iterations/neb0_image01_iter9_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 00:44:34
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 1.10 8 1.86 7 1.88
2 0.362 0.451 0.568- 35 1.10 34 1.10 36 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 1.75
16 0.615 0.611 0.409- 68 1.49 67 1.49 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 0.671- 50 1.02 51 1.02 10 1.73
28 0.639 0.557 0.488- 14 1.73 16 1.75 15 1.75
29 0.626 0.592 0.299- 69 1.02 70 1.02 16 1.72
30 0.698 0.605 0.635- 72 1.01 71 1.01 15 1.73
31 0.349 0.519 0.372- 1 1.10
32 0.324 0.597 0.400- 1 1.10
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 1.49
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 0.568 0.652- 30 1.01
72 0.715 0.644 0.607- 30 1.01
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)
0.349256210 0.559879800 0.421636010
0.361871110 0.450912680 0.568087410
0.453576420 0.544429870 0.411180450
0.592698480 0.322764410 0.310242110
0.528661310 0.365054010 0.463842890
0.515841280 0.223063640 0.268713340
0.330200010 0.526847180 0.532673760
0.404453210 0.602019630 0.417373260
0.224946710 0.510476590 0.555345830
0.169297010 0.427485630 0.678647150
0.220938990 0.361755100 0.522768380
0.587932330 0.356347720 0.427188460
0.576731780 0.233709820 0.292339730
0.654300320 0.476237120 0.460870390
0.645224830 0.584891930 0.598252690
0.614812040 0.610909730 0.408958940
0.333473810 0.587127100 0.607924360
0.277229310 0.504937030 0.524728980
0.406132810 0.646359630 0.512505960
0.404813290 0.653030290 0.329697850
0.616546120 0.307244660 0.495276530
0.610556700 0.431350850 0.432230780
0.592051690 0.195049940 0.386592040
0.606459010 0.196667530 0.212455610
0.205336100 0.431764280 0.586785850
0.222139670 0.374243080 0.409229490
0.121774770 0.475810410 0.671483790
0.638802080 0.557241970 0.487965720
0.625907130 0.591819250 0.299257220
0.698161210 0.604697300 0.634579210
0.348823870 0.519462860 0.371597310
0.324327570 0.597027460 0.399633320
0.357261800 0.619315940 0.594880620
0.358539170 0.409920320 0.519590200
0.349196530 0.432860920 0.632585360
0.397584820 0.461904110 0.576369500
0.485378330 0.572062850 0.410387840
0.452172550 0.513824770 0.350208870
0.454548860 0.510227380 0.468612350
0.431344150 0.675768390 0.522824480
0.433171830 0.661703520 0.300845200
0.219204030 0.556168140 0.633341100
0.199466780 0.537078660 0.477624850
0.156418780 0.355756470 0.686782290
0.192340560 0.451804890 0.760533750
0.266851760 0.340096890 0.547726120
0.187801620 0.308377770 0.543129820
0.248596370 0.398166950 0.381272920
0.193668010 0.384833950 0.375227530
0.121602400 0.523416630 0.695236490
0.099125160 0.469835490 0.621700990
0.573280410 0.354529680 0.264293660
0.628028750 0.327901330 0.290651830
0.615000060 0.260124870 0.477751520
0.509525930 0.398045000 0.419279190
0.527437320 0.386506470 0.531379670
0.511871860 0.316142050 0.466201540
0.506525210 0.169957570 0.264064780
0.506598070 0.247225140 0.205348370
0.495427360 0.245964860 0.321453210
0.594722470 0.146704770 0.384341810
0.593264690 0.192679690 0.153728790
0.676314130 0.447411290 0.541555780
0.686007290 0.475790660 0.384250630
0.617754260 0.647036070 0.604999560
0.628912550 0.531939160 0.660096590
0.565131230 0.610092780 0.416598610
0.631877150 0.679756430 0.427022260
0.609582550 0.553125890 0.269240430
0.657687730 0.595192880 0.274946510
0.719379550 0.567577690 0.652443030
0.714952670 0.643679460 0.607493430
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)
0.34925621 0.55987980 0.42163601
0.36187111 0.45091268 0.56808741
0.45357642 0.54442987 0.41118045
0.59269848 0.32276441 0.31024211
0.52866131 0.36505401 0.46384289
0.51584128 0.22306364 0.26871334
0.33020001 0.52684718 0.53267376
0.40445321 0.60201963 0.41737326
0.22494671 0.51047659 0.55534583
0.16929701 0.42748563 0.67864715
0.22093899 0.36175510 0.52276838
0.58793233 0.35634772 0.42718846
0.57673178 0.23370982 0.29233973
0.65430032 0.47623712 0.46087039
0.64522483 0.58489193 0.59825269
0.61481204 0.61090973 0.40895894
0.33347381 0.58712710 0.60792436
0.27722931 0.50493703 0.52472898
0.40613281 0.64635963 0.51250596
0.40481329 0.65303029 0.32969785
0.61654612 0.30724466 0.49527653
0.61055670 0.43135085 0.43223078
0.59205169 0.19504994 0.38659204
0.60645901 0.19666753 0.21245561
0.20533610 0.43176428 0.58678585
0.22213967 0.37424308 0.40922949
0.12177477 0.47581041 0.67148379
0.63880208 0.55724197 0.48796572
0.62590713 0.59181925 0.29925722
0.69816121 0.60469730 0.63457921
0.34882387 0.51946286 0.37159731
0.32432757 0.59702746 0.39963332
0.35726180 0.61931594 0.59488062
0.35853917 0.40992032 0.51959020
0.34919653 0.43286092 0.63258536
0.39758482 0.46190411 0.57636950
0.48537833 0.57206285 0.41038784
0.45217255 0.51382477 0.35020887
0.45454886 0.51022738 0.46861235
0.43134415 0.67576839 0.52282448
0.43317183 0.66170352 0.30084520
0.21920403 0.55616814 0.63334110
0.19946678 0.53707866 0.47762485
0.15641878 0.35575647 0.68678229
0.19234056 0.45180489 0.76053375
0.26685176 0.34009689 0.54772612
0.18780162 0.30837777 0.54312982
0.24859637 0.39816695 0.38127292
0.19366801 0.38483395 0.37522753
0.12160240 0.52341663 0.69523649
0.09912516 0.46983549 0.62170099
0.57328041 0.35452968 0.26429366
0.62802875 0.32790133 0.29065183
0.61500006 0.26012487 0.47775152
0.50952593 0.39804500 0.41927919
0.52743732 0.38650647 0.53137967
0.51187186 0.31614205 0.46620154
0.50652521 0.16995757 0.26406478
0.50659807 0.24722514 0.20534837
0.49542736 0.24596486 0.32145321
0.59472247 0.14670477 0.38434181
0.59326469 0.19267969 0.15372879
0.67631413 0.44741129 0.54155578
0.68600729 0.47579066 0.38425063
0.61775426 0.64703607 0.60499956
0.62891255 0.53193916 0.66009659
0.56513123 0.61009278 0.41659861
0.63187715 0.67975643 0.42702226
0.60958255 0.55312589 0.26924043
0.65768773 0.59519288 0.27494651
0.71937955 0.56757769 0.65244303
0.71495267 0.64367946 0.60749343
position of ions in cartesian coordinates (Angst):
10.47768630 11.19759600 6.32454015
10.85613330 9.01825360 8.52131115
13.60729260 10.88859740 6.16770675
17.78095440 6.45528820 4.65363165
15.85983930 7.30108020 6.95764335
15.47523840 4.46127280 4.03070010
9.90600030 10.53694360 7.99010640
12.13359630 12.04039260 6.26059890
6.74840130 10.20953180 8.33018745
5.07891030 8.54971260 10.17970725
6.62816970 7.23510200 7.84152570
17.63796990 7.12695440 6.40782690
17.30195340 4.67419640 4.38509595
19.62900960 9.52474240 6.91305585
19.35674490 11.69783860 8.97379035
18.44436120 12.21819460 6.13438410
10.00421430 11.74254200 9.11886540
8.31687930 10.09874060 7.87093470
12.18398430 12.92719260 7.68758940
12.14439870 13.06060580 4.94546775
18.49638360 6.14489320 7.42914795
18.31670100 8.62701700 6.48346170
17.76155070 3.90099880 5.79888060
18.19377030 3.93335060 3.18683415
6.16008300 8.63528560 8.80178775
6.66419010 7.48486160 6.13844235
3.65324310 9.51620820 10.07225685
19.16406240 11.14483940 7.31948580
18.77721390 11.83638500 4.48885830
20.94483630 12.09394600 9.51868815
10.46471610 10.38925720 5.57395965
9.72982710 11.94054920 5.99449980
10.71785400 12.38631880 8.92320930
10.75617510 8.19840640 7.79385300
10.47589590 8.65721840 9.48878040
11.92754460 9.23808220 8.64554250
14.56134990 11.44125700 6.15581760
13.56517650 10.27649540 5.25313305
13.63646580 10.20454760 7.02918525
12.94032450 13.51536780 7.84236720
12.99515490 13.23407040 4.51267800
6.57612090 11.12336280 9.50011650
5.98400340 10.74157320 7.16437275
4.69256340 7.11512940 10.30173435
5.77021680 9.03609780 11.40800625
8.00555280 6.80193780 8.21589180
5.63404860 6.16755540 8.14694730
7.45789110 7.96333900 5.71909380
5.81004030 7.69667900 5.62841295
3.64807200 10.46833260 10.42854735
2.97375480 9.39670980 9.32551485
17.19841230 7.09059360 3.96440490
18.84086250 6.55802660 4.35977745
18.45000180 5.20249740 7.16627280
15.28577790 7.96090000 6.28918785
15.82311960 7.73012940 7.97069505
15.35615580 6.32284100 6.99302310
15.19575630 3.39915140 3.96097170
15.19794210 4.94450280 3.08022555
14.86282080 4.91929720 4.82179815
17.84167410 2.93409540 5.76512715
17.79794070 3.85359380 2.30593185
20.28942390 8.94822580 8.12333670
20.58021870 9.51581320 5.76375945
18.53262780 12.94072140 9.07499340
18.86737650 10.63878320 9.90144885
16.95393690 12.20185560 6.24897915
18.95631450 13.59512860 6.40533390
18.28747650 11.06251780 4.03860645
19.73063190 11.90385760 4.12419765
21.58138650 11.35155380 9.78664545
21.44858010 12.87358920 9.11240145
--------------------------------------------------------------------------------------------------------
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 4253 (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) : 0.1616695E+04 (-0.4227488E+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 = 14261.04188407
-Hartree energ DENC = -19779.70954664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60311087
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02114682
eigenvalues EBANDS = -934.06956173
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1616.69469194 eV
energy without entropy = 1616.71583876 energy(sigma->0) = 1616.70174088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320475E+04 (-0.1243341E+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 = 14261.04188407
-Hartree energ DENC = -19779.70954664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60311087
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05100501
eigenvalues EBANDS = -2254.61707035
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.21933516 eV
energy without entropy = 296.16833015 energy(sigma->0) = 296.20233349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6542483E+03 (-0.6506901E+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 = 14261.04188407
-Hartree energ DENC = -19779.70954664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60311087
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01592196
eigenvalues EBANDS = -2908.83027729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.02895484 eV
energy without entropy = -358.04487680 energy(sigma->0) = -358.03426216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7548216E+02 (-0.7517895E+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 = 14261.04188407
-Hartree energ DENC = -19779.70954664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60311087
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03040507
eigenvalues EBANDS = -2984.32691837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51111281 eV
energy without entropy = -433.54151788 energy(sigma->0) = -433.52124783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1712109E+01 (-0.1709231E+01)
number of electron 183.9999971 magnetization
augmentation part 8.2941991 magnetization
Broyden mixing:
rms(total) = 0.42655E+01 rms(broyden)= 0.42630E+01
rms(prec ) = 0.44259E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.04188407
-Hartree energ DENC = -19779.70954664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60311087
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03062830
eigenvalues EBANDS = -2986.03925034
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.22322154 eV
energy without entropy = -435.25384984 energy(sigma->0) = -435.23343098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4607947E+02 (-0.1504563E+02)
number of electron 183.9999969 magnetization
augmentation part 6.3960305 magnetization
Broyden mixing:
rms(total) = 0.20826E+01 rms(broyden)= 0.20819E+01
rms(prec ) = 0.21206E+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 = 14261.04188407
-Hartree energ DENC = -20206.62863017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95182528
PAW double counting = 10126.46466826 -9980.98192339
entropy T*S EENTRO = 0.04269265
eigenvalues EBANDS = -2533.27597174
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.14374944 eV
energy without entropy = -389.18644208 energy(sigma->0) = -389.15798032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3527557E+01 (-0.1239382E+01)
number of electron 183.9999969 magnetization
augmentation part 6.1021446 magnetization
Broyden mixing:
rms(total) = 0.10415E+01 rms(broyden)= 0.10413E+01
rms(prec ) = 0.10667E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2885
1.2885 1.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.04188407
-Hartree energ DENC = -20346.79724716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.17167002
PAW double counting = 15029.05321415 -14884.28897076
entropy T*S EENTRO = 0.04329867
eigenvalues EBANDS = -2397.08174702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61619243 eV
energy without entropy = -385.65949110 energy(sigma->0) = -385.63062532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1455058E+01 (-0.2363461E+00)
number of electron 183.9999969 magnetization
augmentation part 6.1977898 magnetization
Broyden mixing:
rms(total) = 0.42979E+00 rms(broyden)= 0.42972E+00
rms(prec ) = 0.44856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.2695 1.0743 1.0743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.04188407
-Hartree energ DENC = -20417.67525498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.18666282
PAW double counting = 17253.46057303 -17108.90724241
entropy T*S EENTRO = 0.02858067
eigenvalues EBANDS = -2328.53804286
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16113406 eV
energy without entropy = -384.18971473 energy(sigma->0) = -384.17066095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5539369E+00 (-0.1000862E+00)
number of electron 183.9999969 magnetization
augmentation part 6.1684696 magnetization
Broyden mixing:
rms(total) = 0.10916E+00 rms(broyden)= 0.10900E+00
rms(prec ) = 0.12877E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3430
2.3028 1.1230 0.9730 0.9730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.04188407
-Hartree energ DENC = -20498.42376391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.38653292
PAW double counting = 18926.25669431 -18782.00432934
entropy T*S EENTRO = 0.01884638
eigenvalues EBANDS = -2251.12476720
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60719717 eV
energy without entropy = -383.62604355 energy(sigma->0) = -383.61347930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.7416265E-01 (-0.1390490E-01)
number of electron 183.9999970 magnetization
augmentation part 6.1585009 magnetization
Broyden mixing:
rms(total) = 0.76168E-01 rms(broyden)= 0.76072E-01
rms(prec ) = 0.92267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2803
2.2316 1.4013 1.0375 1.0375 0.6938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.04188407
-Hartree energ DENC = -20516.30261228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.91082515
PAW double counting = 19006.75343420 -18862.46696539
entropy T*S EENTRO = 0.04010993
eigenvalues EBANDS = -2233.75141580
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53303453 eV
energy without entropy = -383.57314446 energy(sigma->0) = -383.54640450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2513617E-01 (-0.3427248E-02)
number of electron 183.9999970 magnetization
augmentation part 6.1553463 magnetization
Broyden mixing:
rms(total) = 0.49891E-01 rms(broyden)= 0.49877E-01
rms(prec ) = 0.65464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3710
2.0591 2.0591 1.1994 1.1994 0.9957 0.7131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.04188407
-Hartree energ DENC = -20529.82071819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.16605786
PAW double counting = 18988.00137585 -18843.65469206
entropy T*S EENTRO = 0.04193848
eigenvalues EBANDS = -2220.52544998
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50789836 eV
energy without entropy = -383.54983684 energy(sigma->0) = -383.52187785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2090694E-01 (-0.2744136E-02)
number of electron 183.9999970 magnetization
augmentation part 6.1544948 magnetization
Broyden mixing:
rms(total) = 0.33017E-01 rms(broyden)= 0.32976E-01
rms(prec ) = 0.45082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3479
2.2969 2.2969 1.1615 1.1615 0.9557 0.9557 0.6075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.04188407
-Hartree energ DENC = -20551.28915742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59399080
PAW double counting = 18989.12346345 -18844.71126998
entropy T*S EENTRO = 0.04165797
eigenvalues EBANDS = -2199.52926591
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48699142 eV
energy without entropy = -383.52864939 energy(sigma->0) = -383.50087741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1338262E-02 (-0.1528955E-02)
number of electron 183.9999969 magnetization
augmentation part 6.1509310 magnetization
Broyden mixing:
rms(total) = 0.33968E-01 rms(broyden)= 0.33843E-01
rms(prec ) = 0.43536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3479
2.6710 2.6710 1.1218 1.1218 0.9591 0.8663 0.8663 0.5061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.04188407
-Hartree energ DENC = -20560.98707073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75189421
PAW double counting = 18975.02392677 -18830.59302771
entropy T*S EENTRO = 0.04053315
eigenvalues EBANDS = -2190.00549852
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48565316 eV
energy without entropy = -383.52618630 energy(sigma->0) = -383.49916420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2638530E-02 (-0.4299639E-02)
number of electron 183.9999970 magnetization
augmentation part 6.1510116 magnetization
Broyden mixing:
rms(total) = 0.34602E-01 rms(broyden)= 0.34409E-01
rms(prec ) = 0.41354E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3202
3.0119 2.5756 0.9971 0.9971 1.1370 1.1370 1.0181 0.6603 0.3475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.04188407
-Hartree energ DENC = -20571.86302144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90523629
PAW double counting = 18948.15799407 -18803.69511438
entropy T*S EENTRO = 0.04231552
eigenvalues EBANDS = -2179.31929141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48829169 eV
energy without entropy = -383.53060721 energy(sigma->0) = -383.50239686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4586720E-02 (-0.6372038E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1497968 magnetization
Broyden mixing:
rms(total) = 0.29411E-01 rms(broyden)= 0.29396E-01
rms(prec ) = 0.34829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2962
3.2584 2.5359 1.2432 1.2432 1.0503 1.0503 0.7380 0.7380 0.6652 0.4398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.04188407
-Hartree energ DENC = -20578.24205023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98588083
PAW double counting = 18940.53962124 -18796.07173683
entropy T*S EENTRO = 0.04193455
eigenvalues EBANDS = -2173.03011764
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49287841 eV
energy without entropy = -383.53481295 energy(sigma->0) = -383.50685659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5893723E-02 (-0.1081435E-02)
number of electron 183.9999970 magnetization
augmentation part 6.1485521 magnetization
Broyden mixing:
rms(total) = 0.15704E-01 rms(broyden)= 0.15547E-01
rms(prec ) = 0.19873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3020
3.5020 2.4798 1.4211 1.4211 0.9352 0.9352 0.9907 0.9907 0.8195 0.4132
0.4132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.04188407
-Hartree energ DENC = -20582.64301364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02837470
PAW double counting = 18934.58031962 -18790.10993039
entropy T*S EENTRO = 0.03969439
eigenvalues EBANDS = -2168.67780648
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49877213 eV
energy without entropy = -383.53846652 energy(sigma->0) = -383.51200359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1201452E-01 (-0.5919894E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1482214 magnetization
Broyden mixing:
rms(total) = 0.22900E-01 rms(broyden)= 0.22824E-01
rms(prec ) = 0.26430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3447
3.8777 2.3617 2.0953 1.1361 1.1361 1.2112 1.1006 0.9050 0.7488 0.7488
0.4333 0.3822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.04188407
-Hartree energ DENC = -20588.23755426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06974992
PAW double counting = 18931.72093898 -18787.25003902
entropy T*S EENTRO = 0.03886785
eigenvalues EBANDS = -2163.13633979
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51078664 eV
energy without entropy = -383.54965449 energy(sigma->0) = -383.52374259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8599468E-02 (-0.2118373E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1489451 magnetization
Broyden mixing:
rms(total) = 0.91773E-02 rms(broyden)= 0.90071E-02
rms(prec ) = 0.11170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4193
5.0173 2.4122 2.4122 1.1963 1.1963 1.0576 1.0576 0.8904 0.8904 0.7492
0.7492 0.4508 0.3710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.04188407
-Hartree energ DENC = -20592.58386294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09459935
PAW double counting = 18929.64574616 -18785.17279217
entropy T*S EENTRO = 0.04009198
eigenvalues EBANDS = -2158.82675817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51938611 eV
energy without entropy = -383.55947810 energy(sigma->0) = -383.53275011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6132649E-02 (-0.7912470E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1488407 magnetization
Broyden mixing:
rms(total) = 0.55754E-02 rms(broyden)= 0.55526E-02
rms(prec ) = 0.68922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4564
5.4364 2.4938 2.4938 1.1856 1.1856 1.1886 1.1886 1.1466 0.8989 0.8989
0.7258 0.7258 0.4532 0.3680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.04188407
-Hartree energ DENC = -20595.63105385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10805975
PAW double counting = 18926.20317575 -18781.72728522
entropy T*S EENTRO = 0.03926191
eigenvalues EBANDS = -2155.80126677
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52551876 eV
energy without entropy = -383.56478067 energy(sigma->0) = -383.53860606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6824910E-02 (-0.5966975E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1482619 magnetization
Broyden mixing:
rms(total) = 0.39870E-02 rms(broyden)= 0.39657E-02
rms(prec ) = 0.49119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5432
6.4689 3.0227 2.3764 1.5864 1.3691 1.3691 0.9604 0.9604 0.9924 0.9924
0.7950 0.7169 0.7169 0.4542 0.3675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.04188407
-Hartree energ DENC = -20597.07784621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10797917
PAW double counting = 18928.94082835 -18784.46563292
entropy T*S EENTRO = 0.03966262
eigenvalues EBANDS = -2154.36092435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53234367 eV
energy without entropy = -383.57200629 energy(sigma->0) = -383.54556454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6150082E-02 (-0.3823275E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1481590 magnetization
Broyden mixing:
rms(total) = 0.38707E-02 rms(broyden)= 0.38504E-02
rms(prec ) = 0.44558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5891
7.0522 3.4379 2.3465 2.0909 1.2538 1.2538 1.0353 1.0353 1.0296 1.0296
0.7273 0.7273 0.7918 0.7918 0.4557 0.3673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.04188407
-Hartree energ DENC = -20598.02031725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09837861
PAW double counting = 18931.44264631 -18786.96717654
entropy T*S EENTRO = 0.03924205
eigenvalues EBANDS = -2153.41485660
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53849375 eV
energy without entropy = -383.57773580 energy(sigma->0) = -383.55157444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2987327E-02 (-0.1901136E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1483006 magnetization
Broyden mixing:
rms(total) = 0.13753E-02 rms(broyden)= 0.13562E-02
rms(prec ) = 0.17032E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6001
7.3543 3.5818 2.2157 2.2157 1.0911 1.0911 1.2933 1.2933 1.1548 1.1548
0.7307 0.7307 0.8754 0.8754 0.7207 0.4557 0.3673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.04188407
-Hartree energ DENC = -20598.31168007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09285320
PAW double counting = 18933.29112149 -18788.81536748
entropy T*S EENTRO = 0.03946858
eigenvalues EBANDS = -2153.12146647
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54148108 eV
energy without entropy = -383.58094966 energy(sigma->0) = -383.55463727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1666758E-02 (-0.8738738E-05)
number of electron 183.9999970 magnetization
augmentation part 6.1483552 magnetization
Broyden mixing:
rms(total) = 0.94181E-03 rms(broyden)= 0.94102E-03
rms(prec ) = 0.11452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6767
7.8471 4.0304 2.5120 2.5120 1.7808 1.0620 1.0620 1.3102 1.1395 1.1395
0.7339 0.7339 1.0040 0.8790 0.8790 0.7316 0.4557 0.3673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.04188407
-Hartree energ DENC = -20598.40179006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08998477
PAW double counting = 18933.35012627 -18788.87411185
entropy T*S EENTRO = 0.03940353
eigenvalues EBANDS = -2153.03035017
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54314784 eV
energy without entropy = -383.58255137 energy(sigma->0) = -383.55628235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1188181E-02 (-0.5817637E-05)
number of electron 183.9999970 magnetization
augmentation part 6.1483766 magnetization
Broyden mixing:
rms(total) = 0.11682E-02 rms(broyden)= 0.11658E-02
rms(prec ) = 0.13258E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7162
8.2032 4.7004 2.6087 2.6087 1.5706 1.5706 1.1095 1.1095 1.2639 1.0656
1.0656 0.7319 0.7319 0.9270 0.9270 0.8769 0.7130 0.4557 0.3673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.04188407
-Hartree energ DENC = -20598.43666081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08731263
PAW double counting = 18933.00543819 -18788.52919728
entropy T*S EENTRO = 0.03947257
eigenvalues EBANDS = -2152.99429099
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54433602 eV
energy without entropy = -383.58380859 energy(sigma->0) = -383.55749354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3737354E-03 (-0.1636809E-05)
number of electron 183.9999970 magnetization
augmentation part 6.1482987 magnetization
Broyden mixing:
rms(total) = 0.31808E-03 rms(broyden)= 0.31013E-03
rms(prec ) = 0.39373E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7539
8.4482 5.0887 2.6838 2.6838 1.8742 1.8742 1.1037 1.1037 1.1120 1.1120
1.1347 1.1347 0.7316 0.7316 0.9859 0.8776 0.8776 0.6971 0.4558 0.3673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.04188407
-Hartree energ DENC = -20598.46663523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08752965
PAW double counting = 18933.25602059 -18788.77994955
entropy T*S EENTRO = 0.03940376
eigenvalues EBANDS = -2152.96466864
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54470975 eV
energy without entropy = -383.58411352 energy(sigma->0) = -383.55784434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2222482E-03 (-0.8520911E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1482479 magnetization
Broyden mixing:
rms(total) = 0.29304E-03 rms(broyden)= 0.29237E-03
rms(prec ) = 0.34501E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7401
8.5586 5.3521 2.8776 2.5794 1.7501 1.5457 1.3504 1.3504 1.1273 1.1273
1.1023 1.1023 1.1153 0.7319 0.7319 0.8747 0.8747 0.8683 0.6981 0.4558
0.3673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.04188407
-Hartree energ DENC = -20598.46799319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08723996
PAW double counting = 18932.87858404 -18788.40264948
entropy T*S EENTRO = 0.03939718
eigenvalues EBANDS = -2152.96310018
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54493200 eV
energy without entropy = -383.58432918 energy(sigma->0) = -383.55806440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.7250738E-04 (-0.2330336E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1482519 magnetization
Broyden mixing:
rms(total) = 0.15607E-03 rms(broyden)= 0.15567E-03
rms(prec ) = 0.19599E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7963
8.6961 5.6691 3.0916 2.6885 2.0836 1.8278 1.8278 1.1030 1.1030 1.2713
1.2713 1.1224 1.1224 0.7318 0.7318 0.8967 0.8967 0.9298 0.9298 0.7016
0.4558 0.3673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.04188407
-Hartree energ DENC = -20598.47385995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08725773
PAW double counting = 18932.76068040 -18788.28475724
entropy T*S EENTRO = 0.03940697
eigenvalues EBANDS = -2152.95732209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54500451 eV
energy without entropy = -383.58441148 energy(sigma->0) = -383.55814017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.8898299E-04 (-0.3892340E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1482884 magnetization
Broyden mixing:
rms(total) = 0.20651E-03 rms(broyden)= 0.20593E-03
rms(prec ) = 0.23197E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7882
8.8542 5.8358 3.5250 2.3821 2.3821 1.9361 1.3461 1.3461 1.0930 1.0930
1.2668 1.2668 1.1128 1.1128 0.7319 0.7319 0.9178 0.9178 0.8769 0.8769
0.7000 0.4558 0.3673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.04188407
-Hartree energ DENC = -20598.46883224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08694427
PAW double counting = 18932.50527766 -18788.02935854
entropy T*S EENTRO = 0.03941516
eigenvalues EBANDS = -2152.96212948
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54509349 eV
energy without entropy = -383.58450865 energy(sigma->0) = -383.55823188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1544653E-04 (-0.1059057E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1482820 magnetization
Broyden mixing:
rms(total) = 0.88869E-04 rms(broyden)= 0.88151E-04
rms(prec ) = 0.10198E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7645
8.8364 5.8909 3.5505 2.3235 2.3235 2.1090 1.4405 1.4405 1.3228 1.3228
1.0809 1.0809 1.1029 1.1029 0.7318 0.7318 0.3673 0.4558 0.9491 0.9491
0.8803 0.8277 0.8277 0.6988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.04188407
-Hartree energ DENC = -20598.47366526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08717697
PAW double counting = 18932.55085563 -18788.07494837
entropy T*S EENTRO = 0.03940339
eigenvalues EBANDS = -2152.95752097
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54510894 eV
energy without entropy = -383.58451233 energy(sigma->0) = -383.55824340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1063979E-04 (-0.5427705E-07)
number of electron 183.9999970 magnetization
augmentation part 6.1482643 magnetization
Broyden mixing:
rms(total) = 0.78701E-04 rms(broyden)= 0.78488E-04
rms(prec ) = 0.92384E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8310
8.9466 6.3848 4.2180 2.6076 2.6076 2.0104 1.6694 1.2928 1.2928 1.4125
1.4125 1.0802 1.0802 1.0851 1.0851 0.7318 0.7318 0.9006 0.9006 0.9866
0.9078 0.9078 0.6997 0.4558 0.3673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.04188407
-Hartree energ DENC = -20598.47393610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08726123
PAW double counting = 18932.61279541 -18788.13688907
entropy T*S EENTRO = 0.03939986
eigenvalues EBANDS = -2152.95734058
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54511958 eV
energy without entropy = -383.58451944 energy(sigma->0) = -383.55825287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1502547E-04 (-0.4911017E-07)
number of electron 183.9999970 magnetization
augmentation part 6.1482654 magnetization
Broyden mixing:
rms(total) = 0.32246E-04 rms(broyden)= 0.32088E-04
rms(prec ) = 0.38823E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8378
9.0176 6.5835 4.5279 2.7430 2.5512 1.9432 1.9432 1.2174 1.2174 1.3708
1.3708 1.0887 1.0887 1.3105 1.1322 1.1322 0.7318 0.7318 0.3673 0.4558
0.9003 0.9003 0.9299 0.9299 0.8989 0.6996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.04188407
-Hartree energ DENC = -20598.47268405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08722274
PAW double counting = 18932.63461194 -18788.15868259
entropy T*S EENTRO = 0.03940128
eigenvalues EBANDS = -2152.95859359
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54513460 eV
energy without entropy = -383.58453588 energy(sigma->0) = -383.55826836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4436719E-05 (-0.1614892E-07)
number of electron 183.9999970 magnetization
augmentation part 6.1482654 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.04188407
-Hartree energ DENC = -20598.47200754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08722437
PAW double counting = 18932.63770956 -18788.16177838
entropy T*S EENTRO = 0.03940085
eigenvalues EBANDS = -2152.95927758
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54513904 eV
energy without entropy = -383.58453989 energy(sigma->0) = -383.55827266
--------------------------------------------------------------------------------------------------------
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 -57.6106 2 -57.5299 3 -57.9227 4 -57.7037 5 -57.6298
6 -58.0365 7 -93.1783 8 -93.4821 9 -93.2693 10 -92.9896
11 -92.9440 12 -93.2418 13 -93.6024 14 -93.2842 15 -93.0196
16 -93.1516 17 -79.4786 18 -79.9084 19 -80.4127 20 -80.1734
21 -79.5566 22 -79.9213 23 -80.5147 24 -80.2899 25 -72.1496
26 -72.3368 27 -72.4787 28 -72.1460 29 -72.6372 30 -72.3691
31 -41.7156 32 -41.6368 33 -43.5276 34 -41.3403 35 -41.2872
36 -41.3730 37 -41.7122 38 -41.7290 39 -41.6822 40 -44.7639
41 -44.5944 42 -40.0289 43 -39.9293 44 -39.9913 45 -39.9902
46 -39.9048 47 -39.9800 48 -43.0511 49 -43.0702 50 -43.1728
51 -43.1931 52 -41.8304 53 -41.7329 54 -43.6335 55 -41.4530
56 -41.3904 57 -41.4669 58 -41.8224 59 -41.8729 60 -41.8051
61 -44.8257 62 -44.7275 63 -40.0443 64 -40.0148 65 -40.0802
66 -40.0505 67 -40.1092 68 -40.1278 69 -43.2988 70 -43.2591
71 -43.1328 72 -43.1535
E-fermi : -5.3261 XC(G=0): -1.0450 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0734 2.00000
2 -24.9253 2.00000
3 -24.5079 2.00000
4 -24.4213 2.00000
5 -24.2578 2.00000
6 -24.2035 2.00000
7 -23.7295 2.00000
8 -23.6801 2.00000
9 -20.8000 2.00000
10 -20.6639 2.00000
11 -20.5472 2.00000
12 -20.4814 2.00000
13 -19.7970 2.00000
14 -19.7102 2.00000
15 -17.3303 2.00000
16 -17.2214 2.00000
17 -16.8318 2.00000
18 -16.7379 2.00000
19 -16.4341 2.00000
20 -16.3553 2.00000
21 -13.7451 2.00000
22 -13.7319 2.00000
23 -13.4629 2.00000
24 -13.3372 2.00000
25 -13.0034 2.00000
26 -12.9551 2.00000
27 -12.5417 2.00000
28 -12.4231 2.00000
29 -12.4047 2.00000
30 -12.3243 2.00000
31 -11.8187 2.00000
32 -11.7503 2.00000
33 -11.6735 2.00000
34 -11.5944 2.00000
35 -11.5442 2.00000
36 -11.4652 2.00000
37 -10.7189 2.00000
38 -10.6225 2.00000
39 -10.3210 2.00000
40 -10.2232 2.00000
41 -10.0337 2.00000
42 -9.9840 2.00000
43 -9.8855 2.00000
44 -9.8035 2.00000
45 -9.7963 2.00000
46 -9.7717 2.00000
47 -9.7010 2.00000
48 -9.6209 2.00000
49 -9.5608 2.00000
50 -9.4990 2.00000
51 -9.3740 2.00000
52 -9.3281 2.00000
53 -9.2850 2.00000
54 -9.1746 2.00000
55 -9.1659 2.00000
56 -9.1090 2.00000
57 -8.8403 2.00000
58 -8.8041 2.00000
59 -8.7489 2.00000
60 -8.7115 2.00000
61 -8.6282 2.00000
62 -8.4810 2.00000
63 -8.3106 2.00000
64 -8.2511 2.00000
65 -8.2172 2.00000
66 -8.1435 2.00000
67 -8.0299 2.00000
68 -8.0220 2.00000
69 -7.8581 2.00000
70 -7.7916 2.00000
71 -7.7361 2.00000
72 -7.5512 2.00000
73 -7.4798 2.00000
74 -7.3898 2.00000
75 -7.3145 2.00000
76 -7.2419 2.00000
77 -7.2087 2.00000
78 -7.1187 2.00000
79 -7.0914 2.00000
80 -7.0089 2.00000
81 -6.8819 2.00000
82 -6.8452 2.00000
83 -6.7232 2.00000
84 -6.6695 2.00000
85 -6.2558 2.00000
86 -6.2420 2.00000
87 -6.0458 2.00000
88 -6.0324 2.00001
89 -5.8128 2.00310
90 -5.5539 2.06838
91 -5.5092 2.02789
92 -5.4608 1.90062
93 -0.9376 -0.00000
94 -0.7481 -0.00000
95 -0.5360 -0.00000
96 -0.4592 -0.00000
97 -0.2936 -0.00000
98 -0.2669 -0.00000
99 -0.1162 -0.00000
100 -0.0641 -0.00000
101 0.0275 0.00000
102 0.1921 0.00000
103 0.2213 0.00000
104 0.2424 0.00000
105 0.2909 0.00000
106 0.3466 0.00000
107 0.3919 0.00000
108 0.4301 0.00000
109 0.4638 0.00000
110 0.4720 0.00000
111 0.5224 0.00000
112 0.5870 0.00000
113 0.6009 0.00000
114 0.6588 0.00000
115 0.7075 0.00000
116 0.7151 0.00000
117 0.7402 0.00000
118 0.7708 0.00000
119 0.8024 0.00000
120 0.8232 0.00000
121 0.8499 0.00000
122 0.8707 0.00000
123 0.9177 0.00000
124 0.9238 0.00000
125 0.9922 0.00000
126 1.0140 0.00000
127 1.0646 0.00000
128 1.0670 0.00000
129 1.0884 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
10.182 13.539 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.539 18.003 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.441
-0.001 -0.001 8.448 0.004 -0.005 -18.666 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.269 -3.082 0.019 -0.194 -0.116 0.002 -0.030 -0.018
-3.082 1.333 -0.014 0.156 0.084 -0.001 0.017 0.010
0.019 -0.014 1.593 -0.005 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.005 1.600 -0.007 0.005 0.128 0.002
-0.116 0.084 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.137 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 2997.20068 5398.66037 5865.16847 961.22253 1028.49436 -825.29095
Hartree 5088.39831 7419.59639 8090.46959 728.16003 866.37715 -786.29813
E(xc) -724.01188 -723.55638 -724.01746 0.72218 0.40446 0.01032
Local -10066.79625-14780.27707-15960.09689 -1647.00781 -1882.03970 1624.20309
n-local -63.41343 -63.57526 -66.45501 0.26433 0.54392 1.11836
augment 10.07789 9.30569 11.93130 -2.13312 -0.59431 -0.50100
Kinetic 2734.12378 2715.98690 2758.82930 -41.20950 -13.06138 -13.16156
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.6581531 -11.0966233 -11.4079428 0.0186429 0.1245038 0.0801336
in kB -2.0753810 -1.9754176 -2.0308386 0.0033188 0.0221641 0.0142654
external PRESSURE = -2.0272124 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.822E+02 -.149E+02 0.117E+03 -.808E+02 0.147E+02 -.113E+03 -.132E+01 0.188E+00 -.338E+01 0.738E-04 0.140E-04 0.201E-04
-.323E+02 0.124E+03 -.749E+02 0.305E+02 -.122E+03 0.741E+02 0.174E+01 -.244E+01 0.779E+00 0.564E-04 0.634E-05 0.503E-04
-.593E+02 0.172E+02 0.418E+02 0.570E+02 -.154E+02 -.415E+02 0.230E+01 -.178E+01 -.370E+00 0.110E-04 0.298E-04 -.877E-05
-.584E+02 -.111E+02 0.121E+03 0.573E+02 0.962E+01 -.117E+03 0.113E+01 0.151E+01 -.327E+01 -.214E-04 0.593E-05 0.345E-04
0.984E+02 0.327E+02 -.638E+02 -.954E+02 -.328E+02 0.630E+02 -.307E+01 0.149E+00 0.814E+00 -.138E-04 -.895E-05 0.302E-04
0.121E+03 0.837E+02 0.696E+02 -.119E+03 -.835E+02 -.688E+02 -.293E+01 -.212E+00 -.837E+00 0.221E-04 0.404E-04 0.460E-04
0.615E+01 0.216E+02 -.908E+00 -.252E+01 -.217E+02 0.874E+00 -.368E+01 0.136E+00 0.325E-01 0.357E-04 0.179E-04 0.399E-04
-.369E+01 -.214E+02 0.583E+02 0.420E+01 0.181E+02 -.591E+02 -.501E+00 0.332E+01 0.813E+00 0.649E-04 0.789E-05 0.273E-04
0.172E+03 -.127E+03 -.123E+02 -.174E+03 0.129E+03 0.129E+02 0.222E+01 -.203E+01 -.567E+00 0.714E-04 0.476E-04 -.240E-04
0.889E+02 0.755E+02 -.134E+03 -.893E+02 -.764E+02 0.136E+03 0.382E+00 0.872E+00 -.222E+01 0.326E-04 -.874E-05 0.827E-05
0.596E+02 0.183E+03 -.160E+02 -.590E+02 -.185E+03 0.153E+02 -.547E+00 0.235E+01 0.699E+00 0.327E-04 -.226E-04 -.679E-04
0.104E+02 0.333E+02 0.657E+01 -.126E+02 -.356E+02 -.682E+01 0.222E+01 0.228E+01 0.276E+00 0.600E-05 0.730E-04 0.160E-04
0.175E+02 0.479E+02 0.751E+02 -.199E+02 -.459E+02 -.760E+02 0.246E+01 -.202E+01 0.931E+00 -.305E-04 0.191E-04 0.259E-04
-.224E+03 0.143E+02 -.184E+02 0.227E+03 -.143E+02 0.193E+02 -.336E+01 -.355E-01 -.855E+00 -.703E-04 0.794E-04 -.219E-04
-.111E+02 -.716E+02 -.133E+03 0.103E+02 0.721E+02 0.135E+03 0.943E+00 -.446E+00 -.219E+01 -.194E-04 -.901E-05 -.139E-03
-.657E+01 -.170E+03 0.174E+02 0.565E+01 0.172E+03 -.183E+02 0.920E+00 -.157E+01 0.986E+00 0.971E-05 -.461E-04 0.313E-04
0.103E+03 -.186E+03 -.274E+03 -.128E+03 0.184E+03 0.303E+03 0.251E+02 0.151E+01 -.286E+02 0.105E-03 -.263E-06 0.455E-04
0.138E+03 -.437E+01 0.490E+02 -.137E+03 -.552E+01 -.600E+02 -.105E+01 0.989E+01 0.110E+02 0.960E-04 0.151E-04 0.261E-04
-.227E+02 -.246E+03 -.158E+03 -.653E+01 0.238E+03 0.175E+03 0.292E+02 0.789E+01 -.171E+02 0.446E-04 -.332E-04 0.484E-04
0.687E+02 -.227E+03 0.238E+03 -.104E+03 0.239E+03 -.245E+03 0.355E+02 -.118E+02 0.702E+01 0.450E-04 -.102E-03 0.526E-04
-.212E+03 0.139E+03 -.254E+03 0.230E+03 -.122E+03 0.283E+03 -.179E+02 -.173E+02 -.290E+02 -.226E-04 -.498E-04 0.508E-04
-.777E+02 -.572E+02 0.218E+02 0.655E+02 0.684E+02 -.280E+02 0.123E+02 -.111E+02 0.624E+01 -.255E-05 0.845E-04 -.900E-06
-.897E+02 0.248E+03 -.141E+03 0.946E+02 -.223E+03 0.166E+03 -.485E+01 -.246E+02 -.250E+02 -.289E-04 0.248E-04 0.680E-04
-.199E+03 0.179E+03 0.203E+03 0.232E+03 -.189E+03 -.189E+03 -.334E+02 0.104E+02 -.143E+02 -.524E-04 0.305E-04 0.779E-04
0.125E+03 0.628E+02 -.540E+02 -.125E+03 -.643E+02 0.546E+02 -.259E+00 0.157E+01 -.611E+00 0.316E-04 0.443E-05 -.418E-04
0.989E+02 0.131E+03 0.161E+03 -.966E+02 -.146E+03 -.159E+03 -.236E+01 0.152E+02 -.265E+01 0.497E-05 -.138E-04 0.962E-05
0.205E+03 -.311E+02 -.700E+02 -.204E+03 0.215E+02 0.794E+02 -.312E+00 0.961E+01 -.931E+01 -.878E-05 0.325E-04 -.797E-04
-.103E+03 -.915E+02 -.401E+02 0.104E+03 0.924E+02 0.401E+02 -.663E+00 -.869E+00 -.845E-01 -.166E-04 0.329E-04 -.651E-04
-.778E+02 -.123E+03 0.176E+03 0.701E+02 0.136E+03 -.176E+03 0.793E+01 -.136E+02 -.186E+00 -.394E-04 0.259E-04 0.171E-04
-.169E+03 -.903E+02 -.124E+03 0.159E+03 0.940E+02 0.135E+03 0.101E+02 -.381E+01 -.107E+02 -.119E-03 -.190E-04 -.119E-03
0.182E+02 0.434E+02 0.689E+02 -.183E+02 -.473E+02 -.725E+02 0.115E+00 0.384E+01 0.361E+01 0.202E-04 -.544E-05 -.888E-05
0.640E+02 -.534E+02 0.447E+02 -.676E+02 0.570E+02 -.463E+02 0.360E+01 -.353E+01 0.162E+01 0.151E-04 0.430E-05 0.511E-05
-.403E+02 -.846E+02 -.283E+02 0.460E+02 0.899E+02 0.268E+02 -.579E+01 -.538E+01 0.143E+01 0.166E-04 -.541E-05 0.156E-05
0.834E+00 0.711E+02 0.275E+02 -.132E+01 -.751E+02 -.310E+02 0.484E+00 0.404E+01 0.351E+01 0.135E-04 -.587E-05 0.596E-05
0.114E+02 0.432E+02 -.715E+02 -.132E+02 -.450E+02 0.762E+02 0.185E+01 0.179E+01 -.474E+01 0.143E-04 -.587E-05 0.239E-04
-.551E+02 0.148E+02 -.294E+02 0.603E+02 -.138E+02 0.300E+02 -.521E+01 -.102E+01 -.653E+00 0.211E-04 0.350E-05 0.156E-04
-.542E+02 -.330E+02 0.750E+01 0.589E+02 0.356E+02 -.754E+01 -.468E+01 -.261E+01 0.416E-01 -.447E-05 0.424E-06 -.115E-05
-.293E+01 0.346E+02 0.635E+02 0.276E+01 -.376E+02 -.679E+02 0.169E+00 0.300E+01 0.444E+01 0.290E-05 0.109E-04 -.207E-05
-.131E+02 0.364E+02 -.408E+02 0.133E+02 -.398E+02 0.450E+02 -.193E+00 0.337E+01 -.421E+01 0.178E-05 0.138E-04 -.135E-05
-.748E+02 -.904E+02 -.353E+02 0.811E+02 0.954E+02 0.368E+02 -.635E+01 -.509E+01 -.152E+01 -.793E-05 -.233E-04 0.347E-05
-.747E+02 -.468E+02 0.706E+02 0.818E+02 0.484E+02 -.745E+02 -.713E+01 -.162E+01 0.387E+01 -.391E-06 -.267E-04 0.173E-04
0.291E+02 -.470E+02 -.378E+02 -.294E+02 0.489E+02 0.402E+02 0.310E+00 -.192E+01 -.241E+01 0.124E-04 0.822E-05 0.238E-06
0.511E+02 -.357E+02 0.375E+02 -.527E+02 0.368E+02 -.399E+02 0.158E+01 -.110E+01 0.242E+01 -.309E-05 0.863E-06 0.410E-07
0.317E+02 0.505E+02 -.233E+02 -.326E+02 -.535E+02 0.236E+02 0.819E+00 0.299E+01 -.284E+00 0.138E-04 0.333E-06 -.871E-05
0.160E+01 -.344E+01 -.554E+02 -.154E+00 0.443E+01 0.580E+02 -.144E+01 -.990E+00 -.256E+01 0.248E-04 -.722E-06 0.417E-05
-.191E+02 0.490E+02 -.138E+02 0.219E+02 -.499E+02 0.145E+02 -.284E+01 0.907E+00 -.782E+00 0.134E-04 -.225E-05 0.399E-05
0.389E+02 0.563E+02 -.503E+01 -.410E+02 -.585E+02 0.566E+01 0.205E+01 0.225E+01 -.631E+00 0.847E-05 0.565E-05 -.683E-05
-.360E+02 -.111E+02 0.613E+02 0.417E+02 0.144E+02 -.643E+02 -.565E+01 -.329E+01 0.299E+01 -.185E-04 -.135E-04 0.160E-04
0.827E+02 0.112E+01 0.624E+02 -.887E+02 0.280E+00 -.661E+02 0.603E+01 -.140E+01 0.365E+01 0.253E-04 -.389E-05 0.222E-04
0.328E+02 -.777E+02 -.371E+02 -.329E+02 0.845E+02 0.397E+02 0.655E-01 -.673E+01 -.262E+01 -.366E-05 0.201E-04 -.103E-04
0.828E+02 0.406E+01 0.469E+02 -.877E+02 -.495E+01 -.521E+02 0.487E+01 0.892E+00 0.524E+01 -.150E-04 0.761E-05 -.268E-04
0.211E+02 -.355E+02 0.665E+02 -.238E+02 0.386E+02 -.698E+02 0.273E+01 -.306E+01 0.328E+01 -.113E-04 0.124E-04 0.109E-05
-.815E+02 -.524E+01 0.434E+02 0.865E+02 0.575E+01 -.448E+02 -.506E+01 -.514E+00 0.143E+01 0.207E-06 0.526E-05 0.110E-04
-.302E+02 0.100E+03 -.195E+02 0.299E+02 -.108E+03 0.175E+02 0.256E+00 0.781E+01 0.200E+01 -.400E-05 -.293E-04 0.698E-05
0.449E+02 -.227E+02 0.288E+02 -.477E+02 0.260E+02 -.320E+02 0.282E+01 -.323E+01 0.322E+01 -.908E-05 0.113E-04 -.522E-05
0.176E+02 -.108E+02 -.726E+02 -.178E+02 0.129E+02 0.776E+02 0.198E+00 -.209E+01 -.496E+01 -.633E-05 0.263E-05 0.241E-04
0.480E+02 0.586E+02 -.202E+02 -.505E+02 -.633E+02 0.204E+02 0.248E+01 0.474E+01 -.230E+00 -.807E-05 -.135E-04 0.138E-04
0.379E+02 0.742E+02 0.153E+02 -.393E+02 -.794E+02 -.156E+02 0.142E+01 0.518E+01 0.340E+00 0.130E-04 0.263E-04 0.103E-04
0.369E+02 -.891E+01 0.669E+02 -.384E+02 0.112E+02 -.715E+02 0.142E+01 -.234E+01 0.459E+01 0.403E-05 0.873E-05 0.157E-04
0.593E+02 0.106E+01 -.250E+02 -.624E+02 0.116E+01 0.289E+02 0.305E+01 -.223E+01 -.386E+01 0.907E-05 0.743E-05 0.510E-05
-.208E+02 0.126E+03 -.139E+02 0.216E+02 -.134E+03 0.138E+02 -.774E+00 0.825E+01 0.904E-01 0.290E-06 -.115E-04 0.146E-04
0.167E+02 0.293E+02 0.111E+03 -.199E+02 -.301E+02 -.118E+03 0.318E+01 0.807E+00 0.764E+01 -.757E-05 0.398E-05 0.513E-05
-.553E+02 0.218E+02 -.396E+02 0.566E+02 -.230E+02 0.421E+02 -.136E+01 0.125E+01 -.248E+01 -.624E-05 0.348E-05 -.137E-04
-.680E+02 0.237E+01 0.333E+02 0.699E+02 -.239E+01 -.357E+02 -.197E+01 0.228E-01 0.237E+01 -.541E-05 0.139E-04 0.284E-05
0.119E+02 -.501E+02 -.262E+02 -.135E+02 0.526E+02 0.265E+02 0.168E+01 -.254E+01 -.274E+00 -.136E-04 -.804E-05 -.221E-04
0.275E+01 0.149E+02 -.515E+02 -.378E+01 -.171E+02 0.534E+02 0.103E+01 0.218E+01 -.195E+01 -.145E-04 0.211E-05 -.198E-04
0.265E+02 -.304E+02 0.111E+01 -.295E+02 0.304E+02 -.870E+00 0.301E+01 0.247E-01 -.241E+00 0.494E-05 -.257E-06 -.235E-05
-.226E+02 -.633E+02 0.642E+00 0.236E+02 0.661E+02 -.112E+00 -.103E+01 -.285E+01 -.542E+00 -.103E-04 -.215E-04 -.381E-05
0.205E+02 0.343E+02 0.650E+02 -.239E+02 -.395E+02 -.681E+02 0.347E+01 0.533E+01 0.320E+01 -.904E-05 0.866E-05 0.477E-05
-.880E+02 -.237E+02 0.528E+02 0.943E+02 0.242E+02 -.553E+02 -.656E+01 -.550E+00 0.258E+01 -.124E-04 -.107E-05 0.126E-04
-.775E+02 0.424E+02 -.380E+02 0.821E+02 -.478E+02 0.401E+02 -.453E+01 0.530E+01 -.203E+01 -.416E-04 0.206E-04 -.369E-04
-.665E+02 -.727E+02 0.139E+02 0.702E+02 0.785E+02 -.168E+02 -.359E+01 -.565E+01 0.283E+01 -.401E-04 -.390E-04 -.103E-04
-----------------------------------------------------------------------------------------------
-.429E+02 0.225E+02 0.924E+02 -.227E-12 -.156E-12 0.142E-13 0.429E+02 -.225E+02 -.924E+02 0.281E-03 0.265E-03 0.225E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.47769 11.19760 6.32454 0.003874 -0.004340 -0.001530
10.85613 9.01825 8.52131 0.000394 0.000085 -0.001607
13.60729 10.88860 6.16771 0.009277 -0.000501 -0.005160
17.78095 6.45529 4.65363 0.007016 0.010629 -0.002634
15.85984 7.30108 6.95764 0.003260 0.007271 -0.003991
15.47524 4.46127 4.03070 0.004181 0.002923 0.003963
9.90600 10.53694 7.99011 -0.051887 -0.015775 -0.001943
12.13360 12.04039 6.26060 0.011068 -0.001401 0.006232
6.74840 10.20953 8.33019 -0.057398 -0.003492 0.014690
5.07891 8.54971 10.17971 -0.001625 -0.001895 -0.011405
6.62817 7.23510 7.84153 -0.013228 0.016836 0.005450
17.63797 7.12695 6.40783 -0.019299 -0.045139 0.018133
17.30195 4.67420 4.38510 0.008268 -0.020848 -0.002713
19.62901 9.52474 6.91306 0.001462 -0.046768 0.027306
19.35674 11.69784 8.97379 0.102531 0.041761 0.097959
18.44436 12.21819 6.13438 0.004518 0.024957 0.084143
10.00421 11.74254 9.11887 0.026152 0.024222 -0.001966
8.31688 10.09874 7.87093 0.106716 0.011446 -0.015309
12.18398 12.92719 7.68759 0.012586 0.007372 0.010538
12.14440 13.06061 4.94547 0.017845 0.014813 -0.007053
18.49638 6.14489 7.42915 -0.008317 0.021598 -0.008863
18.31670 8.62702 6.48346 0.031190 0.048333 0.000898
17.76155 3.90100 5.79888 0.001952 0.006426 -0.004055
18.19377 3.93335 3.18683 -0.001081 0.006434 0.017984
6.16008 8.63529 8.80179 -0.002876 -0.003919 0.001604
6.66419 7.48486 6.13844 0.013881 0.003553 -0.000415
3.65324 9.51621 10.07226 0.014448 0.009979 0.018476
19.16406 11.14484 7.31949 -0.031484 0.011937 -0.074799
18.77721 11.83639 4.48886 0.169591 -0.127482 -0.193547
20.94484 12.09395 9.51869 -0.279318 -0.049793 0.022547
10.46472 10.38926 5.57396 -0.000956 -0.006311 -0.003809
9.72983 11.94055 5.99450 -0.011077 0.000525 -0.001681
10.71785 12.38632 8.92321 -0.025459 -0.025560 0.003663
10.75618 8.19841 7.79385 0.000359 -0.004507 0.000953
10.47590 8.65722 9.48878 0.000704 -0.002924 0.003856
11.92754 9.23808 8.64554 -0.004971 -0.000251 -0.001011
14.56135 11.44126 6.15582 -0.012000 -0.004407 0.002786
13.56518 10.27650 5.25313 0.003812 0.000079 0.003785
13.63647 10.20455 7.02919 -0.002242 0.006690 -0.005274
12.94032 13.51537 7.84237 -0.018760 -0.009905 -0.006360
12.99515 13.23407 4.51268 -0.022403 -0.005499 0.007291
6.57612 11.12336 9.50012 -0.001365 -0.001266 -0.001924
5.98400 10.74157 7.16437 -0.003785 0.001464 -0.002554
4.69256 7.11513 10.30173 0.002658 0.004937 0.004281
5.77022 9.03610 11.40801 0.003695 0.005230 0.004689
8.00555 6.80194 8.21589 0.006571 -0.004713 -0.004075
5.63405 6.16756 8.14695 -0.001839 -0.005478 -0.001126
7.45789 7.96334 5.71909 -0.003915 0.001006 -0.002347
5.81004 7.69668 5.62841 -0.010506 0.006892 -0.008317
3.64807 10.46833 10.42855 0.000256 -0.005902 -0.006929
2.97375 9.39671 9.32551 -0.004496 0.001763 -0.003982
17.19841 7.09059 3.96440 0.000430 0.000898 -0.001014
18.84086 6.55803 4.35978 -0.002165 -0.001884 -0.000703
18.45000 5.20250 7.16627 0.000343 -0.007798 -0.004130
15.28578 7.96090 6.28919 0.000131 0.001070 0.003026
15.82312 7.73013 7.97070 -0.001503 -0.001340 -0.005077
15.35616 6.32284 6.99302 -0.000527 0.002790 -0.004575
15.19576 3.39915 3.96097 0.003335 -0.007132 0.002755
15.19794 4.94450 3.08023 -0.004503 -0.001010 -0.000270
14.86282 4.91930 4.82180 -0.002481 -0.002156 0.005866
17.84167 2.93410 5.76513 0.007704 0.002457 -0.003463
17.79794 3.85359 2.30593 -0.002852 0.001148 -0.010493
20.28942 8.94823 8.12334 -0.005637 0.007374 -0.017397
20.58022 9.51581 5.76376 0.001975 0.002960 -0.013364
18.53263 12.94072 9.07499 0.003670 -0.012513 -0.015044
18.86738 10.63878 9.90145 0.000055 -0.003001 -0.018019
16.95394 12.20186 6.24898 -0.018915 0.003679 0.003438
18.95631 13.59513 6.40533 -0.005032 -0.015671 -0.011310
18.28748 11.06252 4.03861 0.034600 0.099711 0.053762
19.73063 11.90386 4.12420 -0.192599 -0.005797 0.089030
21.58139 11.35155 9.78665 0.101426 -0.098182 0.034943
21.44858 12.87359 9.11240 0.104565 0.133311 -0.062805
-----------------------------------------------------------------------------------
total drift: 0.002047 0.027780 0.004160
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5451390415 eV
energy without entropy= -383.5845398876 energy(sigma->0) = -383.55827266
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.179
2 0.672 1.505 0.017 2.194
3 0.671 1.504 0.017 2.192
4 0.672 1.492 0.013 2.177
5 0.672 1.504 0.017 2.193
6 0.672 1.504 0.017 2.193
7 0.666 0.958 0.333 1.958
8 0.672 0.959 0.317 1.948
9 0.675 0.966 0.273 1.913
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.896
12 0.667 0.959 0.335 1.961
13 0.672 0.958 0.317 1.947
14 0.674 0.967 0.273 1.913
15 0.678 0.981 0.237 1.896
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 2.943 0.011 4.199
21 1.245 2.946 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 4.199
25 0.976 2.189 0.006 3.171
26 0.963 2.238 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.963 2.231 0.014 3.208
30 0.963 2.240 0.014 3.217
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.161
41 0.155 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 0.151 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 0.160 0.004 0.000 0.164
70 0.159 0.004 0.000 0.164
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.04 91.90
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): 316.342
User time (sec): 311.055
System time (sec): 5.287
Elapsed time (sec): 316.563
Maximum memory used (kb): 2891064.
Average memory used (kb): N/A
Minor page faults: 263032
Major page faults: 0
Voluntary context switches: 5036