iterations/neb0_image03_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 0.353 0.550 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.366 0.441 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.457 0.535 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.589 0.332 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.525 0.375 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.512 0.233 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.334 0.517 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.408 0.592 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.229 0.501 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.173 0.418 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.225 0.352 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.584 0.366 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.573 0.243 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.651 0.486 0.460- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.642 0.595 0.598- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.611 0.621 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.337 0.578 0.608- 33 0.98 7 1.65
18 0.281 0.495 0.525- 9 1.64 7 1.65
19 0.410 0.637 0.513- 40 0.97 8 1.68
20 0.408 0.643 0.330- 41 0.97 8 1.66
21 0.613 0.317 0.495- 54 0.98 12 1.66
22 0.607 0.441 0.432- 14 1.65 12 1.65
23 0.588 0.205 0.386- 61 0.97 13 1.68
24 0.603 0.206 0.212- 62 0.97 13 1.67
25 0.209 0.422 0.587- 9 1.75 10 1.75 11 1.76
26 0.226 0.365 0.410- 49 1.02 48 1.02 11 1.72
27 0.125 0.466 0.672- 50 1.02 51 1.02 10 1.73
28 0.635 0.567 0.487- 14 1.73 16 1.75 15 1.76
29 0.622 0.601 0.299- 69 1.02 70 1.02 16 1.72
30 0.694 0.614 0.634- 72 1.01 71 1.01 15 1.73
31 0.353 0.510 0.372- 1 1.10
32 0.328 0.587 0.400- 1 1.10
33 0.361 0.610 0.595- 17 0.98
34 0.362 0.400 0.520- 2 1.10
35 0.353 0.423 0.633- 2 1.10
36 0.401 0.452 0.577- 2 1.10
37 0.489 0.562 0.411- 3 1.10
38 0.456 0.504 0.351- 3 1.10
39 0.458 0.501 0.469- 3 1.10
40 0.435 0.666 0.523- 19 0.97
41 0.437 0.652 0.301- 20 0.97
42 0.223 0.547 0.634- 9 1.49
43 0.203 0.527 0.478- 9 1.49
44 0.160 0.346 0.687- 10 1.49
45 0.196 0.442 0.761- 10 1.49
46 0.271 0.330 0.548- 11 1.49
47 0.191 0.299 0.544- 11 1.49
48 0.252 0.389 0.382- 26 1.02
49 0.197 0.375 0.376- 26 1.02
50 0.125 0.514 0.696- 27 1.02
51 0.103 0.460 0.622- 27 1.02
52 0.570 0.364 0.264- 4 1.10
53 0.624 0.338 0.290- 4 1.10
54 0.611 0.270 0.477- 21 0.98
55 0.506 0.408 0.419- 5 1.10
56 0.524 0.396 0.531- 5 1.10
57 0.508 0.326 0.466- 5 1.10
58 0.503 0.180 0.264- 6 1.10
59 0.503 0.257 0.205- 6 1.10
60 0.492 0.256 0.321- 6 1.10
61 0.591 0.156 0.384- 23 0.97
62 0.590 0.202 0.153- 24 0.97
63 0.673 0.457 0.541- 14 1.49
64 0.682 0.485 0.384- 14 1.49
65 0.614 0.657 0.604- 15 1.49
66 0.625 0.542 0.660- 15 1.49
67 0.561 0.620 0.416- 16 1.50
68 0.628 0.689 0.426- 16 1.49
69 0.606 0.563 0.269- 29 1.02
70 0.654 0.605 0.274- 29 1.02
71 0.716 0.577 0.652- 30 1.01
72 0.711 0.653 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)
0.352963050 0.550250990 0.422166100
0.365553310 0.441273690 0.568637410
0.457229590 0.534858390 0.411698550
0.589009660 0.332398160 0.309719910
0.524999760 0.374595650 0.463332240
0.512164370 0.232701970 0.268169010
0.333921010 0.517241120 0.533247090
0.408188020 0.592459650 0.417948060
0.228691680 0.500865160 0.555891940
0.172979420 0.417849830 0.679110110
0.224605450 0.352144400 0.523327780
0.584238770 0.365943380 0.426727080
0.573054910 0.243334140 0.291733900
0.650626620 0.485820040 0.460350580
0.641531130 0.594542170 0.597695570
0.611170770 0.620548340 0.408438770
0.337161510 0.577511170 0.608485880
0.280952550 0.495308000 0.525268860
0.409814480 0.636748970 0.513089200
0.408498410 0.643352930 0.330189920
0.612904520 0.316877320 0.494744450
0.606854270 0.440985490 0.431683450
0.588266250 0.204683750 0.386054410
0.602738690 0.206283320 0.211894660
0.209033210 0.422143010 0.587318560
0.225825250 0.364593410 0.409771760
0.125461250 0.466177460 0.672000400
0.635085530 0.566856290 0.487375820
0.622208040 0.601468940 0.298698840
0.694460980 0.614345300 0.634051130
0.352511920 0.509816650 0.372128480
0.328018160 0.587388450 0.400167330
0.360950200 0.609676430 0.595417010
0.362224880 0.400281920 0.520129940
0.352880750 0.423214500 0.633130520
0.401269120 0.452255180 0.576903770
0.489041350 0.562442850 0.410955970
0.455819970 0.504218600 0.350752520
0.458194430 0.500683050 0.469115840
0.435036110 0.666121900 0.523359270
0.436859210 0.652085000 0.301408520
0.222891930 0.546526980 0.633886940
0.203157670 0.527432890 0.478176190
0.160103050 0.346119550 0.687315860
0.196023080 0.442158720 0.761049180
0.270526750 0.330460320 0.548262210
0.191485620 0.298735990 0.543666760
0.252281020 0.388522370 0.381815010
0.197355870 0.375194800 0.375767950
0.125287960 0.513775770 0.695773980
0.102807130 0.460193300 0.622234160
0.569596310 0.364170220 0.263754810
0.624339760 0.337547630 0.290121710
0.611313450 0.269767450 0.477220200
0.505918500 0.407557920 0.418764990
0.523759010 0.396128320 0.530804760
0.508195820 0.325727520 0.465689860
0.502840930 0.179596670 0.263529070
0.502912930 0.256865370 0.204810010
0.491745760 0.255600980 0.320916590
0.591032430 0.156356610 0.383810130
0.589571140 0.202312060 0.153161930
0.672632960 0.457051410 0.541041450
0.682323440 0.485435610 0.383719160
0.614061400 0.656676660 0.604453460
0.625217260 0.541575640 0.659551030
0.561445810 0.619742390 0.416048250
0.628175620 0.689404430 0.426486170
0.605899380 0.562748530 0.268688140
0.653983080 0.604840660 0.274417310
0.715687800 0.577231630 0.651900640
0.711260590 0.653320990 0.606957760
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)
0.35296305 0.55025099 0.42216610
0.36555331 0.44127369 0.56863741
0.45722959 0.53485839 0.41169855
0.58900966 0.33239816 0.30971991
0.52499976 0.37459565 0.46333224
0.51216437 0.23270197 0.26816901
0.33392101 0.51724112 0.53324709
0.40818802 0.59245965 0.41794806
0.22869168 0.50086516 0.55589194
0.17297942 0.41784983 0.67911011
0.22460545 0.35214440 0.52332778
0.58423877 0.36594338 0.42672708
0.57305491 0.24333414 0.29173390
0.65062662 0.48582004 0.46035058
0.64153113 0.59454217 0.59769557
0.61117077 0.62054834 0.40843877
0.33716151 0.57751117 0.60848588
0.28095255 0.49530800 0.52526886
0.40981448 0.63674897 0.51308920
0.40849841 0.64335293 0.33018992
0.61290452 0.31687732 0.49474445
0.60685427 0.44098549 0.43168345
0.58826625 0.20468375 0.38605441
0.60273869 0.20628332 0.21189466
0.20903321 0.42214301 0.58731856
0.22582525 0.36459341 0.40977176
0.12546125 0.46617746 0.67200040
0.63508553 0.56685629 0.48737582
0.62220804 0.60146894 0.29869884
0.69446098 0.61434530 0.63405113
0.35251192 0.50981665 0.37212848
0.32801816 0.58738845 0.40016733
0.36095020 0.60967643 0.59541701
0.36222488 0.40028192 0.52012994
0.35288075 0.42321450 0.63313052
0.40126912 0.45225518 0.57690377
0.48904135 0.56244285 0.41095597
0.45581997 0.50421860 0.35075252
0.45819443 0.50068305 0.46911584
0.43503611 0.66612190 0.52335927
0.43685921 0.65208500 0.30140852
0.22289193 0.54652698 0.63388694
0.20315767 0.52743289 0.47817619
0.16010305 0.34611955 0.68731586
0.19602308 0.44215872 0.76104918
0.27052675 0.33046032 0.54826221
0.19148562 0.29873599 0.54366676
0.25228102 0.38852237 0.38181501
0.19735587 0.37519480 0.37576795
0.12528796 0.51377577 0.69577398
0.10280713 0.46019330 0.62223416
0.56959631 0.36417022 0.26375481
0.62433976 0.33754763 0.29012171
0.61131345 0.26976745 0.47722020
0.50591850 0.40755792 0.41876499
0.52375901 0.39612832 0.53080476
0.50819582 0.32572752 0.46568986
0.50284093 0.17959667 0.26352907
0.50291293 0.25686537 0.20481001
0.49174576 0.25560098 0.32091659
0.59103243 0.15635661 0.38381013
0.58957114 0.20231206 0.15316193
0.67263296 0.45705141 0.54104145
0.68232344 0.48543561 0.38371916
0.61406140 0.65667666 0.60445346
0.62521726 0.54157564 0.65955103
0.56144581 0.61974239 0.41604825
0.62817562 0.68940443 0.42648617
0.60589938 0.56274853 0.26868814
0.65398308 0.60484066 0.27441731
0.71568780 0.57723163 0.65190064
0.71126059 0.65332099 0.60695776
position of ions in cartesian coordinates (Angst):
10.58889150 11.00501980 6.33249150
10.96659930 8.82547380 8.52956115
13.71688770 10.69716780 6.17547825
17.67028980 6.64796320 4.64579865
15.74999280 7.49191300 6.94998360
15.36493110 4.65403940 4.02253515
10.01763030 10.34482240 7.99870635
12.24564060 11.84919300 6.26922090
6.86075040 10.01730320 8.33837910
5.18938260 8.35699660 10.18665165
6.73816350 7.04288800 7.84991670
17.52716310 7.31886760 6.40090620
17.19164730 4.86668280 4.37600850
19.51879860 9.71640080 6.90525870
19.24593390 11.89084340 8.96543355
18.33512310 12.41096680 6.12658155
10.11484530 11.55022340 9.12728820
8.42857650 9.90616000 7.87903290
12.29443440 12.73497940 7.69633800
12.25495230 12.86705860 4.95284880
18.38713560 6.33754640 7.42116675
18.20562810 8.81970980 6.47525175
17.64798750 4.09367500 5.79081615
18.08216070 4.12566640 3.17841990
6.27099630 8.44286020 8.80977840
6.77475750 7.29186820 6.14657640
3.76383750 9.32354920 10.08000600
19.05256590 11.33712580 7.31063730
18.66624120 12.02937880 4.48048260
20.83382940 12.28690600 9.51076695
10.57535760 10.19633300 5.58192720
9.84054480 11.74776900 6.00250995
10.82850600 12.19352860 8.93125515
10.86674640 8.00563840 7.80194910
10.58642250 8.46429000 9.49695780
12.03807360 9.04510360 8.65355655
14.67124050 11.24885700 6.16433955
13.67459910 10.08437200 5.26128780
13.74583290 10.01366100 7.03673760
13.05108330 13.32243800 7.85038905
13.10577630 13.04170000 4.52112780
6.68675790 10.93053960 9.50830410
6.09473010 10.54865780 7.17264285
4.80309150 6.92239100 10.30973790
5.88069240 8.84317440 11.41573770
8.11580250 6.60920640 8.22393315
5.74456860 5.97471980 8.15500140
7.56843060 7.77044740 5.72722515
5.92067610 7.50389600 5.63651925
3.75863880 10.27551540 10.43660970
3.08421390 9.20386600 9.33351240
17.08788930 7.28340440 3.95632215
18.73019280 6.75095260 4.35182565
18.33940350 5.39534900 7.15830300
15.17755500 8.15115840 6.28147485
15.71277030 7.92256640 7.96207140
15.24587460 6.51455040 6.98534790
15.08522790 3.59193340 3.95293605
15.08738790 5.13730740 3.07215015
14.75237280 5.11201960 4.81374885
17.73097290 3.12713220 5.75715195
17.68713420 4.04624120 2.29742895
20.17898880 9.14102820 8.11562175
20.46970320 9.70871220 5.75578740
18.42184200 13.13353320 9.06680190
18.75651780 10.83151280 9.89326545
16.84337430 12.39484780 6.24072375
18.84526860 13.78808860 6.39729255
18.17698140 11.25497060 4.03032210
19.61949240 12.09681320 4.11625965
21.47063400 11.54463260 9.77850960
21.33781770 13.06641980 9.10436640
--------------------------------------------------------------------------------------------------------
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 1508472. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7994. 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 2397
Maximum index for augmentation-charges 4255 (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) : 0.1618550E+04 (-0.4227570E+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 = 14649.72845628
-Hartree energ DENC = -20168.00252351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69057724
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02707501
eigenvalues EBANDS = -932.68986216
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.54952502 eV
energy without entropy = 1618.57660003 energy(sigma->0) = 1618.55855002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320932E+04 (-0.1243643E+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 = 14649.72845628
-Hartree energ DENC = -20168.00252351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69057724
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05065630
eigenvalues EBANDS = -2253.69968896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.61742954 eV
energy without entropy = 297.56677323 energy(sigma->0) = 297.60054410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6549964E+03 (-0.6513951E+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 = 14649.72845628
-Hartree energ DENC = -20168.00252351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69057724
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01693349
eigenvalues EBANDS = -2908.66238535
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.37898967 eV
energy without entropy = -357.39592316 energy(sigma->0) = -357.38463416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7604467E+02 (-0.7572616E+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 = 14649.72845628
-Hartree energ DENC = -20168.00252351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69057724
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03041048
eigenvalues EBANDS = -2984.72053146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.42365879 eV
energy without entropy = -433.45406927 energy(sigma->0) = -433.43379562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1738542E+01 (-0.1736338E+01)
number of electron 183.9999962 magnetization
augmentation part 8.2982650 magnetization
Broyden mixing:
rms(total) = 0.42686E+01 rms(broyden)= 0.42661E+01
rms(prec ) = 0.44290E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.72845628
-Hartree energ DENC = -20168.00252351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69057724
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03066500
eigenvalues EBANDS = -2986.45932800
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.16220081 eV
energy without entropy = -435.19286581 energy(sigma->0) = -435.17242247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606898E+02 (-0.1514507E+02)
number of electron 183.9999963 magnetization
augmentation part 6.3944816 magnetization
Broyden mixing:
rms(total) = 0.20836E+01 rms(broyden)= 0.20828E+01
rms(prec ) = 0.21214E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1475
1.1475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.72845628
-Hartree energ DENC = -20595.09935379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.05894467
PAW double counting = 10129.50003292 -9984.02036634
entropy T*S EENTRO = 0.04280059
eigenvalues EBANDS = -2533.54544083
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09322091 eV
energy without entropy = -389.13602150 energy(sigma->0) = -389.10748777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3497396E+01 (-0.1233990E+01)
number of electron 183.9999962 magnetization
augmentation part 6.1023532 magnetization
Broyden mixing:
rms(total) = 0.10434E+01 rms(broyden)= 0.10432E+01
rms(prec ) = 0.10686E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
1.2877 1.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.72845628
-Hartree energ DENC = -20734.51178002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.23552814
PAW double counting = 15027.28880073 -14882.52249277
entropy T*S EENTRO = 0.04332328
eigenvalues EBANDS = -2398.09936577
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59582454 eV
energy without entropy = -385.63914782 energy(sigma->0) = -385.61026563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1445390E+01 (-0.2507793E+00)
number of electron 183.9999963 magnetization
augmentation part 6.1985041 magnetization
Broyden mixing:
rms(total) = 0.43120E+00 rms(broyden)= 0.43113E+00
rms(prec ) = 0.44986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
2.2592 1.0723 1.0723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.72845628
-Hartree energ DENC = -20805.32880944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24694432
PAW double counting = 17262.30362902 -17117.74965484
entropy T*S EENTRO = 0.02769308
eigenvalues EBANDS = -2329.62039893
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15043492 eV
energy without entropy = -384.17812800 energy(sigma->0) = -384.15966595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5500137E+00 (-0.9552204E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1694120 magnetization
Broyden mixing:
rms(total) = 0.11016E+00 rms(broyden)= 0.11000E+00
rms(prec ) = 0.12988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3457
2.3002 1.1294 0.9766 0.9766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.72845628
-Hartree energ DENC = -20885.34166947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.40394542
PAW double counting = 18925.95434522 -18781.70039590
entropy T*S EENTRO = 0.02005534
eigenvalues EBANDS = -2252.90686376
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60042127 eV
energy without entropy = -383.62047661 energy(sigma->0) = -383.60710638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.7323218E-01 (-0.1703837E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1589296 magnetization
Broyden mixing:
rms(total) = 0.81308E-01 rms(broyden)= 0.81142E-01
rms(prec ) = 0.97062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2565
2.2470 1.3642 1.0258 1.0258 0.6194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.72845628
-Hartree energ DENC = -20903.94667655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.96060041
PAW double counting = 19017.49310728 -18873.20692216
entropy T*S EENTRO = 0.04108758
eigenvalues EBANDS = -2234.83854753
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52718909 eV
energy without entropy = -383.56827667 energy(sigma->0) = -383.54088495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2184760E-01 (-0.5389651E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1554255 magnetization
Broyden mixing:
rms(total) = 0.63853E-01 rms(broyden)= 0.63708E-01
rms(prec ) = 0.80030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2979
2.0337 2.0337 1.1534 1.1534 0.9237 0.4898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.72845628
-Hartree energ DENC = -20915.94103443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19193806
PAW double counting = 19004.58305747 -18860.24587378
entropy T*S EENTRO = 0.04091559
eigenvalues EBANDS = -2223.10450627
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50534149 eV
energy without entropy = -383.54625708 energy(sigma->0) = -383.51898002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1336597E-01 (-0.2276256E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1558914 magnetization
Broyden mixing:
rms(total) = 0.44044E-01 rms(broyden)= 0.43901E-01
rms(prec ) = 0.55632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2866
2.2343 2.2343 1.1883 1.1883 1.0213 0.7319 0.4079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.72845628
-Hartree energ DENC = -20933.42003934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51326529
PAW double counting = 18988.12820641 -18843.72411574
entropy T*S EENTRO = 0.03517993
eigenvalues EBANDS = -2205.99463395
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49197552 eV
energy without entropy = -383.52715545 energy(sigma->0) = -383.50370216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.6917541E-02 (-0.1608801E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1538988 magnetization
Broyden mixing:
rms(total) = 0.38151E-01 rms(broyden)= 0.38121E-01
rms(prec ) = 0.47348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3121
2.6106 2.6106 1.0710 1.0710 0.9768 0.9768 0.7088 0.4711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.72845628
-Hartree energ DENC = -20945.46435769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.74980677
PAW double counting = 18993.01420744 -18848.58746891
entropy T*S EENTRO = 0.03607641
eigenvalues EBANDS = -2194.20348387
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48505798 eV
energy without entropy = -383.52113439 energy(sigma->0) = -383.49708345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1036792E-02 (-0.4410915E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1511184 magnetization
Broyden mixing:
rms(total) = 0.43394E-01 rms(broyden)= 0.43265E-01
rms(prec ) = 0.50107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2910
2.7657 2.7657 1.0912 1.0912 1.0848 1.0848 0.9415 0.4504 0.3433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.72845628
-Hartree energ DENC = -20957.24602763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92146163
PAW double counting = 18964.46616089 -18820.01241404
entropy T*S EENTRO = 0.03607942
eigenvalues EBANDS = -2182.62151691
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48609477 eV
energy without entropy = -383.52217419 energy(sigma->0) = -383.49812124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1545691E-02 (-0.2733398E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1491383 magnetization
Broyden mixing:
rms(total) = 0.25116E-01 rms(broyden)= 0.25020E-01
rms(prec ) = 0.31227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2585
2.9738 2.5763 1.1584 1.1584 1.0125 1.0125 0.9397 0.9397 0.4069 0.4069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.72845628
-Hartree energ DENC = -20964.30312840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01293933
PAW double counting = 18951.77892774 -18807.31534883
entropy T*S EENTRO = 0.04011617
eigenvalues EBANDS = -2175.67130835
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48764046 eV
energy without entropy = -383.52775663 energy(sigma->0) = -383.50101252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.3849523E-02 (-0.3342418E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1501255 magnetization
Broyden mixing:
rms(total) = 0.22189E-01 rms(broyden)= 0.22186E-01
rms(prec ) = 0.28151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2615
3.0932 2.5237 1.2333 1.2333 1.1049 1.1049 0.9998 0.8914 0.8914 0.4260
0.3745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.72845628
-Hartree energ DENC = -20967.33353611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04068738
PAW double counting = 18951.18206926 -18806.71760923
entropy T*S EENTRO = 0.04086019
eigenvalues EBANDS = -2172.67412336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49148998 eV
energy without entropy = -383.53235017 energy(sigma->0) = -383.50511005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6565303E-02 (-0.6861112E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1500471 magnetization
Broyden mixing:
rms(total) = 0.19135E-01 rms(broyden)= 0.18979E-01
rms(prec ) = 0.22716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
3.4479 2.5292 1.4099 1.4099 1.0505 1.0505 1.1060 1.1060 0.9338 0.5966
0.4339 0.3750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.72845628
-Hartree energ DENC = -20971.03547106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06816938
PAW double counting = 18953.25706637 -18808.78975480
entropy T*S EENTRO = 0.03847975
eigenvalues EBANDS = -2169.00670680
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49805529 eV
energy without entropy = -383.53653504 energy(sigma->0) = -383.51088187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7451295E-02 (-0.2206959E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1493628 magnetization
Broyden mixing:
rms(total) = 0.11093E-01 rms(broyden)= 0.11083E-01
rms(prec ) = 0.13927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3490
4.0009 2.5155 1.6387 1.6387 1.1164 1.1164 1.1048 1.1048 0.9730 0.7604
0.7604 0.4300 0.3765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.72845628
-Hartree energ DENC = -20975.75823213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10431558
PAW double counting = 18946.06257238 -18801.59051938
entropy T*S EENTRO = 0.03903045
eigenvalues EBANDS = -2164.33283535
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50550658 eV
energy without entropy = -383.54453703 energy(sigma->0) = -383.51851673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1048028E-01 (-0.1654805E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1487739 magnetization
Broyden mixing:
rms(total) = 0.17322E-01 rms(broyden)= 0.17301E-01
rms(prec ) = 0.19925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3819
4.5699 2.4655 2.1526 1.3017 1.3017 1.0380 1.0380 1.1312 1.1312 0.9507
0.8088 0.6472 0.4351 0.3746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.72845628
-Hartree energ DENC = -20980.78696992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13505380
PAW double counting = 18941.47829638 -18797.00566502
entropy T*S EENTRO = 0.03847931
eigenvalues EBANDS = -2159.34534329
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51598686 eV
energy without entropy = -383.55446617 energy(sigma->0) = -383.52881330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4609245E-02 (-0.7072247E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1490249 magnetization
Broyden mixing:
rms(total) = 0.73062E-02 rms(broyden)= 0.72647E-02
rms(prec ) = 0.85128E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4155
5.0325 2.4063 2.4063 1.4245 1.4245 1.1142 1.1142 1.1231 1.1231 0.9861
0.8149 0.8149 0.6390 0.4342 0.3750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.72845628
-Hartree energ DENC = -20982.96140717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14473288
PAW double counting = 18938.38030053 -18793.90834059
entropy T*S EENTRO = 0.03905038
eigenvalues EBANDS = -2157.18509402
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52059610 eV
energy without entropy = -383.55964649 energy(sigma->0) = -383.53361290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5712483E-02 (-0.4915364E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1491004 magnetization
Broyden mixing:
rms(total) = 0.28262E-02 rms(broyden)= 0.27590E-02
rms(prec ) = 0.37700E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5048
6.1639 2.7025 2.4537 1.4354 1.4354 1.2733 1.2733 1.0904 1.0904 1.1561
0.9078 0.9078 0.6887 0.6887 0.4341 0.3750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.72845628
-Hartree energ DENC = -20984.45869962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14619033
PAW double counting = 18939.09447833 -18794.62207472
entropy T*S EENTRO = 0.03933647
eigenvalues EBANDS = -2155.69570126
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52630859 eV
energy without entropy = -383.56564506 energy(sigma->0) = -383.53942074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4782715E-02 (-0.2832201E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1490674 magnetization
Broyden mixing:
rms(total) = 0.27328E-02 rms(broyden)= 0.27242E-02
rms(prec ) = 0.32727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5366
6.6624 2.9569 2.3887 1.5879 1.5879 1.2832 1.2832 1.2149 1.0518 1.0518
0.9948 0.9948 0.7699 0.7699 0.7149 0.4341 0.3750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.72845628
-Hartree energ DENC = -20985.61265236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14334974
PAW double counting = 18940.26681331 -18795.79360684
entropy T*S EENTRO = 0.03927909
eigenvalues EBANDS = -2154.54443612
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53109130 eV
energy without entropy = -383.57037040 energy(sigma->0) = -383.54418433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2515988E-02 (-0.1410196E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1489959 magnetization
Broyden mixing:
rms(total) = 0.19983E-02 rms(broyden)= 0.19877E-02
rms(prec ) = 0.23823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5998
7.2492 3.5647 2.3514 1.8772 1.4034 1.4034 1.1486 1.1486 1.1721 1.1721
1.1519 1.1519 0.8984 0.8984 0.6981 0.6981 0.4342 0.3750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.72845628
-Hartree energ DENC = -20985.93791705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13865233
PAW double counting = 18940.94163671 -18796.46834514
entropy T*S EENTRO = 0.03916632
eigenvalues EBANDS = -2154.21696233
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53360729 eV
energy without entropy = -383.57277361 energy(sigma->0) = -383.54666273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2551698E-02 (-0.1533008E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1489154 magnetization
Broyden mixing:
rms(total) = 0.42029E-02 rms(broyden)= 0.41856E-02
rms(prec ) = 0.47555E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6323
7.6871 3.9387 2.3153 2.3153 1.5136 1.5136 1.2120 1.2120 1.1696 1.1696
0.9970 0.9970 0.9276 0.9276 0.8249 0.8249 0.6597 0.4342 0.3750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.72845628
-Hartree energ DENC = -20986.16382067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13442159
PAW double counting = 18943.05005649 -18798.57685951
entropy T*S EENTRO = 0.03955983
eigenvalues EBANDS = -2153.98967860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53615899 eV
energy without entropy = -383.57571882 energy(sigma->0) = -383.54934560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.9066598E-03 (-0.5565639E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1488043 magnetization
Broyden mixing:
rms(total) = 0.13574E-02 rms(broyden)= 0.13137E-02
rms(prec ) = 0.15425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6478
8.0345 4.2112 2.4324 2.4324 1.5118 1.5118 1.2540 1.2540 1.2687 1.2687
1.0685 1.0685 0.8411 0.8411 0.8678 0.8123 0.8123 0.6549 0.4342 0.3750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.72845628
-Hartree energ DENC = -20986.23478318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13244010
PAW double counting = 18944.04374920 -18799.57029062
entropy T*S EENTRO = 0.03918229
eigenvalues EBANDS = -2153.91752532
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53706565 eV
energy without entropy = -383.57624794 energy(sigma->0) = -383.55012641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.4053643E-03 (-0.3268931E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1488970 magnetization
Broyden mixing:
rms(total) = 0.92022E-03 rms(broyden)= 0.91972E-03
rms(prec ) = 0.10368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6264
8.0971 4.2654 2.4468 2.4468 1.5563 1.5563 1.2069 1.2069 1.3859 1.3859
1.0527 1.0229 1.0229 0.9105 0.9105 0.7720 0.7720 0.6634 0.6634 0.4342
0.3750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.72845628
-Hartree energ DENC = -20986.24095488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13109009
PAW double counting = 18943.66853207 -18799.19484741
entropy T*S EENTRO = 0.03922496
eigenvalues EBANDS = -2153.91067773
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53747101 eV
energy without entropy = -383.57669597 energy(sigma->0) = -383.55054600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1724470E-03 (-0.4559894E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1489052 magnetization
Broyden mixing:
rms(total) = 0.49572E-03 rms(broyden)= 0.49002E-03
rms(prec ) = 0.56805E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7029
8.5342 5.1129 2.6659 2.6659 1.5045 1.5045 1.6475 1.6475 1.1860 1.1860
0.9875 0.9875 1.0903 1.0244 1.0244 0.8111 0.8111 0.8783 0.7134 0.6723
0.3750 0.4342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.72845628
-Hartree energ DENC = -20986.24819532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13109460
PAW double counting = 18943.06390336 -18798.59035684
entropy T*S EENTRO = 0.03929602
eigenvalues EBANDS = -2153.90354715
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53764346 eV
energy without entropy = -383.57693948 energy(sigma->0) = -383.55074213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2578267E-03 (-0.1453047E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1488620 magnetization
Broyden mixing:
rms(total) = 0.26471E-03 rms(broyden)= 0.26368E-03
rms(prec ) = 0.31134E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6754
8.5657 5.2278 2.7899 2.5616 1.4945 1.4945 1.6488 1.6488 1.1634 1.1634
0.9956 0.9956 1.1230 1.1230 1.1020 0.7759 0.7759 0.8495 0.8495 0.6883
0.6883 0.3750 0.4342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.72845628
-Hartree energ DENC = -20986.25816322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13089713
PAW double counting = 18942.80646743 -18798.33303012
entropy T*S EENTRO = 0.03926989
eigenvalues EBANDS = -2153.89350427
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53790129 eV
energy without entropy = -383.57717117 energy(sigma->0) = -383.55099125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4091507E-04 (-0.1714535E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1488554 magnetization
Broyden mixing:
rms(total) = 0.22889E-03 rms(broyden)= 0.22872E-03
rms(prec ) = 0.27597E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7173
8.6784 5.5641 2.9674 2.6232 1.8624 1.8624 1.4913 1.4913 1.1780 1.1780
1.3871 1.1867 1.1867 1.0334 1.0334 0.7944 0.7944 0.9174 0.9174 0.8639
0.7215 0.6734 0.3750 0.4342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.72845628
-Hartree energ DENC = -20986.26137567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13100140
PAW double counting = 18942.92690768 -18798.45343549
entropy T*S EENTRO = 0.03926665
eigenvalues EBANDS = -2153.89046866
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53794220 eV
energy without entropy = -383.57720885 energy(sigma->0) = -383.55103108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.7643263E-04 (-0.3065054E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1488667 magnetization
Broyden mixing:
rms(total) = 0.15564E-03 rms(broyden)= 0.15530E-03
rms(prec ) = 0.17494E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7040
8.7847 5.7124 3.2738 2.3326 2.3326 1.4736 1.4736 1.5638 1.5638 1.1541
1.1541 1.0451 1.0451 1.1342 1.1342 0.9282 0.9282 0.8981 0.8981 0.7922
0.7922 0.3750 0.4342 0.6947 0.6817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.72845628
-Hartree energ DENC = -20986.26014012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13095087
PAW double counting = 18942.84974861 -18798.37627107
entropy T*S EENTRO = 0.03927116
eigenvalues EBANDS = -2153.89173995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53801863 eV
energy without entropy = -383.57728979 energy(sigma->0) = -383.55110902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1428813E-04 (-0.7192418E-07)
number of electron 183.9999963 magnetization
augmentation part 6.1488692 magnetization
Broyden mixing:
rms(total) = 0.10640E-03 rms(broyden)= 0.10595E-03
rms(prec ) = 0.11974E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7120
8.7962 5.8131 3.2740 2.4726 2.4726 1.4358 1.4358 1.5747 1.5747 1.3365
1.3365 1.1547 1.1547 1.1875 0.3750 0.4342 1.0149 1.0149 0.9925 0.9925
0.8023 0.8023 0.8750 0.6736 0.7889 0.7272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.72845628
-Hartree energ DENC = -20986.26375989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13107402
PAW double counting = 18942.78445262 -18798.31100613
entropy T*S EENTRO = 0.03927745
eigenvalues EBANDS = -2153.88823286
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53803292 eV
energy without entropy = -383.57731037 energy(sigma->0) = -383.55112540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1840044E-04 (-0.7632551E-07)
number of electron 183.9999963 magnetization
augmentation part 6.1488592 magnetization
Broyden mixing:
rms(total) = 0.63516E-04 rms(broyden)= 0.63438E-04
rms(prec ) = 0.72893E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7486
8.9155 6.2549 4.1941 2.7114 2.4051 1.7459 1.4516 1.4516 1.3413 1.3413
1.1474 1.1474 1.3063 1.3063 1.1007 1.1007 0.3750 0.4342 0.9333 0.9333
0.7973 0.7973 0.8906 0.8906 0.6753 0.7142 0.8482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.72845628
-Hartree energ DENC = -20986.26293897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13106041
PAW double counting = 18942.81558492 -18798.34216693
entropy T*S EENTRO = 0.03927319
eigenvalues EBANDS = -2153.88902582
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53805132 eV
energy without entropy = -383.57732451 energy(sigma->0) = -383.55114238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.8717463E-05 (-0.3783400E-07)
number of electron 183.9999963 magnetization
augmentation part 6.1488592 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14649.72845628
-Hartree energ DENC = -20986.26237909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13101285
PAW double counting = 18942.75066326 -18798.27723084
entropy T*S EENTRO = 0.03927597
eigenvalues EBANDS = -2153.88956407
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53806004 eV
energy without entropy = -383.57733601 energy(sigma->0) = -383.55115203
--------------------------------------------------------------------------------------------------------
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 -57.6048 2 -57.5299 3 -57.9180 4 -57.7078 5 -57.6274
6 -58.0346 7 -93.1770 8 -93.4746 9 -93.2732 10 -92.9924
11 -92.9470 12 -93.2479 13 -93.6027 14 -93.2981 15 -93.0304
16 -93.1707 17 -79.4812 18 -79.9117 19 -80.4126 20 -80.1665
21 -79.5633 22 -79.9303 23 -80.5150 24 -80.2990 25 -72.1563
26 -72.3412 27 -72.4830 28 -72.1597 29 -72.6542 30 -72.3706
31 -41.7080 32 -41.6279 33 -43.5311 34 -41.3407 35 -41.2886
36 -41.3719 37 -41.7114 38 -41.7451 39 -41.6865 40 -44.7624
41 -44.5886 42 -40.0337 43 -39.9285 44 -39.9944 45 -39.9876
46 -39.9043 47 -39.9837 48 -43.0549 49 -43.0735 50 -43.1776
51 -43.1980 52 -41.8334 53 -41.7365 54 -43.6415 55 -41.4647
56 -41.4068 57 -41.4770 58 -41.8204 59 -41.8720 60 -41.8039
61 -44.8274 62 -44.7385 63 -40.0622 64 -40.0283 65 -40.0931
66 -40.0591 67 -40.1315 68 -40.1482 69 -43.3155 70 -43.2775
71 -43.1354 72 -43.1557
E-fermi : -5.3313 XC(G=0): -1.0409 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0779 2.00000
2 -24.9255 2.00000
3 -24.5171 2.00000
4 -24.4196 2.00000
5 -24.2659 2.00000
6 -24.2081 2.00000
7 -23.7379 2.00000
8 -23.6848 2.00000
9 -20.8162 2.00000
10 -20.6687 2.00000
11 -20.5523 2.00000
12 -20.4854 2.00000
13 -19.8096 2.00000
14 -19.7167 2.00000
15 -17.3329 2.00000
16 -17.2239 2.00000
17 -16.8423 2.00000
18 -16.7383 2.00000
19 -16.4415 2.00000
20 -16.3494 2.00000
21 -13.7529 2.00000
22 -13.7326 2.00000
23 -13.4712 2.00000
24 -13.3345 2.00000
25 -13.0172 2.00000
26 -12.9585 2.00000
27 -12.5505 2.00000
28 -12.4194 2.00000
29 -12.4138 2.00000
30 -12.3262 2.00000
31 -11.8286 2.00000
32 -11.7524 2.00000
33 -11.6907 2.00000
34 -11.5994 2.00000
35 -11.5462 2.00000
36 -11.4682 2.00000
37 -10.7299 2.00000
38 -10.6262 2.00000
39 -10.3238 2.00000
40 -10.2312 2.00000
41 -10.0455 2.00000
42 -9.9882 2.00000
43 -9.8880 2.00000
44 -9.8094 2.00000
45 -9.8037 2.00000
46 -9.7793 2.00000
47 -9.7117 2.00000
48 -9.6357 2.00000
49 -9.5585 2.00000
50 -9.5019 2.00000
51 -9.3759 2.00000
52 -9.3368 2.00000
53 -9.2800 2.00000
54 -9.1792 2.00000
55 -9.1698 2.00000
56 -9.1072 2.00000
57 -8.8461 2.00000
58 -8.8067 2.00000
59 -8.7582 2.00000
60 -8.7093 2.00000
61 -8.6368 2.00000
62 -8.4812 2.00000
63 -8.3225 2.00000
64 -8.2535 2.00000
65 -8.2282 2.00000
66 -8.1437 2.00000
67 -8.0336 2.00000
68 -8.0245 2.00000
69 -7.8611 2.00000
70 -7.7923 2.00000
71 -7.7434 2.00000
72 -7.5540 2.00000
73 -7.4873 2.00000
74 -7.4004 2.00000
75 -7.3243 2.00000
76 -7.2422 2.00000
77 -7.2101 2.00000
78 -7.1322 2.00000
79 -7.0866 2.00000
80 -7.0118 2.00000
81 -6.8845 2.00000
82 -6.8484 2.00000
83 -6.7264 2.00000
84 -6.6698 2.00000
85 -6.2678 2.00000
86 -6.2454 2.00000
87 -6.0507 2.00000
88 -6.0311 2.00001
89 -5.8284 2.00247
90 -5.5584 2.06814
91 -5.5159 2.03034
92 -5.4656 1.89904
93 -0.9427 -0.00000
94 -0.7338 -0.00000
95 -0.5518 -0.00000
96 -0.4618 -0.00000
97 -0.2884 -0.00000
98 -0.2733 -0.00000
99 -0.1162 -0.00000
100 -0.0500 -0.00000
101 0.0312 0.00000
102 0.1914 0.00000
103 0.2141 0.00000
104 0.2405 0.00000
105 0.2915 0.00000
106 0.3475 0.00000
107 0.4047 0.00000
108 0.4291 0.00000
109 0.4685 0.00000
110 0.4788 0.00000
111 0.5285 0.00000
112 0.5808 0.00000
113 0.6066 0.00000
114 0.6609 0.00000
115 0.7101 0.00000
116 0.7142 0.00000
117 0.7428 0.00000
118 0.7720 0.00000
119 0.8148 0.00000
120 0.8334 0.00000
121 0.8481 0.00000
122 0.8796 0.00000
123 0.9160 0.00000
124 0.9235 0.00000
125 0.9958 0.00000
126 1.0126 0.00000
127 1.0619 0.00000
128 1.0703 0.00000
129 1.0919 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.538 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.538 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.004 -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 -4.313 -0.005 0.002 8.441
-0.000 -0.001 8.447 0.004 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.265 -3.079 0.017 -0.192 -0.115 0.002 -0.030 -0.018
-3.079 1.331 -0.012 0.155 0.084 -0.001 0.017 0.010
0.017 -0.012 1.593 -0.005 0.003 0.136 0.005 -0.006
-0.192 0.155 -0.005 1.599 -0.007 0.005 0.128 0.002
-0.115 0.084 0.003 -0.007 1.592 -0.006 0.002 0.128
0.002 -0.001 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3042.41426 5493.11509 6114.18680 997.15782 1052.08116 -875.98119
Hartree 5124.21670 7516.46176 8345.57744 768.70069 889.01000 -834.58402
E(xc) -724.05005 -723.58080 -724.06951 0.71149 0.40389 0.01107
Local -10147.75582-14971.66016-16464.21885 -1723.56417 -1928.21570 1723.10252
n-local -63.47054 -63.62238 -66.43292 0.24240 0.54031 1.07247
augment 10.07960 9.30903 11.92485 -2.12644 -0.59210 -0.49796
Kinetic 2734.32441 2716.31871 2758.89245 -41.23265 -13.16698 -13.04314
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4786987 -10.8960041 -11.3769893 -0.1108709 0.0605820 0.0797674
in kB -2.0434345 -1.9397034 -2.0253283 -0.0197372 0.0107848 0.0142002
external PRESSURE = -2.0028221 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
-----------------------------------------------------------------------------------------------
0.870E+02 -.160E+02 0.116E+03 -.856E+02 0.158E+02 -.113E+03 -.134E+01 0.179E+00 -.337E+01 -.145E-03 -.103E-03 0.333E-04
-.276E+02 0.125E+03 -.771E+02 0.258E+02 -.123E+03 0.763E+02 0.174E+01 -.245E+01 0.781E+00 -.238E-03 -.511E-04 0.583E-04
-.491E+02 0.116E+02 0.427E+02 0.468E+02 -.981E+01 -.423E+02 0.229E+01 -.179E+01 -.406E+00 -.203E-03 -.223E-04 -.279E-04
-.629E+02 -.889E+01 0.122E+03 0.618E+02 0.739E+01 -.119E+03 0.114E+01 0.151E+01 -.328E+01 -.122E-03 -.451E-04 0.157E-04
0.881E+02 0.402E+02 -.645E+02 -.851E+02 -.404E+02 0.636E+02 -.302E+01 0.125E+00 0.850E+00 -.200E-03 -.891E-04 0.529E-04
0.119E+03 0.876E+02 0.716E+02 -.116E+03 -.874E+02 -.707E+02 -.294E+01 -.208E+00 -.845E+00 -.822E-04 0.504E-04 0.604E-04
0.101E+02 0.213E+02 -.195E+01 -.646E+01 -.214E+02 0.190E+01 -.367E+01 0.138E+00 0.400E-01 -.478E-03 -.199E-03 0.243E-04
0.269E+01 -.243E+02 0.580E+02 -.216E+01 0.210E+02 -.589E+02 -.554E+00 0.333E+01 0.844E+00 -.111E-03 -.113E-03 0.202E-04
0.174E+03 -.127E+03 -.127E+02 -.176E+03 0.129E+03 0.133E+02 0.221E+01 -.204E+01 -.564E+00 0.112E-03 -.488E-03 -.412E-04
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0.382E+01 0.360E+02 0.688E+01 -.609E+01 -.383E+02 -.713E+01 0.226E+01 0.230E+01 0.256E+00 -.995E-04 -.939E-04 0.664E-04
0.144E+02 0.504E+02 0.763E+02 -.169E+02 -.484E+02 -.772E+02 0.248E+01 -.199E+01 0.938E+00 -.114E-03 0.450E-04 0.119E-03
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0.108E+03 -.187E+03 -.276E+03 -.133E+03 0.185E+03 0.304E+03 0.251E+02 0.149E+01 -.286E+02 -.247E-03 -.254E-03 0.955E-04
0.143E+03 -.413E+01 0.483E+02 -.141E+03 -.576E+01 -.593E+02 -.110E+01 0.991E+01 0.110E+02 -.501E-03 -.521E-03 0.148E-04
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0.764E+02 -.231E+03 0.240E+03 -.112E+03 0.243E+03 -.247E+03 0.356E+02 -.117E+02 0.710E+01 -.106E-03 -.237E-03 0.744E-04
-.219E+03 0.142E+03 -.254E+03 0.237E+03 -.125E+03 0.283E+03 -.179E+02 -.173E+02 -.290E+02 -.142E-03 -.172E-03 0.187E-03
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0.128E+03 0.630E+02 -.543E+02 -.128E+03 -.646E+02 0.549E+02 -.275E+00 0.154E+01 -.614E+00 -.878E-04 -.962E-04 -.318E-03
0.102E+03 0.132E+03 0.161E+03 -.995E+02 -.147E+03 -.159E+03 -.236E+01 0.152E+02 -.265E+01 -.220E-04 -.440E-04 0.270E-03
0.207E+03 -.309E+02 -.701E+02 -.207E+03 0.213E+02 0.794E+02 -.314E+00 0.961E+01 -.932E+01 0.386E-03 -.104E-03 -.240E-03
-.108E+03 -.944E+02 -.407E+02 0.109E+03 0.952E+02 0.407E+02 -.649E+00 -.826E+00 -.101E+00 -.529E-03 -.206E-03 -.438E-03
-.815E+02 -.127E+03 0.178E+03 0.737E+02 0.140E+03 -.178E+03 0.794E+01 -.136E+02 -.168E+00 -.165E-03 -.174E-04 -.289E-03
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0.195E+02 0.432E+02 0.690E+02 -.196E+02 -.471E+02 -.726E+02 0.118E+00 0.384E+01 0.360E+01 -.359E-04 -.243E-04 0.251E-05
0.650E+02 -.537E+02 0.447E+02 -.686E+02 0.572E+02 -.463E+02 0.360E+01 -.352E+01 0.162E+01 -.266E-04 -.376E-04 0.144E-04
-.394E+02 -.849E+02 -.285E+02 0.452E+02 0.902E+02 0.271E+02 -.579E+01 -.538E+01 0.143E+01 -.285E-04 -.313E-04 0.120E-04
0.208E+01 0.715E+02 0.270E+02 -.257E+01 -.756E+02 -.305E+02 0.483E+00 0.404E+01 0.351E+01 -.636E-04 -.636E-05 0.113E-04
0.122E+02 0.436E+02 -.719E+02 -.140E+02 -.454E+02 0.767E+02 0.185E+01 0.179E+01 -.474E+01 -.578E-04 -.131E-04 0.218E-04
-.536E+02 0.151E+02 -.304E+02 0.588E+02 -.140E+02 0.310E+02 -.521E+01 -.102E+01 -.652E+00 -.300E-04 -.963E-05 0.246E-04
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-.985E+01 0.346E+02 -.417E+02 0.100E+02 -.379E+02 0.459E+02 -.193E+00 0.338E+01 -.422E+01 -.489E-04 -.104E-04 0.114E-04
-.734E+02 -.912E+02 -.357E+02 0.798E+02 0.963E+02 0.372E+02 -.636E+01 -.509E+01 -.151E+01 -.408E-05 0.364E-06 0.968E-05
-.733E+02 -.477E+02 0.711E+02 0.804E+02 0.494E+02 -.750E+02 -.714E+01 -.164E+01 0.387E+01 0.181E-04 -.325E-04 -.899E-05
0.296E+02 -.470E+02 -.379E+02 -.299E+02 0.489E+02 0.403E+02 0.314E+00 -.192E+01 -.241E+01 -.683E-05 -.103E-03 -.281E-04
0.517E+02 -.357E+02 0.375E+02 -.533E+02 0.368E+02 -.399E+02 0.159E+01 -.110E+01 0.241E+01 0.190E-04 -.115E-03 0.459E-04
0.322E+02 0.506E+02 -.233E+02 -.330E+02 -.535E+02 0.236E+02 0.818E+00 0.299E+01 -.287E+00 0.793E-04 0.869E-04 -.691E-04
0.210E+01 -.336E+01 -.554E+02 -.657E+00 0.435E+01 0.580E+02 -.144E+01 -.987E+00 -.255E+01 0.210E-04 -.190E-04 -.959E-04
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0.394E+02 0.564E+02 -.507E+01 -.415E+02 -.586E+02 0.570E+01 0.205E+01 0.225E+01 -.630E+00 0.617E-04 0.134E-03 -.346E-04
-.353E+02 -.109E+02 0.613E+02 0.410E+02 0.142E+02 -.643E+02 -.565E+01 -.329E+01 0.299E+01 -.142E-03 -.616E-04 0.120E-03
0.832E+02 0.121E+01 0.624E+02 -.893E+02 0.193E+00 -.661E+02 0.603E+01 -.140E+01 0.365E+01 0.139E-03 -.180E-04 0.138E-03
0.333E+02 -.777E+02 -.371E+02 -.334E+02 0.844E+02 0.397E+02 0.655E-01 -.673E+01 -.262E+01 0.522E-04 -.595E-04 -.533E-04
0.833E+02 0.413E+01 0.468E+02 -.882E+02 -.502E+01 -.521E+02 0.487E+01 0.894E+00 0.524E+01 0.885E-04 -.358E-05 -.128E-04
0.199E+02 -.350E+02 0.672E+02 -.226E+02 0.380E+02 -.705E+02 0.273E+01 -.306E+01 0.328E+01 -.395E-04 0.388E-06 -.392E-05
-.824E+02 -.492E+01 0.437E+02 0.874E+02 0.544E+01 -.451E+02 -.506E+01 -.515E+00 0.143E+01 -.293E-04 -.104E-04 0.678E-05
-.310E+02 0.101E+03 -.195E+02 0.307E+02 -.109E+03 0.174E+02 0.267E+00 0.782E+01 0.201E+01 -.221E-04 0.246E-04 0.395E-04
0.412E+02 -.194E+02 0.294E+02 -.440E+02 0.226E+02 -.326E+02 0.283E+01 -.325E+01 0.323E+01 -.516E-04 -.109E-04 0.770E-06
0.149E+02 -.947E+01 -.736E+02 -.151E+02 0.116E+02 0.786E+02 0.197E+00 -.210E+01 -.496E+01 -.545E-04 -.251E-04 0.262E-04
0.462E+02 0.605E+02 -.201E+02 -.487E+02 -.653E+02 0.203E+02 0.249E+01 0.475E+01 -.228E+00 -.380E-04 -.122E-04 0.219E-04
0.375E+02 0.752E+02 0.156E+02 -.389E+02 -.804E+02 -.160E+02 0.142E+01 0.518E+01 0.339E+00 -.215E-04 -.110E-04 0.126E-04
0.364E+02 -.808E+01 0.674E+02 -.379E+02 0.104E+02 -.720E+02 0.142E+01 -.234E+01 0.459E+01 -.351E-04 0.339E-04 -.233E-04
0.585E+02 0.240E+01 -.243E+02 -.616E+02 -.182E+00 0.282E+02 0.304E+01 -.222E+01 -.386E+01 -.454E-04 0.292E-04 0.425E-04
-.215E+02 0.126E+03 -.138E+02 0.224E+02 -.134E+03 0.137E+02 -.798E+00 0.826E+01 0.893E-01 -.206E-04 0.273E-05 0.277E-04
0.162E+02 0.297E+02 0.111E+03 -.194E+02 -.305E+02 -.119E+03 0.317E+01 0.805E+00 0.765E+01 -.596E-04 -.106E-05 -.665E-04
-.562E+02 0.216E+02 -.398E+02 0.575E+02 -.229E+02 0.422E+02 -.136E+01 0.125E+01 -.248E+01 -.698E-05 -.129E-03 -.212E-04
-.689E+02 0.218E+01 0.334E+02 0.708E+02 -.220E+01 -.358E+02 -.197E+01 0.199E-01 0.237E+01 0.130E-04 -.524E-04 -.544E-04
0.115E+02 -.508E+02 -.264E+02 -.131E+02 0.534E+02 0.266E+02 0.168E+01 -.254E+01 -.276E+00 -.179E-03 0.719E-04 -.131E-04
0.191E+01 0.144E+02 -.518E+02 -.294E+01 -.166E+02 0.537E+02 0.103E+01 0.218E+01 -.195E+01 -.158E-03 -.106E-03 0.491E-04
0.254E+02 -.326E+02 0.127E+01 -.284E+02 0.326E+02 -.103E+01 0.299E+01 0.177E-01 -.239E+00 -.945E-04 0.198E-04 -.318E-04
-.228E+02 -.640E+02 0.665E+00 0.239E+02 0.668E+02 -.133E+00 -.102E+01 -.285E+01 -.542E+00 -.578E-04 0.535E-04 -.585E-04
0.195E+02 0.336E+02 0.655E+02 -.229E+02 -.388E+02 -.686E+02 0.347E+01 0.533E+01 0.320E+01 -.870E-04 -.744E-04 -.787E-04
-.886E+02 -.241E+02 0.530E+02 0.950E+02 0.247E+02 -.555E+02 -.657E+01 -.550E+00 0.258E+01 0.576E-04 0.248E-05 -.677E-04
-.781E+02 0.422E+02 -.380E+02 0.827E+02 -.475E+02 0.401E+02 -.453E+01 0.530E+01 -.203E+01 0.236E-03 -.288E-03 0.798E-04
-.670E+02 -.730E+02 0.139E+02 0.707E+02 0.787E+02 -.168E+02 -.359E+01 -.565E+01 0.282E+01 0.182E-03 0.278E-03 -.167E-03
-----------------------------------------------------------------------------------------------
-.429E+02 0.224E+02 0.924E+02 -.426E-13 -.199E-12 0.213E-12 0.429E+02 -.224E+02 -.923E+02 -.562E-02 -.381E-02 -.180E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.58889 11.00502 6.33249 0.010805 0.000674 -0.001728
10.96660 8.82547 8.52956 0.003804 -0.000344 -0.000753
13.71689 10.69717 6.17548 0.013569 0.000260 -0.005438
17.67029 6.64796 4.64580 0.006193 0.008930 -0.003512
15.74999 7.49191 6.94998 0.008600 -0.001385 -0.001372
15.36493 4.65404 4.02254 -0.001087 0.003560 0.000495
10.01763 10.34482 7.99871 -0.045828 -0.015309 -0.008854
12.24564 11.84919 6.26922 -0.021135 -0.010119 0.001879
6.86075 10.01730 8.33838 -0.063422 -0.000342 0.011485
5.18938 8.35700 10.18665 0.001150 0.000411 0.000229
6.73816 7.04289 7.84992 -0.004024 0.012750 0.006407
17.52716 7.31887 6.40091 -0.001032 -0.048107 0.007286
17.19165 4.86668 4.37601 -0.006499 -0.013612 0.009070
19.51880 9.71640 6.90526 -0.014406 -0.043061 0.024380
19.24593 11.89084 8.96543 0.095416 0.033062 0.090368
18.33512 12.41097 6.12658 -0.018521 0.020541 0.065995
10.11485 11.55022 9.12729 0.021753 0.021965 0.002595
8.42858 9.90616 7.87903 0.108488 0.012330 -0.014826
12.29443 12.73498 7.69634 0.004580 0.005700 0.009641
12.25495 12.86706 4.95285 0.010862 0.018370 -0.007965
18.38714 6.33755 7.42117 0.000610 0.024014 -0.006323
18.20563 8.81971 6.47525 0.032596 0.042914 0.004691
17.64799 4.09368 5.79082 -0.009437 0.010506 -0.002221
18.08216 4.12567 3.17842 0.007406 -0.002745 0.013104
6.27100 8.44286 8.80978 0.002275 0.005282 -0.001983
6.77476 7.29187 6.14658 0.012179 0.003415 0.001459
3.76384 9.32355 10.08001 0.014662 0.008303 0.015090
19.05257 11.33713 7.31064 -0.019718 0.000408 -0.055007
18.66624 12.02938 4.48048 0.153140 -0.129653 -0.187426
20.83383 12.28691 9.51077 -0.279346 -0.046593 0.020523
10.57536 10.19633 5.58193 0.003225 0.000287 0.002491
9.84054 11.74777 6.00251 -0.005776 -0.001805 0.000312
10.82851 12.19353 8.93126 -0.016952 -0.014872 0.004289
10.86675 8.00564 7.80195 -0.001051 -0.001366 0.001797
10.58642 8.46429 9.49696 0.000507 -0.003052 0.004985
12.03807 9.04510 8.65356 -0.003214 -0.002194 0.000379
14.67124 11.24886 6.16434 -0.006318 0.002415 0.001861
13.67460 10.08437 5.26129 -0.004368 0.007818 0.002290
13.74583 10.01366 7.03674 -0.010633 0.012183 -0.000191
13.05108 13.32244 7.85039 -0.003061 0.003621 0.001616
13.10578 13.04170 4.52113 -0.011963 0.001411 0.003104
6.68676 10.93054 9.50830 0.002232 0.000349 0.000202
6.09473 10.54866 7.17264 0.003252 0.000056 0.002879
4.80309 6.92239 10.30974 0.002374 0.006680 0.000774
5.88069 8.84317 11.41574 0.000328 0.002973 -0.003419
8.11580 6.60921 8.22393 0.001660 -0.002741 -0.004022
5.74457 5.97472 8.15500 -0.003415 -0.003253 -0.000640
7.56843 7.77045 5.72723 -0.003516 0.000582 -0.001478
5.92068 7.50390 5.63652 -0.011216 0.007528 -0.008992
3.75864 10.27552 10.43661 0.000051 -0.004153 -0.007049
3.08421 9.20387 9.33351 -0.008059 0.003094 -0.006242
17.08789 7.28340 3.95632 0.002396 -0.001418 0.003002
18.73019 6.75095 4.35183 -0.003081 -0.000843 0.001485
18.33940 5.39535 7.15830 0.001384 -0.016014 -0.004015
15.17755 8.15116 6.28147 0.003742 -0.004347 -0.008673
15.71277 7.92257 7.96207 -0.000798 -0.002743 0.006462
15.24587 6.51455 6.98535 -0.002001 -0.016798 0.000962
15.08523 3.59193 3.95294 0.004831 -0.006499 0.002162
15.08739 5.13731 3.07215 -0.006179 -0.001568 -0.001577
14.75237 5.11202 4.81375 0.001402 -0.003601 0.003878
17.73097 3.12713 5.75715 0.006273 -0.003461 -0.003895
17.68713 4.04624 2.29743 -0.007685 -0.001157 -0.020876
20.17899 9.14103 8.11562 -0.003565 0.004293 -0.012748
20.46970 9.70871 5.75579 0.003224 0.000561 -0.012492
18.42184 13.13353 9.06680 0.001356 -0.010785 -0.017337
18.75652 10.83151 9.89327 -0.000254 0.000117 -0.022755
16.84337 12.39485 6.24072 -0.005834 0.005890 0.002170
18.84527 13.78809 6.39729 -0.002041 -0.011411 -0.009644
18.17698 11.25497 4.03032 0.038422 0.103188 0.057995
19.61949 12.09681 4.11626 -0.180144 -0.004396 0.080996
21.47063 11.54463 9.77851 0.099536 -0.098847 0.034800
21.33782 13.06642 9.10437 0.101297 0.132159 -0.062137
-----------------------------------------------------------------------------------
total drift: -0.001437 0.027214 0.003325
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5380600389 eV
energy without entropy= -383.5773360124 energy(sigma->0) = -383.55115203
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.193
4 0.672 1.491 0.013 2.176
5 0.672 1.506 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.666 0.958 0.334 1.958
8 0.672 0.960 0.317 1.949
9 0.674 0.966 0.273 1.913
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.236 1.896
12 0.667 0.959 0.335 1.961
13 0.672 0.958 0.318 1.948
14 0.674 0.966 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 4.218
19 1.243 2.949 0.010 4.202
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 2.945 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.179
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 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 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 0.160 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 91.91
total amount of memory used by VASP MPI-rank0 1508472. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7994. 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): 318.106
User time (sec): 313.315
System time (sec): 4.791
Elapsed time (sec): 318.269
Maximum memory used (kb): 2929076.
Average memory used (kb): N/A
Minor page faults: 241859
Major page faults: 0
Voluntary context switches: 4992