iterations/neb0_image02_iter4_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 00:18:03
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 0.351 0.555 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.364 0.446 0.568- 35 1.10 36 1.10 34 1.10 7 1.87
3 0.455 0.540 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.591 0.328 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.527 0.370 0.464- 56 1.10 55 1.10 57 1.10 12 1.87
6 0.514 0.228 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.332 0.522 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.406 0.597 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.227 0.506 0.556- 43 1.49 42 1.49 18 1.64 25 1.74
10 0.171 0.423 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.223 0.357 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.586 0.361 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.575 0.239 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.652 0.481 0.461- 63 1.49 64 1.49 22 1.65 28 1.73
15 0.643 0.590 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.613 0.616 0.409- 68 1.49 67 1.49 29 1.73 28 1.75
17 0.335 0.582 0.608- 33 0.98 7 1.65
18 0.279 0.500 0.525- 9 1.64 7 1.65
19 0.408 0.642 0.513- 40 0.97 8 1.68
20 0.407 0.648 0.330- 41 0.97 8 1.66
21 0.615 0.312 0.495- 54 0.98 12 1.66
22 0.609 0.436 0.432- 14 1.65 12 1.65
23 0.590 0.200 0.386- 61 0.97 13 1.68
24 0.605 0.202 0.212- 62 0.97 13 1.67
25 0.207 0.427 0.587- 9 1.74 10 1.75 11 1.76
26 0.224 0.369 0.409- 48 1.02 49 1.02 11 1.72
27 0.124 0.471 0.672- 50 1.02 51 1.02 10 1.73
28 0.637 0.562 0.487- 14 1.73 16 1.75 15 1.76
29 0.624 0.597 0.299- 70 1.02 69 1.02 16 1.73
30 0.696 0.609 0.634- 71 1.02 72 1.02 15 1.72
31 0.351 0.515 0.372- 1 1.10
32 0.326 0.592 0.400- 1 1.10
33 0.359 0.614 0.595- 17 0.98
34 0.360 0.405 0.520- 2 1.10
35 0.351 0.428 0.633- 2 1.10
36 0.399 0.457 0.577- 2 1.10
37 0.487 0.567 0.411- 3 1.10
38 0.454 0.509 0.350- 3 1.10
39 0.456 0.505 0.469- 3 1.10
40 0.433 0.671 0.523- 19 0.97
41 0.435 0.657 0.301- 20 0.97
42 0.221 0.551 0.634- 9 1.49
43 0.201 0.532 0.478- 9 1.49
44 0.158 0.351 0.687- 10 1.49
45 0.194 0.447 0.761- 10 1.49
46 0.269 0.335 0.548- 11 1.49
47 0.190 0.304 0.543- 11 1.49
48 0.250 0.393 0.382- 26 1.02
49 0.196 0.380 0.375- 26 1.02
50 0.123 0.519 0.695- 27 1.02
51 0.101 0.465 0.622- 27 1.02
52 0.571 0.359 0.264- 4 1.10
53 0.626 0.333 0.290- 4 1.10
54 0.613 0.265 0.477- 21 0.98
55 0.508 0.403 0.419- 5 1.10
56 0.526 0.391 0.531- 5 1.10
57 0.510 0.321 0.466- 5 1.10
58 0.505 0.175 0.264- 6 1.10
59 0.505 0.252 0.205- 6 1.10
60 0.494 0.251 0.321- 6 1.10
61 0.593 0.152 0.384- 23 0.97
62 0.591 0.197 0.153- 24 0.97
63 0.674 0.452 0.541- 14 1.49
64 0.684 0.481 0.384- 14 1.49
65 0.616 0.652 0.605- 15 1.49
66 0.627 0.537 0.660- 15 1.49
67 0.563 0.615 0.416- 16 1.49
68 0.630 0.685 0.427- 16 1.49
69 0.608 0.558 0.269- 29 1.02
70 0.656 0.600 0.275- 29 1.02
71 0.718 0.572 0.652- 30 1.02
72 0.713 0.649 0.607- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.351116720 0.555095900 0.421886210
0.363710380 0.446107050 0.568345130
0.455428530 0.539603220 0.411426180
0.590858220 0.327588800 0.309988600
0.526831060 0.369854610 0.463599470
0.514008160 0.227884700 0.268422800
0.332016260 0.522066570 0.532962580
0.406317110 0.597202890 0.417720790
0.226791550 0.505658630 0.555640780
0.171131510 0.422667440 0.678877560
0.222770390 0.356992830 0.523066020
0.586069280 0.361080720 0.426957160
0.574904290 0.238500530 0.292044670
0.652467200 0.480995570 0.460707780
0.643411090 0.589768020 0.598203940
0.613006930 0.615781340 0.408726820
0.335320550 0.582348990 0.608208870
0.279178770 0.500096080 0.524998560
0.407953630 0.641624940 0.512788840
0.406670610 0.648099290 0.329915620
0.614703450 0.312069720 0.494982190
0.608735110 0.436203680 0.431969500
0.590182900 0.199851790 0.386338190
0.604626560 0.201511990 0.212188670
0.207175050 0.426994490 0.587051270
0.223992880 0.369322340 0.409498900
0.123624190 0.470962480 0.671734440
0.636910260 0.562097510 0.487401620
0.624117530 0.596652440 0.298543900
0.696158850 0.609457270 0.634178310
0.350657110 0.514651560 0.371859040
0.326175430 0.592247160 0.399893440
0.359095930 0.614488170 0.595157030
0.360380850 0.405116560 0.519845050
0.351028610 0.428057330 0.632844400
0.399417520 0.457091970 0.576634520
0.487198900 0.567250640 0.410657040
0.453992090 0.509011930 0.350457340
0.456383300 0.505437690 0.468865370
0.433196900 0.670931020 0.523087930
0.435010710 0.656899110 0.301140350
0.221033980 0.551356680 0.633626770
0.201297670 0.532258340 0.477911490
0.158244690 0.350931030 0.687035810
0.194170710 0.446975830 0.760803550
0.268700930 0.335282340 0.548019060
0.189640400 0.303556480 0.543394090
0.250422400 0.393342340 0.381560290
0.195518310 0.380009230 0.375498560
0.123432060 0.518553450 0.695493980
0.100954020 0.465029480 0.621951860
0.571437850 0.359344830 0.264025840
0.626184430 0.332718720 0.290385880
0.613155190 0.264937570 0.477496590
0.507703580 0.402824270 0.419026840
0.525606050 0.391321520 0.531105170
0.510036060 0.320936750 0.465964990
0.504668810 0.174774900 0.263775450
0.504768770 0.252059320 0.205060870
0.493581890 0.250802350 0.321157940
0.592851900 0.151512390 0.384088370
0.591412440 0.197483030 0.153449810
0.674460550 0.452219300 0.541260970
0.684180570 0.480607810 0.383977940
0.615918120 0.651908070 0.604786350
0.627066050 0.536728500 0.659994970
0.563350960 0.614861850 0.416365860
0.630012200 0.684539610 0.426860800
0.607782890 0.557956330 0.269073170
0.655772860 0.600033670 0.274792620
0.717576760 0.572350570 0.652195320
0.713162550 0.648584750 0.607128210
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)
0.35111672 0.55509590 0.42188621
0.36371038 0.44610705 0.56834513
0.45542853 0.53960322 0.41142618
0.59085822 0.32758880 0.30998860
0.52683106 0.36985461 0.46359947
0.51400816 0.22788470 0.26842280
0.33201626 0.52206657 0.53296258
0.40631711 0.59720289 0.41772079
0.22679155 0.50565863 0.55564078
0.17113151 0.42266744 0.67887756
0.22277039 0.35699283 0.52306602
0.58606928 0.36108072 0.42695716
0.57490429 0.23850053 0.29204467
0.65246720 0.48099557 0.46070778
0.64341109 0.58976802 0.59820394
0.61300693 0.61578134 0.40872682
0.33532055 0.58234899 0.60820887
0.27917877 0.50009608 0.52499856
0.40795363 0.64162494 0.51278884
0.40667061 0.64809929 0.32991562
0.61470345 0.31206972 0.49498219
0.60873511 0.43620368 0.43196950
0.59018290 0.19985179 0.38633819
0.60462656 0.20151199 0.21218867
0.20717505 0.42699449 0.58705127
0.22399288 0.36932234 0.40949890
0.12362419 0.47096248 0.67173444
0.63691026 0.56209751 0.48740162
0.62411753 0.59665244 0.29854390
0.69615885 0.60945727 0.63417831
0.35065711 0.51465156 0.37185904
0.32617543 0.59224716 0.39989344
0.35909593 0.61448817 0.59515703
0.36038085 0.40511656 0.51984505
0.35102861 0.42805733 0.63284440
0.39941752 0.45709197 0.57663452
0.48719890 0.56725064 0.41065704
0.45399209 0.50901193 0.35045734
0.45638330 0.50543769 0.46886537
0.43319690 0.67093102 0.52308793
0.43501071 0.65689911 0.30114035
0.22103398 0.55135668 0.63362677
0.20129767 0.53225834 0.47791149
0.15824469 0.35093103 0.68703581
0.19417071 0.44697583 0.76080355
0.26870093 0.33528234 0.54801906
0.18964040 0.30355648 0.54339409
0.25042240 0.39334234 0.38156029
0.19551831 0.38000923 0.37549856
0.12343206 0.51855345 0.69549398
0.10095402 0.46502948 0.62195186
0.57143785 0.35934483 0.26402584
0.62618443 0.33271872 0.29038588
0.61315519 0.26493757 0.47749659
0.50770358 0.40282427 0.41902684
0.52560605 0.39132152 0.53110517
0.51003606 0.32093675 0.46596499
0.50466881 0.17477490 0.26377545
0.50476877 0.25205932 0.20506087
0.49358189 0.25080235 0.32115794
0.59285190 0.15151239 0.38408837
0.59141244 0.19748303 0.15344981
0.67446055 0.45221930 0.54126097
0.68418057 0.48060781 0.38397794
0.61591812 0.65190807 0.60478635
0.62706605 0.53672850 0.65999497
0.56335096 0.61486185 0.41636586
0.63001220 0.68453961 0.42686080
0.60778289 0.55795633 0.26907317
0.65577286 0.60003367 0.27479262
0.71757676 0.57235057 0.65219532
0.71316255 0.64858475 0.60712821
position of ions in cartesian coordinates (Angst):
10.53350160 11.10191800 6.32829315
10.91131140 8.92214100 8.52517695
13.66285590 10.79206440 6.17139270
17.72574660 6.55177600 4.64982900
15.80493180 7.39709220 6.95399205
15.42024480 4.55769400 4.02634200
9.96048780 10.44133140 7.99443870
12.18951330 11.94405780 6.26581185
6.80374650 10.11317260 8.33461170
5.13394530 8.45334880 10.18316340
6.68311170 7.13985660 7.84599030
17.58207840 7.22161440 6.40435740
17.24712870 4.77001060 4.38067005
19.57401600 9.61991140 6.91061670
19.30233270 11.79536040 8.97305910
18.39020790 12.31562680 6.13090230
10.05961650 11.64697980 9.12313305
8.37536310 10.00192160 7.87497840
12.23860890 12.83249880 7.69183260
12.20011830 12.96198580 4.94873430
18.44110350 6.24139440 7.42473285
18.26205330 8.72407360 6.47954250
17.70548700 3.99703580 5.79507285
18.13879680 4.03023980 3.18283005
6.21525150 8.53988980 8.80576905
6.71978640 7.38644680 6.14248350
3.70872570 9.41924960 10.07601660
19.10730780 11.24195020 7.31102430
18.72352590 11.93304880 4.47815850
20.88476550 12.18914540 9.51267465
10.51971330 10.29303120 5.57788560
9.78526290 11.84494320 5.99840160
10.77287790 12.28976340 8.92735545
10.81142550 8.10233120 7.79767575
10.53085830 8.56114660 9.49266600
11.98252560 9.14183940 8.64951780
14.61596700 11.34501280 6.15985560
13.61976270 10.18023860 5.25686010
13.69149900 10.10875380 7.03298055
12.99590700 13.41862040 7.84631895
13.05032130 13.13798220 4.51710525
6.63101940 11.02713360 9.50440155
6.03893010 10.64516680 7.16867235
4.74734070 7.01862060 10.30553715
5.82512130 8.93951660 11.41205325
8.06102790 6.70564680 8.22028590
5.68921200 6.07112960 8.15091135
7.51267200 7.86684680 5.72340435
5.86554930 7.60018460 5.63247840
3.70296180 10.37106900 10.43240970
3.02862060 9.30058960 9.32927790
17.14313550 7.18689660 3.96038760
18.78553290 6.65437440 4.35578820
18.39465570 5.29875140 7.16244885
15.23110740 8.05648540 6.28540260
15.76818150 7.82643040 7.96657755
15.30108180 6.41873500 6.98947485
15.14006430 3.49549800 3.95663175
15.14306310 5.04118640 3.07591305
14.80745670 5.01604700 4.81736910
17.78555700 3.03024780 5.76132555
17.74237320 3.94966060 2.30174715
20.23381650 9.04438600 8.11891455
20.52541710 9.61215620 5.75966910
18.47754360 13.03816140 9.07179525
18.81198150 10.73457000 9.89992455
16.90052880 12.29723700 6.24548790
18.90036600 13.69079220 6.40291200
18.23348670 11.15912660 4.03609755
19.67318580 12.00067340 4.12188930
21.52730280 11.44701140 9.78292980
21.39487650 12.97169500 9.10692315
--------------------------------------------------------------------------------------------------------
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 1508467. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. 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 4249 (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) : 0.1617860E+04 (-0.4227180E+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 = 14451.05270713
-Hartree energ DENC = -19969.62235898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63501437
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03051362
eigenvalues EBANDS = -933.02517370
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1617.85962737 eV
energy without entropy = 1617.89014100 energy(sigma->0) = 1617.86979858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1321177E+04 (-0.1243866E+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 = 14451.05270713
-Hartree energ DENC = -19969.62235898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63501437
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04709210
eigenvalues EBANDS = -2254.27992767
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.68247913 eV
energy without entropy = 296.63538703 energy(sigma->0) = 296.66678176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6547333E+03 (-0.6510265E+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 = 14451.05270713
-Hartree energ DENC = -19969.62235898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63501437
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01955346
eigenvalues EBANDS = -2908.98568302
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.05081486 eV
energy without entropy = -358.07036831 energy(sigma->0) = -358.05733268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7543023E+02 (-0.7511690E+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 = 14451.05270713
-Hartree energ DENC = -19969.62235898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63501437
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03036536
eigenvalues EBANDS = -2984.42672672
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.48104666 eV
energy without entropy = -433.51141202 energy(sigma->0) = -433.49116845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1710852E+01 (-0.1708146E+01)
number of electron 183.9999973 magnetization
augmentation part 8.2937248 magnetization
Broyden mixing:
rms(total) = 0.42653E+01 rms(broyden)= 0.42628E+01
rms(prec ) = 0.44256E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.05270713
-Hartree energ DENC = -19969.62235898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63501437
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03060632
eigenvalues EBANDS = -2986.13782012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.19189910 eV
energy without entropy = -435.22250542 energy(sigma->0) = -435.20210121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606829E+02 (-0.1503454E+02)
number of electron 183.9999977 magnetization
augmentation part 6.3960717 magnetization
Broyden mixing:
rms(total) = 0.20822E+01 rms(broyden)= 0.20814E+01
rms(prec ) = 0.21201E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1495
1.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.05270713
-Hartree energ DENC = -20396.46322562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.98110502
PAW double counting = 10126.66582245 -9981.18187367
entropy T*S EENTRO = 0.04427253
eigenvalues EBANDS = -2533.46412052
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.12360709 eV
energy without entropy = -389.16787962 energy(sigma->0) = -389.13836460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3516335E+01 (-0.1246781E+01)
number of electron 183.9999976 magnetization
augmentation part 6.1013855 magnetization
Broyden mixing:
rms(total) = 0.10422E+01 rms(broyden)= 0.10419E+01
rms(prec ) = 0.10674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2881
1.2881 1.2881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.05270713
-Hartree energ DENC = -20536.80435222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.20292612
PAW double counting = 15030.69998855 -14885.93591772
entropy T*S EENTRO = 0.04629441
eigenvalues EBANDS = -2397.11062348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60727160 eV
energy without entropy = -385.65356601 energy(sigma->0) = -385.62270307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1442605E+01 (-0.2575755E+00)
number of electron 183.9999975 magnetization
augmentation part 6.1979332 magnetization
Broyden mixing:
rms(total) = 0.43184E+00 rms(broyden)= 0.43177E+00
rms(prec ) = 0.45057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
2.2573 1.0720 1.0720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.05270713
-Hartree energ DENC = -20607.39140206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.19890202
PAW double counting = 17252.09016123 -17107.53467266
entropy T*S EENTRO = 0.02684168
eigenvalues EBANDS = -2328.84890934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16466640 eV
energy without entropy = -384.19150807 energy(sigma->0) = -384.17361362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5631572E+00 (-0.8582574E-01)
number of electron 183.9999975 magnetization
augmentation part 6.1688335 magnetization
Broyden mixing:
rms(total) = 0.11887E+00 rms(broyden)= 0.11865E+00
rms(prec ) = 0.13939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3292
2.3026 1.0913 0.9614 0.9614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.05270713
-Hartree energ DENC = -20687.42107683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.35950171
PAW double counting = 18914.29275235 -18770.03648116
entropy T*S EENTRO = 0.03100666
eigenvalues EBANDS = -2252.12162461
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60150915 eV
energy without entropy = -383.63251581 energy(sigma->0) = -383.61184470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5877666E-01 (-0.3807878E-01)
number of electron 183.9999975 magnetization
augmentation part 6.1593902 magnetization
Broyden mixing:
rms(total) = 0.83744E-01 rms(broyden)= 0.83523E-01
rms(prec ) = 0.99743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2484
2.2514 1.3560 1.0252 1.0252 0.5840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.05270713
-Hartree energ DENC = -20705.03701858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.89721360
PAW double counting = 19007.53042410 -18863.24561215
entropy T*S EENTRO = 0.03665612
eigenvalues EBANDS = -2235.01880831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54273249 eV
energy without entropy = -383.57938861 energy(sigma->0) = -383.55495119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.3054728E-01 (-0.3671710E-02)
number of electron 183.9999975 magnetization
augmentation part 6.1559391 magnetization
Broyden mixing:
rms(total) = 0.65830E-01 rms(broyden)= 0.65794E-01
rms(prec ) = 0.80746E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
2.2543 1.4671 1.1617 1.1617 0.8466 0.8466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.05270713
-Hartree energ DENC = -20717.67525149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14945925
PAW double counting = 18998.08057049 -18853.74403672
entropy T*S EENTRO = 0.04646770
eigenvalues EBANDS = -2222.66380716
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51218521 eV
energy without entropy = -383.55865291 energy(sigma->0) = -383.52767444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.2298989E-02 (-0.3627243E-01)
number of electron 183.9999975 magnetization
augmentation part 6.1529720 magnetization
Broyden mixing:
rms(total) = 0.10774E+00 rms(broyden)= 0.10737E+00
rms(prec ) = 0.12301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2838
2.3302 2.3302 1.1496 1.1496 0.9556 0.5356 0.5356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.05270713
-Hartree energ DENC = -20734.85455613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49436645
PAW double counting = 19004.02932946 -18859.64373795
entropy T*S EENTRO = 0.04433100
eigenvalues EBANDS = -2205.87862975
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51448420 eV
energy without entropy = -383.55881519 energy(sigma->0) = -383.52926120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.3244918E-01 (-0.8357850E-02)
number of electron 183.9999975 magnetization
augmentation part 6.1533191 magnetization
Broyden mixing:
rms(total) = 0.48768E-01 rms(broyden)= 0.48513E-01
rms(prec ) = 0.57130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2061
2.3593 2.3593 1.1782 1.1782 1.0406 0.5244 0.5043 0.5043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.05270713
-Hartree energ DENC = -20748.30771620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71762213
PAW double counting = 18980.60448544 -18836.16770940
entropy T*S EENTRO = 0.04495624
eigenvalues EBANDS = -2192.66808596
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48203502 eV
energy without entropy = -383.52699126 energy(sigma->0) = -383.49702043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1317842E-02 (-0.3423183E-02)
number of electron 183.9999975 magnetization
augmentation part 6.1518484 magnetization
Broyden mixing:
rms(total) = 0.29143E-01 rms(broyden)= 0.29005E-01
rms(prec ) = 0.37826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2191
2.6674 2.6674 1.0961 1.0961 0.9424 0.9424 0.6073 0.6073 0.3458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.05270713
-Hartree energ DENC = -20752.70313095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.78889363
PAW double counting = 18979.24378750 -18834.80239945
entropy T*S EENTRO = 0.04667353
eigenvalues EBANDS = -2188.35158985
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48335286 eV
energy without entropy = -383.53002639 energy(sigma->0) = -383.49891070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3429172E-02 (-0.2198848E-02)
number of electron 183.9999975 magnetization
augmentation part 6.1505161 magnetization
Broyden mixing:
rms(total) = 0.33927E-01 rms(broyden)= 0.33873E-01
rms(prec ) = 0.40270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2340
3.0423 2.5784 1.0246 1.0246 1.1056 1.1056 1.0161 0.5609 0.5609 0.3209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.05270713
-Hartree energ DENC = -20762.07194368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92160379
PAW double counting = 18958.24858569 -18813.78730398
entropy T*S EENTRO = 0.04783619
eigenvalues EBANDS = -2179.13997276
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48678203 eV
energy without entropy = -383.53461822 energy(sigma->0) = -383.50272743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.8668944E-02 (-0.2046597E-02)
number of electron 183.9999975 magnetization
augmentation part 6.1492489 magnetization
Broyden mixing:
rms(total) = 0.28475E-01 rms(broyden)= 0.28258E-01
rms(prec ) = 0.34248E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2540
3.3466 2.5064 1.4373 1.4373 0.9901 0.9901 0.7866 0.7866 0.5947 0.5947
0.3243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.05270713
-Hartree energ DENC = -20770.31476049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01313389
PAW double counting = 18943.17142790 -18798.70289515
entropy T*S EENTRO = 0.05184908
eigenvalues EBANDS = -2171.00861893
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49545098 eV
energy without entropy = -383.54730005 energy(sigma->0) = -383.51273400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.9478713E-02 (-0.4547947E-03)
number of electron 183.9999975 magnetization
augmentation part 6.1481708 magnetization
Broyden mixing:
rms(total) = 0.12925E-01 rms(broyden)= 0.12845E-01
rms(prec ) = 0.16470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3161
3.8358 2.5610 2.1458 1.0339 1.0339 1.1596 1.0492 0.8368 0.5958 0.5958
0.6185 0.3276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.05270713
-Hartree energ DENC = -20776.88282339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06704930
PAW double counting = 18935.88833036 -18791.41904008
entropy T*S EENTRO = 0.05233267
eigenvalues EBANDS = -2164.50519128
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50492969 eV
energy without entropy = -383.55726236 energy(sigma->0) = -383.52237391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1167460E-01 (-0.8159095E-03)
number of electron 183.9999975 magnetization
augmentation part 6.1484955 magnetization
Broyden mixing:
rms(total) = 0.21438E-01 rms(broyden)= 0.21414E-01
rms(prec ) = 0.23458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2459
3.9415 2.5508 2.0494 1.2685 1.0294 1.0294 0.8954 0.8954 0.6978 0.5748
0.5748 0.3205 0.3685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.05270713
-Hartree energ DENC = -20782.85416343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09340881
PAW double counting = 18926.78828981 -18782.31610225
entropy T*S EENTRO = 0.05177453
eigenvalues EBANDS = -2158.57422449
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51660429 eV
energy without entropy = -383.56837882 energy(sigma->0) = -383.53386247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8509882E-03 (-0.1746478E-03)
number of electron 183.9999975 magnetization
augmentation part 6.1488964 magnetization
Broyden mixing:
rms(total) = 0.17749E-01 rms(broyden)= 0.17746E-01
rms(prec ) = 0.19589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2108
4.0833 2.5464 2.0472 1.2371 0.9906 0.9906 0.9882 0.9882 0.7683 0.5001
0.5001 0.4919 0.4919 0.3271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.05270713
-Hartree energ DENC = -20783.48285705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09704140
PAW double counting = 18926.73409836 -18782.26096564
entropy T*S EENTRO = 0.05212734
eigenvalues EBANDS = -2157.95131242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51745528 eV
energy without entropy = -383.56958262 energy(sigma->0) = -383.53483106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2668707E-02 (-0.3689691E-04)
number of electron 183.9999975 magnetization
augmentation part 6.1486793 magnetization
Broyden mixing:
rms(total) = 0.13267E-01 rms(broyden)= 0.13265E-01
rms(prec ) = 0.14884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3487
5.1800 2.5186 2.3764 1.4421 1.4421 1.1348 0.9708 0.9708 0.8314 0.8314
0.6173 0.6173 0.3262 0.4858 0.4858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.05270713
-Hartree energ DENC = -20784.50544499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10191159
PAW double counting = 18928.90522542 -18784.43139530
entropy T*S EENTRO = 0.05199657
eigenvalues EBANDS = -2156.93683000
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52012399 eV
energy without entropy = -383.57212056 energy(sigma->0) = -383.53745618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8698207E-02 (-0.1470276E-03)
number of electron 183.9999975 magnetization
augmentation part 6.1483530 magnetization
Broyden mixing:
rms(total) = 0.67981E-02 rms(broyden)= 0.67316E-02
rms(prec ) = 0.79440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3546
5.4493 2.6188 2.2977 1.4426 1.3583 1.3583 0.9828 0.9828 1.0085 1.0085
0.6138 0.6138 0.5775 0.5174 0.5174 0.3263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.05270713
-Hartree energ DENC = -20787.75654828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11274134
PAW double counting = 18934.22356665 -18789.74773539
entropy T*S EENTRO = 0.05117441
eigenvalues EBANDS = -2153.70643365
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52882219 eV
energy without entropy = -383.57999660 energy(sigma->0) = -383.54588033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.4036591E-02 (-0.6213849E-04)
number of electron 183.9999975 magnetization
augmentation part 6.1481993 magnetization
Broyden mixing:
rms(total) = 0.41457E-02 rms(broyden)= 0.41254E-02
rms(prec ) = 0.47331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3821
5.9882 2.6652 2.3465 1.4751 1.4751 1.5341 1.0204 1.0204 1.0334 1.0334
0.7591 0.6146 0.6146 0.3263 0.5838 0.5024 0.5024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.05270713
-Hartree energ DENC = -20788.44517540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11055722
PAW double counting = 18935.52518489 -18791.04945430
entropy T*S EENTRO = 0.05153857
eigenvalues EBANDS = -2153.01992249
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53285878 eV
energy without entropy = -383.58439735 energy(sigma->0) = -383.55003831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2787780E-02 (-0.1219821E-04)
number of electron 183.9999975 magnetization
augmentation part 6.1482834 magnetization
Broyden mixing:
rms(total) = 0.34028E-02 rms(broyden)= 0.34016E-02
rms(prec ) = 0.39549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4362
6.3378 2.9309 2.3829 1.8502 1.8502 1.2869 1.2869 1.0528 1.0528 1.0587
0.8375 0.8375 0.6035 0.6035 0.3263 0.5079 0.5079 0.5368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.05270713
-Hartree energ DENC = -20789.10400500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10799858
PAW double counting = 18933.80509312 -18789.32874542
entropy T*S EENTRO = 0.05144953
eigenvalues EBANDS = -2152.36185010
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53564656 eV
energy without entropy = -383.58709609 energy(sigma->0) = -383.55279641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.3272948E-02 (-0.1918032E-04)
number of electron 183.9999975 magnetization
augmentation part 6.1481964 magnetization
Broyden mixing:
rms(total) = 0.29701E-02 rms(broyden)= 0.29687E-02
rms(prec ) = 0.33287E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4803
7.1551 3.3617 2.3035 1.8634 1.8634 1.2525 1.2525 1.1918 1.0237 1.0237
0.9379 0.8968 0.8968 0.6103 0.6103 0.3263 0.5029 0.5029 0.5509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.05270713
-Hartree energ DENC = -20789.49615581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10363447
PAW double counting = 18934.13300538 -18789.65696670
entropy T*S EENTRO = 0.05159404
eigenvalues EBANDS = -2151.96844362
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53891951 eV
energy without entropy = -383.59051355 energy(sigma->0) = -383.55611753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1285299E-02 (-0.9360228E-05)
number of electron 183.9999975 magnetization
augmentation part 6.1481900 magnetization
Broyden mixing:
rms(total) = 0.21027E-02 rms(broyden)= 0.20871E-02
rms(prec ) = 0.24143E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4601
7.2912 3.4759 2.1801 1.9797 1.6480 1.6480 1.1265 1.1265 1.0913 1.0913
0.9120 0.9120 0.9299 0.6072 0.6072 0.3263 0.6157 0.6157 0.5092 0.5092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.05270713
-Hartree energ DENC = -20789.75100262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10111314
PAW double counting = 18934.37037735 -18789.89413330
entropy T*S EENTRO = 0.05176210
eigenvalues EBANDS = -2151.71273421
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54020481 eV
energy without entropy = -383.59196691 energy(sigma->0) = -383.55745884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4950143E-03 (-0.1547939E-05)
number of electron 183.9999975 magnetization
augmentation part 6.1481921 magnetization
Broyden mixing:
rms(total) = 0.13162E-02 rms(broyden)= 0.13156E-02
rms(prec ) = 0.15461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5298
7.8181 3.7965 2.3468 2.3468 1.8189 1.8189 1.1281 1.1281 1.1604 1.1604
0.9628 0.9628 0.8720 0.8437 0.8437 0.6084 0.6084 0.3263 0.5066 0.5066
0.5625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.05270713
-Hartree energ DENC = -20789.82293551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10006229
PAW double counting = 18934.66764092 -18790.19139249
entropy T*S EENTRO = 0.05168027
eigenvalues EBANDS = -2151.64016803
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54069982 eV
energy without entropy = -383.59238010 energy(sigma->0) = -383.55792658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.8463671E-03 (-0.4970021E-05)
number of electron 183.9999975 magnetization
augmentation part 6.1481904 magnetization
Broyden mixing:
rms(total) = 0.72318E-03 rms(broyden)= 0.71446E-03
rms(prec ) = 0.83686E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
8.0246 4.2982 2.3901 2.3901 1.8822 1.8822 1.3730 1.1798 1.1798 1.0058
1.0058 0.9809 0.9809 0.8849 0.8442 0.8442 0.6084 0.6084 0.3263 0.5617
0.5066 0.5066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.05270713
-Hartree energ DENC = -20789.91036112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09816981
PAW double counting = 18934.68486455 -18790.20845450
entropy T*S EENTRO = 0.05156680
eigenvalues EBANDS = -2151.55174445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54154619 eV
energy without entropy = -383.59311299 energy(sigma->0) = -383.55873512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3607062E-03 (-0.1163345E-05)
number of electron 183.9999975 magnetization
augmentation part 6.1481736 magnetization
Broyden mixing:
rms(total) = 0.46852E-03 rms(broyden)= 0.46805E-03
rms(prec ) = 0.53756E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6105
8.5171 4.8456 2.6086 2.6086 1.7757 1.7757 1.5037 1.5037 1.0868 1.0868
1.0642 1.0642 0.9321 0.9321 0.9533 0.8320 0.8320 0.6085 0.6085 0.3263
0.5619 0.5066 0.5066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.05270713
-Hartree energ DENC = -20789.92775075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09759443
PAW double counting = 18934.90004143 -18790.42370599
entropy T*S EENTRO = 0.05158705
eigenvalues EBANDS = -2151.53408578
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54190690 eV
energy without entropy = -383.59349395 energy(sigma->0) = -383.55910258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2033099E-03 (-0.9585021E-06)
number of electron 183.9999975 magnetization
augmentation part 6.1481682 magnetization
Broyden mixing:
rms(total) = 0.32536E-03 rms(broyden)= 0.32497E-03
rms(prec ) = 0.36614E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6293
8.5375 5.2752 2.5924 2.5924 1.8860 1.8860 1.5925 1.5925 1.0518 1.0518
1.2017 1.2017 0.9639 0.9639 1.0797 0.8672 0.8241 0.8241 0.6084 0.6084
0.3263 0.5619 0.5066 0.5066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.05270713
-Hartree energ DENC = -20789.94547480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09743359
PAW double counting = 18934.85055769 -18790.37415870
entropy T*S EENTRO = 0.05159685
eigenvalues EBANDS = -2151.51647756
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54211021 eV
energy without entropy = -383.59370706 energy(sigma->0) = -383.55930916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8390608E-04 (-0.3362366E-06)
number of electron 183.9999975 magnetization
augmentation part 6.1481622 magnetization
Broyden mixing:
rms(total) = 0.27003E-03 rms(broyden)= 0.26907E-03
rms(prec ) = 0.30602E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6595
8.7040 5.5509 2.9020 2.7945 1.9223 1.9223 2.0282 1.6044 1.0774 1.0774
1.1483 1.1483 1.0616 1.0616 0.9301 0.9301 0.8505 0.8273 0.8273 0.6084
0.6084 0.3263 0.5618 0.5066 0.5066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.05270713
-Hartree energ DENC = -20789.93858768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09746121
PAW double counting = 18934.85149446 -18790.37512537
entropy T*S EENTRO = 0.05162218
eigenvalues EBANDS = -2151.52347165
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54219411 eV
energy without entropy = -383.59381630 energy(sigma->0) = -383.55940151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.5640951E-04 (-0.2420958E-06)
number of electron 183.9999975 magnetization
augmentation part 6.1481588 magnetization
Broyden mixing:
rms(total) = 0.14682E-03 rms(broyden)= 0.14656E-03
rms(prec ) = 0.16163E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6486
8.7725 5.6544 3.1403 2.5138 1.8425 1.8425 1.9352 1.9352 1.1247 1.1247
1.1976 1.1976 0.9546 0.9546 1.0711 1.0711 0.8337 0.8337 0.8730 0.8730
0.6084 0.6084 0.3263 0.5618 0.5066 0.5066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.05270713
-Hartree energ DENC = -20789.94388138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09744602
PAW double counting = 18934.65288387 -18790.17650519
entropy T*S EENTRO = 0.05161368
eigenvalues EBANDS = -2151.51822024
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54225052 eV
energy without entropy = -383.59386420 energy(sigma->0) = -383.55945508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9599264E-05 (-0.7610117E-07)
number of electron 183.9999975 magnetization
augmentation part 6.1481588 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.05270713
-Hartree energ DENC = -20789.94596504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09743764
PAW double counting = 18934.64870137 -18790.17232924
entropy T*S EENTRO = 0.05160176
eigenvalues EBANDS = -2151.51611934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54226012 eV
energy without entropy = -383.59386189 energy(sigma->0) = -383.55946071
--------------------------------------------------------------------------------------------------------
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 -57.6037 2 -57.5294 3 -57.8914 4 -57.6724 5 -57.6026
6 -58.0173 7 -93.1793 8 -93.4619 9 -93.3302 10 -93.0537
11 -93.0046 12 -93.2096 13 -93.5790 14 -93.2245 15 -93.0403
16 -93.0243 17 -79.4829 18 -79.9442 19 -80.3976 20 -80.1464
21 -79.5369 22 -79.8604 23 -80.4955 24 -80.2737 25 -72.2318
26 -72.4059 27 -72.5524 28 -72.0685 29 -72.3599 30 -72.5393
31 -41.7079 32 -41.6297 33 -43.5395 34 -41.3425 35 -41.2891
36 -41.3707 37 -41.6803 38 -41.7092 39 -41.6586 40 -44.7532
41 -44.5691 42 -40.0852 43 -39.9844 44 -40.0483 45 -40.0476
46 -39.9524 47 -40.0326 48 -43.1095 49 -43.1261 50 -43.2426
51 -43.2559 52 -41.7963 53 -41.7022 54 -43.6146 55 -41.4279
56 -41.3724 57 -41.4439 58 -41.8010 59 -41.8530 60 -41.7850
61 -44.8069 62 -44.7047 63 -40.0243 64 -39.9366 65 -40.0863
66 -40.0483 67 -40.0265 68 -40.0224 69 -43.1046 70 -43.0983
71 -43.2217 72 -43.2312
E-fermi : -5.4001 XC(G=0): -1.0442 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0549 2.00000
2 -24.9092 2.00000
3 -24.4903 2.00000
4 -24.4019 2.00000
5 -24.2275 2.00000
6 -24.2178 2.00000
7 -23.6987 2.00000
8 -23.6902 2.00000
9 -20.7354 2.00000
10 -20.7163 2.00000
11 -20.5481 2.00000
12 -20.5265 2.00000
13 -19.7883 2.00000
14 -19.7177 2.00000
15 -17.3051 2.00000
16 -17.2063 2.00000
17 -16.8100 2.00000
18 -16.7242 2.00000
19 -16.4088 2.00000
20 -16.3477 2.00000
21 -13.7558 2.00000
22 -13.7039 2.00000
23 -13.4252 2.00000
24 -13.3370 2.00000
25 -13.0193 2.00000
26 -12.9347 2.00000
27 -12.5237 2.00000
28 -12.4098 2.00000
29 -12.3829 2.00000
30 -12.3629 2.00000
31 -11.7875 2.00000
32 -11.7770 2.00000
33 -11.6529 2.00000
34 -11.6243 2.00000
35 -11.5193 2.00000
36 -11.4938 2.00000
37 -10.6682 2.00000
38 -10.6550 2.00000
39 -10.2876 2.00000
40 -10.2143 2.00000
41 -10.0091 2.00000
42 -9.9717 2.00000
43 -9.8647 2.00000
44 -9.8502 2.00000
45 -9.7855 2.00000
46 -9.7715 2.00000
47 -9.6835 2.00000
48 -9.6139 2.00000
49 -9.4966 2.00000
50 -9.4665 2.00000
51 -9.3838 2.00000
52 -9.3373 2.00000
53 -9.2503 2.00000
54 -9.1977 2.00000
55 -9.1329 2.00000
56 -9.1104 2.00000
57 -8.8358 2.00000
58 -8.8244 2.00000
59 -8.7464 2.00000
60 -8.6613 2.00000
61 -8.6040 2.00000
62 -8.5145 2.00000
63 -8.2887 2.00000
64 -8.2466 2.00000
65 -8.1767 2.00000
66 -8.1627 2.00000
67 -8.0174 2.00000
68 -7.9883 2.00000
69 -7.8390 2.00000
70 -7.7796 2.00000
71 -7.6746 2.00000
72 -7.5965 2.00000
73 -7.4559 2.00000
74 -7.3795 2.00000
75 -7.2933 2.00000
76 -7.2922 2.00000
77 -7.2179 2.00000
78 -7.0793 2.00000
79 -7.0681 2.00000
80 -7.0484 2.00000
81 -6.8797 2.00000
82 -6.8137 2.00000
83 -6.7341 2.00000
84 -6.6379 2.00000
85 -6.3061 2.00000
86 -6.2167 2.00000
87 -6.0366 2.00007
88 -6.0143 2.00012
89 -5.6230 2.06659
90 -5.6219 2.06609
91 -5.5604 1.98071
92 -5.5311 1.88642
93 -0.9098 -0.00000
94 -0.7203 -0.00000
95 -0.4988 -0.00000
96 -0.4780 -0.00000
97 -0.3075 -0.00000
98 -0.2719 -0.00000
99 -0.0978 -0.00000
100 -0.0491 0.00000
101 0.0611 0.00000
102 0.1980 0.00000
103 0.2319 0.00000
104 0.2574 0.00000
105 0.3028 0.00000
106 0.3536 0.00000
107 0.4028 0.00000
108 0.4235 0.00000
109 0.4795 0.00000
110 0.4966 0.00000
111 0.5203 0.00000
112 0.5787 0.00000
113 0.5989 0.00000
114 0.6739 0.00000
115 0.7014 0.00000
116 0.7111 0.00000
117 0.7344 0.00000
118 0.7833 0.00000
119 0.8060 0.00000
120 0.8227 0.00000
121 0.8561 0.00000
122 0.8797 0.00000
123 0.9162 0.00000
124 0.9244 0.00000
125 0.9978 0.00000
126 1.0234 0.00000
127 1.0561 0.00000
128 1.0618 0.00000
129 1.0765 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 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.000 -0.001 8.447 0.005 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.263 -3.078 0.016 -0.194 -0.113 0.002 -0.030 -0.017
-3.078 1.331 -0.011 0.156 0.083 -0.001 0.017 0.010
0.016 -0.011 1.593 -0.005 0.004 0.137 0.005 -0.006
-0.194 0.156 -0.005 1.599 -0.007 0.005 0.128 0.002
-0.113 0.083 0.004 -0.007 1.594 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.017 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 3022.31848 5442.65090 5986.07088 976.46807 1039.27762 -849.78274
Hartree 5103.81667 7468.01492 8218.10693 744.40940 875.88054 -811.27458
E(xc) -724.01882 -723.55751 -724.03324 0.71814 0.39749 0.00927
Local -10106.41392-14873.15071-16209.06970 -1678.09299 -1901.91730 1673.84373
n-local -63.34358 -63.61962 -66.48620 0.28907 0.61718 1.19594
augment 10.05719 9.32134 11.92387 -2.14315 -0.61963 -0.50341
Kinetic 2733.76502 2716.42316 2758.84034 -41.50042 -13.71000 -13.17535
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0562182 -11.1547875 -11.8843810 0.1481183 -0.0741035 0.3128607
in kB -1.9682247 -1.9857720 -2.1156540 0.0263680 -0.0131919 0.0556954
external PRESSURE = -2.0232169 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
-----------------------------------------------------------------------------------------------
0.846E+02 -.155E+02 0.116E+03 -.832E+02 0.153E+02 -.113E+03 -.138E+01 0.170E+00 -.336E+01 0.458E-03 0.673E-04 -.196E-03
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0.935E+02 0.362E+02 -.641E+02 -.905E+02 -.363E+02 0.632E+02 -.307E+01 0.120E+00 0.836E+00 0.104E-03 0.257E-03 0.151E-03
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0.106E+03 -.186E+03 -.275E+03 -.131E+03 0.185E+03 0.303E+03 0.251E+02 0.151E+01 -.286E+02 0.715E-03 0.937E-04 0.418E-03
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-.306E+02 0.101E+03 -.195E+02 0.304E+02 -.108E+03 0.175E+02 0.257E+00 0.781E+01 0.200E+01 -.111E-04 0.166E-04 0.457E-04
0.431E+02 -.212E+02 0.290E+02 -.460E+02 0.244E+02 -.323E+02 0.282E+01 -.323E+01 0.322E+01 0.656E-04 0.632E-04 0.197E-04
0.163E+02 -.101E+02 -.731E+02 -.165E+02 0.122E+02 0.780E+02 0.197E+00 -.210E+01 -.496E+01 0.400E-04 0.608E-04 0.465E-04
0.471E+02 0.595E+02 -.201E+02 -.496E+02 -.642E+02 0.203E+02 0.248E+01 0.474E+01 -.229E+00 0.571E-04 0.737E-04 0.492E-04
0.377E+02 0.747E+02 0.155E+02 -.391E+02 -.799E+02 -.158E+02 0.142E+01 0.518E+01 0.339E+00 0.318E-04 -.321E-04 0.111E-04
0.367E+02 -.851E+01 0.671E+02 -.381E+02 0.108E+02 -.717E+02 0.142E+01 -.234E+01 0.459E+01 0.199E-04 0.110E-03 -.903E-04
0.589E+02 0.171E+01 -.247E+02 -.620E+02 0.510E+00 0.285E+02 0.304E+01 -.223E+01 -.386E+01 0.118E-04 0.933E-04 0.784E-04
-.210E+02 0.126E+03 -.138E+02 0.218E+02 -.134E+03 0.137E+02 -.773E+00 0.826E+01 0.906E-01 -.486E-05 0.755E-04 0.713E-04
0.165E+02 0.296E+02 0.111E+03 -.197E+02 -.304E+02 -.118E+03 0.317E+01 0.811E+00 0.762E+01 -.314E-04 0.482E-04 -.405E-04
-.557E+02 0.217E+02 -.397E+02 0.571E+02 -.230E+02 0.422E+02 -.136E+01 0.126E+01 -.248E+01 -.403E-04 0.138E-03 0.297E-04
-.684E+02 0.228E+01 0.333E+02 0.703E+02 -.230E+01 -.357E+02 -.196E+01 0.136E-01 0.237E+01 -.978E-04 0.145E-03 0.429E-04
0.117E+02 -.505E+02 -.262E+02 -.133E+02 0.530E+02 0.265E+02 0.169E+01 -.254E+01 -.259E+00 0.834E-04 -.128E-03 -.712E-04
0.235E+01 0.147E+02 -.515E+02 -.336E+01 -.169E+02 0.535E+02 0.104E+01 0.219E+01 -.194E+01 0.369E-04 0.563E-04 -.110E-03
0.259E+02 -.315E+02 0.120E+01 -.290E+02 0.314E+02 -.953E+00 0.300E+01 0.274E-01 -.233E+00 0.156E-03 -.679E-04 -.239E-04
-.227E+02 -.637E+02 0.643E+00 0.237E+02 0.665E+02 -.953E-01 -.103E+01 -.285E+01 -.536E+00 -.535E-06 -.215E-03 0.196E-06
0.203E+02 0.343E+02 0.650E+02 -.238E+02 -.397E+02 -.682E+02 0.352E+01 0.539E+01 0.318E+01 0.733E-04 0.152E-03 0.152E-03
-.889E+02 -.240E+02 0.528E+02 0.956E+02 0.245E+02 -.554E+02 -.670E+01 -.569E+00 0.258E+01 -.259E-03 -.489E-04 0.173E-03
-.778E+02 0.418E+02 -.380E+02 0.823E+02 -.470E+02 0.400E+02 -.451E+01 0.521E+01 -.201E+01 -.314E-03 0.240E-03 -.141E-03
-.668E+02 -.724E+02 0.136E+02 0.704E+02 0.780E+02 -.163E+02 -.357E+01 -.556E+01 0.277E+01 -.278E-03 -.326E-03 0.108E-03
-----------------------------------------------------------------------------------------------
-.431E+02 0.226E+02 0.913E+02 -.142E-13 -.711E-13 -.817E-13 0.430E+02 -.226E+02 -.913E+02 0.894E-02 0.461E-02 0.129E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.53350 11.10192 6.32829 -0.024025 -0.012263 0.012744
10.91131 8.92214 8.52518 -0.011391 0.002817 0.000603
13.66286 10.79206 6.17139 -0.018379 0.003161 0.005136
17.72575 6.55178 4.64983 -0.005898 -0.009159 -0.006945
15.80493 7.39709 6.95399 -0.010392 -0.005965 -0.005853
15.42024 4.55769 4.02634 -0.001497 -0.007627 0.002326
9.96049 10.44133 7.99444 0.064860 0.014797 -0.004023
12.18951 11.94406 6.26581 0.033124 0.004777 -0.012236
6.80375 10.11317 8.33461 0.047749 0.032078 -0.022782
5.13395 8.45335 10.18316 0.001566 -0.016486 0.023244
6.68311 7.13986 7.84599 0.012369 -0.029797 0.005046
17.58208 7.22161 6.40436 0.022522 0.055703 -0.004373
17.24713 4.77001 4.38067 0.006700 0.017944 0.007271
19.57402 9.61991 6.91062 -0.019114 0.038089 -0.065049
19.30233 11.79536 8.97306 -0.265257 -0.110842 -0.180176
18.39021 12.31563 6.13090 0.069718 -0.029845 -0.314367
10.05962 11.64698 9.12313 -0.009716 -0.013177 0.002948
8.37536 10.00192 7.87498 -0.104030 -0.020802 0.009774
12.23861 12.83250 7.69183 -0.014727 -0.003010 0.003315
12.20012 12.96199 4.94873 -0.012197 0.001159 0.008052
18.44110 6.24139 7.42473 0.004621 -0.014602 0.011154
18.26205 8.72407 6.47954 -0.022176 -0.060140 0.006344
17.70549 3.99704 5.79507 -0.005768 0.003376 -0.004655
18.13880 4.03024 3.18283 0.001032 0.004274 -0.018699
6.21525 8.53989 8.80577 -0.004583 -0.013002 -0.000196
6.71979 7.38645 6.14248 -0.005632 0.005624 -0.017765
3.70873 9.41925 10.07602 -0.011189 0.005496 -0.006236
19.10731 11.24195 7.31102 0.092507 -0.008120 0.264709
18.72353 11.93305 4.47816 -0.108253 0.056687 0.211440
20.88477 12.18915 9.51267 0.214388 0.051415 0.036086
10.51971 10.29303 5.57789 0.001989 0.003402 0.002372
9.78526 11.84494 5.99840 -0.001586 -0.001265 -0.001826
10.77288 12.28976 8.92736 0.008714 0.005147 -0.004646
10.81143 8.10233 7.79768 0.000092 -0.003367 0.000321
10.53086 8.56115 9.49267 0.001465 -0.003783 0.003094
11.98253 9.14184 8.64952 0.001451 0.001260 -0.000413
14.61597 11.34501 6.15986 0.005091 0.004196 0.000241
13.61976 10.18024 5.25686 0.001476 0.001075 -0.000008
13.69150 10.10875 7.03298 0.001526 0.000783 -0.000381
12.99591 13.41862 7.84632 0.005599 0.007938 -0.000777
13.05032 13.13798 4.51711 0.005070 -0.001755 -0.001945
6.63102 11.02713 9.50440 0.000077 -0.004461 -0.003395
6.03893 10.64517 7.16867 0.002020 -0.002598 0.001438
4.74734 7.01862 10.30554 0.004835 0.012646 -0.000278
5.82512 8.93952 11.41205 0.003467 0.004879 -0.005437
8.06103 6.70565 8.22029 -0.008389 0.006014 -0.002625
5.68921 6.07113 8.15091 0.002272 0.008081 -0.002269
7.51267 7.86685 5.72340 -0.000428 -0.002540 -0.001660
5.86555 7.60018 5.63248 -0.000929 0.000656 -0.000284
3.70296 10.37107 10.43241 0.001445 0.005495 0.001156
3.02862 9.30059 9.32928 0.001169 -0.000235 0.003149
17.14314 7.18690 3.96039 0.002191 0.002454 0.002011
18.78553 6.65437 4.35579 0.001014 0.002037 0.001952
18.39466 5.29875 7.16245 0.002418 -0.002761 -0.000980
15.23111 8.05649 6.28540 0.004274 0.000071 0.000841
15.76818 7.82643 7.96658 -0.000065 0.002388 0.004653
15.30108 6.41874 6.98947 0.001030 0.006611 -0.002259
15.14006 3.49550 3.95663 0.005091 -0.000252 0.002174
15.14306 5.04119 3.07591 -0.003541 -0.001413 -0.000060
14.80746 5.01605 4.81737 0.004335 -0.005608 0.001222
17.78556 3.03025 5.76133 0.008791 -0.003355 -0.002606
17.74237 3.94966 2.30175 0.006786 0.003339 0.011258
20.23382 9.04439 8.11891 0.011446 -0.002872 0.024526
20.52542 9.61216 5.75967 -0.002627 -0.006029 0.012109
18.47754 13.03816 9.07180 0.021652 -0.012274 0.004336
18.81198 10.73457 9.89992 0.021052 0.023433 -0.015980
16.90053 12.29724 6.24549 -0.046564 0.011884 0.011373
18.90037 13.69079 6.40291 0.002904 0.018141 0.011926
18.23349 11.15913 4.03610 0.004033 -0.009342 -0.003468
19.67319 12.00067 4.12189 0.039210 -0.009217 -0.018279
21.52730 11.44701 9.78293 -0.018052 0.012223 0.004100
21.39488 12.97169 9.10692 -0.018735 -0.013588 0.018487
-----------------------------------------------------------------------------------
total drift: -0.004115 -0.031896 0.017571
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5422601227 eV
energy without entropy= -383.5938618867 energy(sigma->0) = -383.55946071
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.492 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.192
7 0.667 0.960 0.335 1.961
8 0.672 0.959 0.317 1.948
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.680 0.981 0.235 1.896
12 0.667 0.959 0.334 1.960
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.981 0.237 1.897
16 0.679 0.978 0.238 1.895
17 1.244 2.948 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.245 2.943 0.011 4.199
21 1.245 2.947 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.189 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 2.198 0.006 3.178
29 0.962 2.236 0.014 3.212
30 0.965 2.235 0.014 3.213
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 0.155 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 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.04 91.90
total amount of memory used by VASP MPI-rank0 1508467. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. 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): 299.933
User time (sec): 295.342
System time (sec): 4.591
Elapsed time (sec): 300.296
Maximum memory used (kb): 2892160.
Average memory used (kb): N/A
Minor page faults: 249540
Major page faults: 0
Voluntary context switches: 5261