iterations/neb0_image03_iter17_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:27:38
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.353 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 36 1.10 34 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 1.74
15 0.642 0.595 0.598- 66 1.49 65 1.49 30 1.72 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 1.74 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 1.02 71 1.02 15 1.72
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 0.659- 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 0.275- 29 1.02
71 0.716 0.577 0.652- 30 1.02
72 0.711 0.653 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)
0.352975170 0.550243520 0.422165300
0.365557110 0.441262910 0.568646160
0.457237610 0.534873020 0.411684750
0.589012890 0.332410330 0.309713570
0.525010250 0.374569650 0.463336960
0.512156930 0.232707930 0.268169660
0.333914120 0.517232560 0.533243170
0.408170780 0.592457950 0.417943010
0.228666480 0.500860170 0.555887920
0.172986170 0.417845810 0.679122820
0.224607340 0.352150530 0.523340060
0.584248220 0.365902730 0.426732740
0.573040040 0.243329110 0.291741340
0.650615120 0.485774260 0.460386410
0.641512380 0.594543650 0.597776440
0.611173610 0.620546090 0.408355220
0.337174470 0.577507340 0.608495950
0.281011230 0.495320490 0.525245860
0.409820970 0.636739650 0.513124050
0.408494910 0.643405220 0.330200880
0.612921780 0.316883030 0.494733300
0.606863260 0.441011890 0.431688240
0.588232870 0.204694710 0.386061400
0.602731110 0.206266030 0.211883680
0.209038860 0.422147430 0.587314340
0.225822670 0.364617920 0.409770110
0.125475010 0.466181330 0.672009390
0.635077510 0.566857900 0.487362470
0.622265000 0.601307040 0.298685480
0.694379300 0.614370500 0.634163680
0.352525130 0.509806970 0.372137540
0.328011200 0.587362850 0.400172060
0.360951460 0.609665600 0.595416080
0.362225880 0.400266230 0.520141890
0.352888160 0.423194460 0.633151030
0.401269200 0.452239410 0.576906380
0.489037380 0.562454430 0.410969050
0.455811460 0.504238450 0.350757190
0.458167840 0.500726310 0.469117840
0.435036350 0.666135870 0.523366580
0.436859370 0.652090220 0.301400730
0.222900890 0.546521420 0.633891060
0.203167130 0.527428220 0.478176250
0.160113350 0.346135680 0.687320950
0.196030880 0.442164420 0.761028200
0.270526920 0.330447480 0.548241270
0.191481860 0.298725110 0.543662640
0.252287590 0.388524420 0.381796080
0.197349350 0.375209220 0.375746510
0.125294320 0.513786550 0.695758500
0.102809770 0.460198350 0.622248100
0.569597710 0.364179420 0.263764450
0.624336250 0.337555010 0.290125590
0.611317280 0.269768930 0.477219470
0.505937790 0.407531720 0.418727800
0.523754400 0.396119690 0.530818540
0.508193700 0.325685670 0.465691870
0.502853290 0.179586740 0.263543970
0.502893520 0.256863110 0.204809050
0.491747040 0.255590840 0.320941550
0.591049200 0.156377090 0.383791620
0.589565840 0.202322390 0.153129230
0.672632150 0.457065230 0.541022700
0.682321510 0.485438610 0.383689480
0.614064500 0.656642000 0.604376930
0.625214720 0.541581210 0.659441960
0.561415870 0.619784260 0.416049530
0.628171420 0.689395550 0.426435590
0.605899030 0.562872890 0.268737020
0.653885580 0.604840320 0.274505140
0.715735990 0.577156660 0.651941710
0.711306500 0.653426630 0.606932760
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)
0.35297517 0.55024352 0.42216530
0.36555711 0.44126291 0.56864616
0.45723761 0.53487302 0.41168475
0.58901289 0.33241033 0.30971357
0.52501025 0.37456965 0.46333696
0.51215693 0.23270793 0.26816966
0.33391412 0.51723256 0.53324317
0.40817078 0.59245795 0.41794301
0.22866648 0.50086017 0.55588792
0.17298617 0.41784581 0.67912282
0.22460734 0.35215053 0.52334006
0.58424822 0.36590273 0.42673274
0.57304004 0.24332911 0.29174134
0.65061512 0.48577426 0.46038641
0.64151238 0.59454365 0.59777644
0.61117361 0.62054609 0.40835522
0.33717447 0.57750734 0.60849595
0.28101123 0.49532049 0.52524586
0.40982097 0.63673965 0.51312405
0.40849491 0.64340522 0.33020088
0.61292178 0.31688303 0.49473330
0.60686326 0.44101189 0.43168824
0.58823287 0.20469471 0.38606140
0.60273111 0.20626603 0.21188368
0.20903886 0.42214743 0.58731434
0.22582267 0.36461792 0.40977011
0.12547501 0.46618133 0.67200939
0.63507751 0.56685790 0.48736247
0.62226500 0.60130704 0.29868548
0.69437930 0.61437050 0.63416368
0.35252513 0.50980697 0.37213754
0.32801120 0.58736285 0.40017206
0.36095146 0.60966560 0.59541608
0.36222588 0.40026623 0.52014189
0.35288816 0.42319446 0.63315103
0.40126920 0.45223941 0.57690638
0.48903738 0.56245443 0.41096905
0.45581146 0.50423845 0.35075719
0.45816784 0.50072631 0.46911784
0.43503635 0.66613587 0.52336658
0.43685937 0.65209022 0.30140073
0.22290089 0.54652142 0.63389106
0.20316713 0.52742822 0.47817625
0.16011335 0.34613568 0.68732095
0.19603088 0.44216442 0.76102820
0.27052692 0.33044748 0.54824127
0.19148186 0.29872511 0.54366264
0.25228759 0.38852442 0.38179608
0.19734935 0.37520922 0.37574651
0.12529432 0.51378655 0.69575850
0.10280977 0.46019835 0.62224810
0.56959771 0.36417942 0.26376445
0.62433625 0.33755501 0.29012559
0.61131728 0.26976893 0.47721947
0.50593779 0.40753172 0.41872780
0.52375440 0.39611969 0.53081854
0.50819370 0.32568567 0.46569187
0.50285329 0.17958674 0.26354397
0.50289352 0.25686311 0.20480905
0.49174704 0.25559084 0.32094155
0.59104920 0.15637709 0.38379162
0.58956584 0.20232239 0.15312923
0.67263215 0.45706523 0.54102270
0.68232151 0.48543861 0.38368948
0.61406450 0.65664200 0.60437693
0.62521472 0.54158121 0.65944196
0.56141587 0.61978426 0.41604953
0.62817142 0.68939555 0.42643559
0.60589903 0.56287289 0.26873702
0.65388558 0.60484032 0.27450514
0.71573599 0.57715666 0.65194171
0.71130650 0.65342663 0.60693276
position of ions in cartesian coordinates (Angst):
10.58925510 11.00487040 6.33247950
10.96671330 8.82525820 8.52969240
13.71712830 10.69746040 6.17527125
17.67038670 6.64820660 4.64570355
15.75030750 7.49139300 6.95005440
15.36470790 4.65415860 4.02254490
10.01742360 10.34465120 7.99864755
12.24512340 11.84915900 6.26914515
6.85999440 10.01720340 8.33831880
5.18958510 8.35691620 10.18684230
6.73822020 7.04301060 7.85010090
17.52744660 7.31805460 6.40099110
17.19120120 4.86658220 4.37612010
19.51845360 9.71548520 6.90579615
19.24537140 11.89087300 8.96664660
18.33520830 12.41092180 6.12532830
10.11523410 11.55014680 9.12743925
8.43033690 9.90640980 7.87868790
12.29462910 12.73479300 7.69686075
12.25484730 12.86810440 4.95301320
18.38765340 6.33766060 7.42099950
18.20589780 8.82023780 6.47532360
17.64698610 4.09389420 5.79092100
18.08193330 4.12532060 3.17825520
6.27116580 8.44294860 8.80971510
6.77468010 7.29235840 6.14655165
3.76425030 9.32362660 10.08014085
19.05232530 11.33715800 7.31043705
18.66795000 12.02614080 4.48028220
20.83137900 12.28741000 9.51245520
10.57575390 10.19613940 5.58206310
9.84033600 11.74725700 6.00258090
10.82854380 12.19331200 8.93124120
10.86677640 8.00532460 7.80212835
10.58664480 8.46388920 9.49726545
12.03807600 9.04478820 8.65359570
14.67112140 11.24908860 6.16453575
13.67434380 10.08476900 5.26135785
13.74503520 10.01452620 7.03676760
13.05109050 13.32271740 7.85049870
13.10578110 13.04180440 4.52101095
6.68702670 10.93042840 9.50836590
6.09501390 10.54856440 7.17264375
4.80340050 6.92271360 10.30981425
5.88092640 8.84328840 11.41542300
8.11580760 6.60894960 8.22361905
5.74445580 5.97450220 8.15493960
7.56862770 7.77048840 5.72694120
5.92048050 7.50418440 5.63619765
3.75882960 10.27573100 10.43637750
3.08429310 9.20396700 9.33372150
17.08793130 7.28358840 3.95646675
18.73008750 6.75110020 4.35188385
18.33951840 5.39537860 7.15829205
15.17813370 8.15063440 6.28091700
15.71263200 7.92239380 7.96227810
15.24581100 6.51371340 6.98537805
15.08559870 3.59173480 3.95315955
15.08680560 5.13726220 3.07213575
14.75241120 5.11181680 4.81412325
17.73147600 3.12754180 5.75687430
17.68697520 4.04644780 2.29693845
20.17896450 9.14130460 8.11534050
20.46964530 9.70877220 5.75534220
18.42193500 13.13284000 9.06565395
18.75644160 10.83162420 9.89162940
16.84247610 12.39568520 6.24074295
18.84514260 13.78791100 6.39653385
18.17697090 11.25745780 4.03105530
19.61656740 12.09680640 4.11757710
21.47207970 11.54313320 9.77912565
21.33919500 13.06853260 9.10399140
--------------------------------------------------------------------------------------------------------
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 1508471. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. 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 4258 (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) : 0.1618524E+04 (-0.4227561E+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 = 14650.01817164
-Hartree energ DENC = -20168.32121920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68917616
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02709714
eigenvalues EBANDS = -932.68508204
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.52390160 eV
energy without entropy = 1618.55099874 energy(sigma->0) = 1618.53293398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320890E+04 (-0.1243634E+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 = 14650.01817164
-Hartree energ DENC = -20168.32121920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68917616
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05065742
eigenvalues EBANDS = -2253.65310316
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.63363504 eV
energy without entropy = 297.58297762 energy(sigma->0) = 297.61674923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6549928E+03 (-0.6513864E+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 = 14650.01817164
-Hartree energ DENC = -20168.32121920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68917616
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01750027
eigenvalues EBANDS = -2908.61279542
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.35921438 eV
energy without entropy = -357.37671464 energy(sigma->0) = -357.36504780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7606777E+02 (-0.7574911E+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 = 14650.01817164
-Hartree energ DENC = -20168.32121920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68917616
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03026520
eigenvalues EBANDS = -2984.69333054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.42698455 eV
energy without entropy = -433.45724976 energy(sigma->0) = -433.43707295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1739139E+01 (-0.1736934E+01)
number of electron 183.9999962 magnetization
augmentation part 8.2981681 magnetization
Broyden mixing:
rms(total) = 0.42685E+01 rms(broyden)= 0.42659E+01
rms(prec ) = 0.44289E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.01817164
-Hartree energ DENC = -20168.32121920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68917616
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03048412
eigenvalues EBANDS = -2986.43268856
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.16612366 eV
energy without entropy = -435.19660778 energy(sigma->0) = -435.17628503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606850E+02 (-0.1514484E+02)
number of electron 183.9999962 magnetization
augmentation part 6.3941481 magnetization
Broyden mixing:
rms(total) = 0.20835E+01 rms(broyden)= 0.20827E+01
rms(prec ) = 0.21213E+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 = 14650.01817164
-Hartree energ DENC = -20595.46437820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.05786037
PAW double counting = 10129.03058064 -9983.55094324
entropy T*S EENTRO = 0.04237463
eigenvalues EBANDS = -2533.47299804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09762661 eV
energy without entropy = -389.14000124 energy(sigma->0) = -389.11175149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3499026E+01 (-0.1232088E+01)
number of electron 183.9999962 magnetization
augmentation part 6.1023638 magnetization
Broyden mixing:
rms(total) = 0.10435E+01 rms(broyden)= 0.10433E+01
rms(prec ) = 0.10687E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2879
1.2879 1.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.01817164
-Hartree energ DENC = -20734.86690953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.23379606
PAW double counting = 15026.49083160 -14881.72462022
entropy T*S EENTRO = 0.04319731
eigenvalues EBANDS = -2398.03477275
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59860030 eV
energy without entropy = -385.64179761 energy(sigma->0) = -385.61299940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1446768E+01 (-0.2521204E+00)
number of electron 183.9999962 magnetization
augmentation part 6.1984446 magnetization
Broyden mixing:
rms(total) = 0.43005E+00 rms(broyden)= 0.42998E+00
rms(prec ) = 0.44851E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
2.2643 1.0730 1.0730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.01817164
-Hartree energ DENC = -20805.83122103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24859263
PAW double counting = 17262.56019811 -17118.00632494
entropy T*S EENTRO = 0.02650620
eigenvalues EBANDS = -2329.40946016
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15183195 eV
energy without entropy = -384.17833815 energy(sigma->0) = -384.16066735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5725765E+00 (-0.6159370E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1691461 magnetization
Broyden mixing:
rms(total) = 0.96853E-01 rms(broyden)= 0.96779E-01
rms(prec ) = 0.11649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3957
2.2792 1.0307 1.0307 1.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.01817164
-Hartree energ DENC = -20885.87276840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.41881198
PAW double counting = 18932.37979407 -18788.12746681
entropy T*S EENTRO = 0.03519526
eigenvalues EBANDS = -2252.67269876
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57925542 eV
energy without entropy = -383.61445068 energy(sigma->0) = -383.59098717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5877978E-01 (-0.1484449E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1553751 magnetization
Broyden mixing:
rms(total) = 0.72202E-01 rms(broyden)= 0.72160E-01
rms(prec ) = 0.87109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3362
2.2358 1.3741 0.9144 1.0784 1.0784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.01817164
-Hartree energ DENC = -20907.93257056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.03869472
PAW double counting = 19011.17232021 -18866.87292681
entropy T*S EENTRO = 0.04255550
eigenvalues EBANDS = -2231.22842592
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52047563 eV
energy without entropy = -383.56303113 energy(sigma->0) = -383.53466080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1884579E-01 (-0.3235889E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1561141 magnetization
Broyden mixing:
rms(total) = 0.47807E-01 rms(broyden)= 0.47773E-01
rms(prec ) = 0.63654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3974
2.2154 2.2154 1.1081 1.1081 0.8687 0.8687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.01817164
-Hartree energ DENC = -20920.27388298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25272069
PAW double counting = 18995.62695419 -18851.26615648
entropy T*S EENTRO = 0.04195742
eigenvalues EBANDS = -2219.14309992
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50162985 eV
energy without entropy = -383.54358726 energy(sigma->0) = -383.51561565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1497296E-01 (-0.8962513E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1556614 magnetization
Broyden mixing:
rms(total) = 0.61420E-01 rms(broyden)= 0.61174E-01
rms(prec ) = 0.71812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2879
2.2446 2.2446 1.1400 1.1400 0.9494 0.9494 0.3471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.01817164
-Hartree energ DENC = -20939.87416035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62203261
PAW double counting = 18984.57548042 -18840.15245858
entropy T*S EENTRO = 0.04268946
eigenvalues EBANDS = -2199.96011768
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48665689 eV
energy without entropy = -383.52934635 energy(sigma->0) = -383.50088671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.7156634E-02 (-0.5304164E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1531641 magnetization
Broyden mixing:
rms(total) = 0.24865E-01 rms(broyden)= 0.24638E-01
rms(prec ) = 0.35727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2942
2.5944 2.5944 1.0656 1.0656 0.9669 0.9669 0.7239 0.3754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.01817164
-Hartree energ DENC = -20946.15464102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75010295
PAW double counting = 18992.06168362 -18847.63324904
entropy T*S EENTRO = 0.04189025
eigenvalues EBANDS = -2193.80516426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47950026 eV
energy without entropy = -383.52139050 energy(sigma->0) = -383.49346367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3118512E-02 (-0.2875246E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1508711 magnetization
Broyden mixing:
rms(total) = 0.39172E-01 rms(broyden)= 0.39047E-01
rms(prec ) = 0.46490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2521
2.9292 2.5912 1.0580 1.0580 1.0643 1.0643 0.8483 0.3749 0.2808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.01817164
-Hartree energ DENC = -20957.20417551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91583710
PAW double counting = 18969.52632350 -18825.07187791
entropy T*S EENTRO = 0.03983349
eigenvalues EBANDS = -2182.94843667
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48261877 eV
energy without entropy = -383.52245226 energy(sigma->0) = -383.49589660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1217239E-02 (-0.6602828E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1501113 magnetization
Broyden mixing:
rms(total) = 0.20252E-01 rms(broyden)= 0.20178E-01
rms(prec ) = 0.26288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2748
3.2295 2.5125 1.3049 1.3049 0.9913 0.9913 0.8870 0.8870 0.3200 0.3200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.01817164
-Hartree energ DENC = -20963.42089772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00130952
PAW double counting = 18958.14932691 -18813.68556970
entropy T*S EENTRO = 0.04021933
eigenvalues EBANDS = -2176.82810157
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48383601 eV
energy without entropy = -383.52405534 energy(sigma->0) = -383.49724245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1187638E-01 (-0.6917364E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1490282 magnetization
Broyden mixing:
rms(total) = 0.11364E-01 rms(broyden)= 0.11284E-01
rms(prec ) = 0.16144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3876
3.9700 2.5166 2.0329 1.2706 1.0203 1.0203 1.0022 0.8992 0.8992 0.3163
0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.01817164
-Hartree energ DENC = -20971.41651517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07961786
PAW double counting = 18946.22692969 -18801.76098755
entropy T*S EENTRO = 0.03956096
eigenvalues EBANDS = -2168.92419542
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49571239 eV
energy without entropy = -383.53527335 energy(sigma->0) = -383.50889938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1362721E-01 (-0.3792964E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1492352 magnetization
Broyden mixing:
rms(total) = 0.11063E-01 rms(broyden)= 0.11021E-01
rms(prec ) = 0.13158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4344
4.5572 2.4208 2.3366 1.1817 1.1817 1.1947 1.1408 0.8620 0.8620 0.8430
0.3160 0.3160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.01817164
-Hartree energ DENC = -20979.62397213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13519640
PAW double counting = 18931.59685371 -18787.12727496
entropy T*S EENTRO = 0.03991784
eigenvalues EBANDS = -2160.78993769
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50933960 eV
energy without entropy = -383.54925744 energy(sigma->0) = -383.52264554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.9155769E-02 (-0.1661045E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1496228 magnetization
Broyden mixing:
rms(total) = 0.55353E-02 rms(broyden)= 0.55233E-02
rms(prec ) = 0.69671E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
5.0247 2.4628 2.4628 1.3992 1.3992 0.8896 0.8896 1.0512 1.0512 0.9872
0.8509 0.3160 0.3160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.01817164
-Hartree energ DENC = -20983.05552696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14651685
PAW double counting = 18931.72483235 -18787.25337534
entropy T*S EENTRO = 0.03941073
eigenvalues EBANDS = -2157.38023024
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51849536 eV
energy without entropy = -383.55790610 energy(sigma->0) = -383.53163228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6751572E-02 (-0.4038091E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1490309 magnetization
Broyden mixing:
rms(total) = 0.30408E-02 rms(broyden)= 0.30353E-02
rms(prec ) = 0.41901E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5628
6.0604 2.7775 2.4632 1.5994 1.5994 1.1752 1.0527 1.0527 0.8921 0.8921
0.8414 0.8414 0.3160 0.3160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.01817164
-Hartree energ DENC = -20984.76239778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15120611
PAW double counting = 18937.34966570 -18792.87831740
entropy T*S EENTRO = 0.03949156
eigenvalues EBANDS = -2155.68477236
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52524694 eV
energy without entropy = -383.56473850 energy(sigma->0) = -383.53841079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5913882E-02 (-0.2744567E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1488635 magnetization
Broyden mixing:
rms(total) = 0.19775E-02 rms(broyden)= 0.19740E-02
rms(prec ) = 0.26933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6473
7.0058 3.2827 2.3721 1.8167 1.3970 1.1093 1.1093 1.1968 1.1968 0.8952
0.8952 0.9989 0.8021 0.3160 0.3160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.01817164
-Hartree energ DENC = -20986.09004062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14690759
PAW double counting = 18940.61260827 -18796.13997337
entropy T*S EENTRO = 0.03944073
eigenvalues EBANDS = -2154.35998066
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53116082 eV
energy without entropy = -383.57060155 energy(sigma->0) = -383.54430773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4598954E-02 (-0.2478730E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1488512 magnetization
Broyden mixing:
rms(total) = 0.15557E-02 rms(broyden)= 0.15531E-02
rms(prec ) = 0.19208E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6759
7.2874 3.5331 2.2462 2.2462 1.5759 1.5759 1.0586 1.0586 0.8788 0.8788
1.0636 1.0636 0.8856 0.8295 0.3160 0.3160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.01817164
-Hartree energ DENC = -20986.65206724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13875424
PAW double counting = 18942.14244882 -18797.66927864
entropy T*S EENTRO = 0.03932864
eigenvalues EBANDS = -2153.79482283
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53575977 eV
energy without entropy = -383.57508841 energy(sigma->0) = -383.54886932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2135808E-02 (-0.1114571E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1488792 magnetization
Broyden mixing:
rms(total) = 0.10241E-02 rms(broyden)= 0.10217E-02
rms(prec ) = 0.12419E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7259
7.7216 3.9436 2.3650 2.3650 1.6511 1.6347 1.1610 1.1610 1.0952 1.0952
0.8873 0.8873 1.0116 0.9143 0.8150 0.3160 0.3160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.01817164
-Hartree energ DENC = -20986.75886446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13448513
PAW double counting = 18941.74993246 -18797.27643825
entropy T*S EENTRO = 0.03939143
eigenvalues EBANDS = -2153.68627912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53789558 eV
energy without entropy = -383.57728701 energy(sigma->0) = -383.55102606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1147915E-02 (-0.5701794E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1488463 magnetization
Broyden mixing:
rms(total) = 0.52982E-03 rms(broyden)= 0.52930E-03
rms(prec ) = 0.67226E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7709
8.1048 4.6063 2.5873 2.5873 1.6285 1.6285 1.1445 1.1445 0.8855 0.8855
1.0481 1.0481 1.0805 1.0805 0.9681 0.8165 0.3160 0.3160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.01817164
-Hartree energ DENC = -20986.81431826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13219051
PAW double counting = 18942.12697890 -18797.65347952
entropy T*S EENTRO = 0.03939279
eigenvalues EBANDS = -2153.62968515
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53904350 eV
energy without entropy = -383.57843628 energy(sigma->0) = -383.55217442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.5214407E-03 (-0.2517584E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1488243 magnetization
Broyden mixing:
rms(total) = 0.50928E-03 rms(broyden)= 0.50890E-03
rms(prec ) = 0.57792E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7755
8.4193 4.8755 2.6411 2.6411 1.7354 1.7354 1.1091 1.1091 1.1600 1.1600
1.0585 1.0585 0.8849 0.8849 0.9859 0.8224 0.8224 0.3160 0.3160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.01817164
-Hartree energ DENC = -20986.83017293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13170506
PAW double counting = 18942.25825271 -18797.78471203
entropy T*S EENTRO = 0.03937840
eigenvalues EBANDS = -2153.61389338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53956494 eV
energy without entropy = -383.57894334 energy(sigma->0) = -383.55269107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1539662E-03 (-0.4274029E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1488160 magnetization
Broyden mixing:
rms(total) = 0.30760E-03 rms(broyden)= 0.30742E-03
rms(prec ) = 0.37242E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7950
8.5419 5.1458 2.7519 2.6219 1.8817 1.8817 1.1869 1.1869 1.0936 1.0936
1.1545 1.1545 1.1574 0.8822 0.8822 0.9164 0.9164 0.8179 0.3160 0.3160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.01817164
-Hartree energ DENC = -20986.83392545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13139234
PAW double counting = 18941.95800732 -18797.48452537
entropy T*S EENTRO = 0.03937066
eigenvalues EBANDS = -2153.60991564
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53971890 eV
energy without entropy = -383.57908957 energy(sigma->0) = -383.55284246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1621140E-03 (-0.6253495E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1488094 magnetization
Broyden mixing:
rms(total) = 0.18878E-03 rms(broyden)= 0.18845E-03
rms(prec ) = 0.23496E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8063
8.6823 5.5130 2.9985 2.5149 1.9035 1.9035 1.1807 1.1807 1.3915 1.0817
1.0817 1.1781 1.1781 0.8832 0.8832 1.0576 0.9307 0.9307 0.8270 0.3160
0.3160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.01817164
-Hartree energ DENC = -20986.83542407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13136435
PAW double counting = 18941.59095263 -18797.11760132
entropy T*S EENTRO = 0.03936517
eigenvalues EBANDS = -2153.60841502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53988102 eV
energy without entropy = -383.57924619 energy(sigma->0) = -383.55300274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.7609479E-04 (-0.2347032E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1488019 magnetization
Broyden mixing:
rms(total) = 0.12898E-03 rms(broyden)= 0.12868E-03
rms(prec ) = 0.15815E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8317
8.7646 5.7165 3.3286 2.3169 2.3169 1.7824 1.2581 1.2581 1.5804 1.2254
1.2254 1.3304 1.0859 1.0859 0.8832 0.8832 0.9385 0.9385 0.9247 0.8227
0.3160 0.3160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.01817164
-Hartree energ DENC = -20986.83855039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13148579
PAW double counting = 18941.55989417 -18797.08660192
entropy T*S EENTRO = 0.03937091
eigenvalues EBANDS = -2153.60543291
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53995711 eV
energy without entropy = -383.57932802 energy(sigma->0) = -383.55308075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.5067204E-04 (-0.1996938E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1487981 magnetization
Broyden mixing:
rms(total) = 0.70546E-04 rms(broyden)= 0.70440E-04
rms(prec ) = 0.89280E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8892
8.9206 6.1195 3.9834 2.5701 2.5701 2.0255 1.6047 1.6047 1.2272 1.2272
1.1128 1.1128 1.1266 1.1266 0.8835 0.8835 1.1196 0.9270 0.9270 0.9248
0.8235 0.3160 0.3160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.01817164
-Hartree energ DENC = -20986.84000314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13158536
PAW double counting = 18941.60216656 -18797.12886630
entropy T*S EENTRO = 0.03936974
eigenvalues EBANDS = -2153.60413723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54000778 eV
energy without entropy = -383.57937753 energy(sigma->0) = -383.55313103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2387774E-04 (-0.1102296E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1488057 magnetization
Broyden mixing:
rms(total) = 0.65228E-04 rms(broyden)= 0.65202E-04
rms(prec ) = 0.73192E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8901
8.9547 6.3795 4.2420 2.6286 2.6286 1.9113 1.9113 1.2631 1.2631 0.3160
0.3160 1.3831 1.3831 1.1804 1.1804 0.8831 0.8831 1.0713 1.0713 0.9092
0.9092 0.9666 0.8280 0.9002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.01817164
-Hartree energ DENC = -20986.83700296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13145173
PAW double counting = 18941.55498379 -18797.08165854
entropy T*S EENTRO = 0.03936771
eigenvalues EBANDS = -2153.60705062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54003166 eV
energy without entropy = -383.57939937 energy(sigma->0) = -383.55315423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6065868E-05 (-0.3754653E-07)
number of electron 183.9999962 magnetization
augmentation part 6.1488057 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.01817164
-Hartree energ DENC = -20986.83544381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13146479
PAW double counting = 18941.54377843 -18797.07044702
entropy T*S EENTRO = 0.03936596
eigenvalues EBANDS = -2153.60863331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54003773 eV
energy without entropy = -383.57940369 energy(sigma->0) = -383.55315971
--------------------------------------------------------------------------------------------------------
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 -57.6011 2 -57.5240 3 -57.9128 4 -57.7079 5 -57.6283
6 -58.0355 7 -93.1686 8 -93.4706 9 -93.2798 10 -92.9943
11 -92.9493 12 -93.2492 13 -93.6041 14 -93.2892 15 -93.0255
16 -93.1661 17 -79.4742 18 -79.9087 19 -80.4057 20 -80.1608
21 -79.5682 22 -79.9267 23 -80.5186 24 -80.2981 25 -72.1591
26 -72.3429 27 -72.4838 28 -72.1479 29 -72.6453 30 -72.3822
31 -41.7061 32 -41.6246 33 -43.5276 34 -41.3350 35 -41.2821
36 -41.3669 37 -41.7092 38 -41.7430 39 -41.6836 40 -44.7552
41 -44.5826 42 -40.0383 43 -39.9380 44 -39.9994 45 -39.9908
46 -39.9056 47 -39.9841 48 -43.0548 49 -43.0728 50 -43.1787
51 -43.1973 52 -41.8344 53 -41.7381 54 -43.6457 55 -41.4622
56 -41.4043 57 -41.4737 58 -41.8202 59 -41.8724 60 -41.8049
61 -44.8310 62 -44.7350 63 -40.0642 64 -40.0135 65 -40.0954
66 -40.0691 67 -40.1222 68 -40.1447 69 -43.3506 70 -43.3197
71 -43.1057 72 -43.1225
E-fermi : -5.3332 XC(G=0): -1.0406 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0800 2.00000
2 -24.9174 2.00000
3 -24.5166 2.00000
4 -24.4125 2.00000
5 -24.2668 2.00000
6 -24.2033 2.00000
7 -23.7399 2.00000
8 -23.6785 2.00000
9 -20.8305 2.00000
10 -20.6699 2.00000
11 -20.5421 2.00000
12 -20.4853 2.00000
13 -19.7953 2.00000
14 -19.7203 2.00000
15 -17.3334 2.00000
16 -17.2205 2.00000
17 -16.8416 2.00000
18 -16.7338 2.00000
19 -16.4402 2.00000
20 -16.3452 2.00000
21 -13.7495 2.00000
22 -13.7299 2.00000
23 -13.4687 2.00000
24 -13.3299 2.00000
25 -13.0145 2.00000
26 -12.9609 2.00000
27 -12.5515 2.00000
28 -12.4142 2.00000
29 -12.4119 2.00000
30 -12.3257 2.00000
31 -11.8296 2.00000
32 -11.7508 2.00000
33 -11.7269 2.00000
34 -11.5986 2.00000
35 -11.5205 2.00000
36 -11.4683 2.00000
37 -10.7250 2.00000
38 -10.6272 2.00000
39 -10.3230 2.00000
40 -10.2268 2.00000
41 -10.0451 2.00000
42 -9.9844 2.00000
43 -9.8881 2.00000
44 -9.8085 2.00000
45 -9.8025 2.00000
46 -9.7780 2.00000
47 -9.7113 2.00000
48 -9.6319 2.00000
49 -9.5553 2.00000
50 -9.5014 2.00000
51 -9.3729 2.00000
52 -9.3347 2.00000
53 -9.2786 2.00000
54 -9.1773 2.00000
55 -9.1678 2.00000
56 -9.1037 2.00000
57 -8.8469 2.00000
58 -8.8043 2.00000
59 -8.7543 2.00000
60 -8.7054 2.00000
61 -8.6381 2.00000
62 -8.4807 2.00000
63 -8.3201 2.00000
64 -8.2523 2.00000
65 -8.2255 2.00000
66 -8.1418 2.00000
67 -8.0321 2.00000
68 -8.0209 2.00000
69 -7.8633 2.00000
70 -7.7887 2.00000
71 -7.7393 2.00000
72 -7.5551 2.00000
73 -7.4877 2.00000
74 -7.4026 2.00000
75 -7.3275 2.00000
76 -7.2438 2.00000
77 -7.2057 2.00000
78 -7.1314 2.00000
79 -7.0810 2.00000
80 -7.0114 2.00000
81 -6.8810 2.00000
82 -6.8456 2.00000
83 -6.7233 2.00000
84 -6.6696 2.00000
85 -6.2628 2.00000
86 -6.2473 2.00000
87 -6.0508 2.00000
88 -6.0261 2.00001
89 -5.8216 2.00299
90 -5.5592 2.06778
91 -5.5170 2.02907
92 -5.4678 1.90015
93 -0.9406 -0.00000
94 -0.7322 -0.00000
95 -0.5464 -0.00000
96 -0.4629 -0.00000
97 -0.2889 -0.00000
98 -0.2763 -0.00000
99 -0.1173 -0.00000
100 -0.0495 -0.00000
101 0.0339 0.00000
102 0.1928 0.00000
103 0.2162 0.00000
104 0.2416 0.00000
105 0.2920 0.00000
106 0.3491 0.00000
107 0.4050 0.00000
108 0.4295 0.00000
109 0.4699 0.00000
110 0.4795 0.00000
111 0.5281 0.00000
112 0.5804 0.00000
113 0.6066 0.00000
114 0.6611 0.00000
115 0.7108 0.00000
116 0.7137 0.00000
117 0.7426 0.00000
118 0.7722 0.00000
119 0.8150 0.00000
120 0.8342 0.00000
121 0.8496 0.00000
122 0.8799 0.00000
123 0.9171 0.00000
124 0.9237 0.00000
125 0.9948 0.00000
126 1.0131 0.00000
127 1.0620 0.00000
128 1.0697 0.00000
129 1.0902 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 18.001 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 8.440
-0.000 -0.001 8.447 0.005 -0.005 -18.664 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.650 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.266 -3.080 0.017 -0.193 -0.115 0.002 -0.030 -0.018
-3.080 1.332 -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
-0.193 0.155 -0.005 1.599 -0.007 0.005 0.128 0.002
-0.115 0.084 0.003 -0.007 1.593 -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 3042.13846 5492.73367 6115.13359 998.00089 1052.25129 -875.72270
Hartree 5123.29629 7516.83872 8346.69211 768.98098 889.05956 -834.68465
E(xc) -724.04962 -723.58442 -724.06949 0.71078 0.40503 0.00810
Local -10146.32078-14971.89438-16466.28790 -1724.54913 -1928.31786 1722.92648
n-local -63.47067 -63.60023 -66.46026 0.26023 0.49011 1.13745
augment 10.07498 9.31195 11.92284 -2.12709 -0.59157 -0.49936
Kinetic 2734.23206 2716.44573 2758.87386 -41.26768 -13.14619 -13.03574
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3365240 -10.9861975 -11.4325093 0.0089759 0.1503751 0.1295789
in kB -2.0181246 -1.9557596 -2.0352119 0.0015979 0.0267697 0.0230676
external PRESSURE = -2.0030321 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.199E+02 0.336E+02 0.656E+02 -.234E+02 -.390E+02 -.689E+02 0.354E+01 0.538E+01 0.324E+01 -.384E-04 -.161E-04 -.216E-04
-.889E+02 -.244E+02 0.532E+02 0.956E+02 0.250E+02 -.558E+02 -.667E+01 -.584E+00 0.262E+01 0.113E-04 0.354E-05 -.748E-05
-.780E+02 0.419E+02 -.378E+02 0.825E+02 -.471E+02 0.398E+02 -.450E+01 0.523E+01 -.199E+01 0.578E-05 -.559E-04 -.202E-04
-.670E+02 -.726E+02 0.138E+02 0.705E+02 0.782E+02 -.166E+02 -.356E+01 -.557E+01 0.279E+01 -.389E-05 0.206E-04 -.535E-04
-----------------------------------------------------------------------------------------------
-.433E+02 0.221E+02 0.926E+02 0.284E-13 0.384E-12 -.380E-12 0.433E+02 -.221E+02 -.926E+02 -.455E-03 0.353E-04 0.117E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.58926 11.00487 6.33248 -0.000185 0.001626 -0.001432
10.96671 8.82526 8.52969 -0.001085 -0.001644 0.001092
13.71713 10.69746 6.17527 -0.005031 0.007797 -0.002732
17.67039 6.64821 4.64570 0.000318 -0.003288 0.000043
15.75031 7.49139 6.95005 -0.000336 -0.006870 0.001985
15.36471 4.65416 4.02254 -0.004001 -0.001933 -0.000293
10.01742 10.34465 7.99865 -0.001748 -0.004684 0.000666
12.24512 11.84916 6.26915 0.000130 0.006618 0.002354
6.85999 10.01720 8.33832 0.008014 -0.004261 0.001584
5.18959 8.35692 10.18684 0.001084 0.007813 -0.005711
6.73822 7.04301 7.85010 -0.006066 0.007208 -0.003149
17.52745 7.31805 6.40099 -0.000267 -0.004658 0.001283
17.19120 4.86658 4.37612 0.002396 -0.005138 -0.006561
19.51845 9.71549 6.90580 0.005280 0.004769 0.000316
19.24537 11.89087 8.96665 0.071694 0.024177 0.017409
18.33521 12.41092 6.12533 -0.027334 0.005614 0.081816
10.11523 11.55015 9.12744 0.011440 0.010479 0.001321
8.43034 9.90641 7.87869 -0.005020 0.002563 -0.001194
12.29463 12.73479 7.69686 0.004212 0.002743 0.002056
12.25485 12.86810 4.95301 0.010639 0.011568 -0.001243
18.38765 6.33766 7.42100 0.006996 0.011256 0.000093
18.20590 8.82024 6.47532 -0.002602 -0.005346 -0.000717
17.64699 4.09389 5.79092 -0.006086 0.008227 0.002339
18.08193 4.12532 3.17826 -0.001137 -0.000130 0.012653
6.27117 8.44295 8.80972 -0.000733 0.001612 0.001445
6.77468 7.29236 6.14655 0.008290 0.006149 0.000706
3.76425 9.32363 10.08014 0.006842 0.009384 0.008758
19.05233 11.33716 7.31044 -0.014552 0.000904 -0.037909
18.66795 12.02614 4.48028 0.046456 -0.010209 -0.029121
20.83138 12.28741 9.51246 -0.048134 -0.019983 0.011733
10.57575 10.19614 5.58206 0.003364 -0.001334 0.000977
9.84034 11.74726 6.00258 -0.002966 -0.003478 0.000768
10.82854 12.19331 8.93124 -0.006212 -0.005940 0.002179
10.86678 8.00532 7.80213 -0.000796 -0.000382 0.002325
10.58664 8.46389 9.49727 0.001715 -0.000349 0.000262
12.03808 9.04479 8.65360 0.001258 -0.001528 0.000873
14.67112 11.24909 6.16454 0.001856 0.006663 0.000873
13.67434 10.08477 5.26136 -0.001957 0.002522 -0.003841
13.74504 10.01453 7.03677 -0.008094 0.006523 0.003513
13.05109 13.32272 7.85050 -0.005715 0.000832 -0.000364
13.10578 13.04180 4.52101 -0.013859 0.000600 0.005026
6.68703 10.93043 9.50837 0.001789 0.000463 -0.001293
6.09501 10.54856 7.17264 0.000227 0.002707 -0.003753
4.80340 6.92271 10.30981 0.000958 0.000116 0.001113
5.88093 8.84329 11.41542 0.003019 0.004088 0.001324
8.11581 6.60895 8.22362 0.002047 -0.002362 -0.003265
5.74446 5.97450 8.15494 -0.000408 0.001125 -0.001164
7.56863 7.77049 5.72694 -0.007558 -0.001566 0.000716
5.92048 7.50418 5.63620 -0.003234 0.005966 -0.004089
3.75883 10.27573 10.43638 0.001841 -0.004628 -0.005583
3.08429 9.20397 9.33372 -0.003117 0.002114 -0.001356
17.08793 7.28359 3.95647 0.000364 0.001597 0.001170
18.73009 6.75110 4.35188 0.003498 -0.000624 -0.001196
18.33952 5.39538 7.15829 0.002926 -0.014730 -0.002004
15.17813 8.15063 6.28092 0.006866 -0.008490 -0.003364
15.71263 7.92239 7.96228 -0.000251 -0.006301 -0.002144
15.24581 6.51371 6.98538 0.004197 -0.004196 0.000871
15.08560 3.59173 3.95316 0.004339 -0.002027 0.001907
15.08681 5.13726 3.07214 -0.005771 -0.002164 0.000546
14.75241 5.11182 4.81412 -0.000009 -0.003221 0.003141
17.73148 3.12754 5.75687 0.006301 -0.006071 -0.002989
17.68698 4.04645 2.29694 -0.004030 0.000075 -0.010585
20.17896 9.14130 8.11534 0.002617 -0.003509 0.001430
20.46965 9.70877 5.75534 -0.003239 -0.002222 0.000455
18.42193 13.13284 9.06565 -0.009673 0.004346 -0.009981
18.75644 10.83162 9.89163 -0.011027 -0.020838 0.001324
16.84248 12.39569 6.24074 0.010876 0.005286 -0.003908
18.84514 13.78791 6.39653 -0.000281 -0.009002 -0.012504
18.17697 11.25746 4.03106 -0.030443 -0.017448 -0.019394
19.61657 12.09681 4.11758 -0.007958 0.000990 0.005429
21.47208 11.54313 9.77913 -0.001925 0.007519 -0.004533
21.33919 13.06853 9.10399 0.008993 0.006515 0.001498
-----------------------------------------------------------------------------------
total drift: -0.002555 0.023949 0.004336
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5400377268 eV
energy without entropy= -383.5794036869 energy(sigma->0) = -383.55315971
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.194
4 0.672 1.491 0.013 2.176
5 0.672 1.505 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.960
8 0.672 0.960 0.317 1.948
9 0.674 0.965 0.272 1.912
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.236 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 0.982 0.238 1.897
16 0.679 0.979 0.239 1.896
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.943 0.011 4.199
21 1.245 2.947 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.178
29 0.963 2.236 0.014 3.213
30 0.963 2.236 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 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508471. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. 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): 302.967
User time (sec): 298.815
System time (sec): 4.151
Elapsed time (sec): 303.193
Maximum memory used (kb): 2850816.
Average memory used (kb): N/A
Minor page faults: 236338
Major page faults: 0
Voluntary context switches: 4671