./iterations/neb0_image08_iter5_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
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 2024.09.28 23:53:41
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 0.371 0.580 0.411- 32 1.10 31 1.10 8 1.87 7 1.88
2 0.367 0.468 0.557- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.463 0.509 0.392- 37 1.07 39 1.08 38 1.09 8 1.87
4 0.619 0.612 0.352- 52 1.10 53 1.11 13 1.86 12 1.87
5 0.587 0.518 0.504- 56 1.10 57 1.10 55 1.10 12 1.86
6 0.632 0.718 0.505- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.348 0.554 0.522- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.433 0.590 0.407- 20 1.68 19 1.69 1 1.87 3 1.87
9 0.243 0.556 0.556- 43 1.49 42 1.50 18 1.64 25 1.75
10 0.201 0.470 0.698- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.224 0.411 0.515- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.577 0.550 0.389- 22 1.63 21 1.65 5 1.86 4 1.87
13 0.614 0.701 0.388- 24 1.66 23 1.69 4 1.86 6 1.87
14 0.571 0.425 0.249- 63 1.49 64 1.49 22 1.65 28 1.73
15 0.540 0.291 0.316- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.638 0.322 0.317- 68 1.49 67 1.49 29 1.72 28 1.75
17 0.361 0.610 0.598- 33 0.98 7 1.66
18 0.293 0.552 0.515- 9 1.64 7 1.65
19 0.446 0.626 0.506- 40 0.97 8 1.69
20 0.446 0.643 0.324- 41 0.97 8 1.68
21 0.528 0.588 0.383- 54 0.95 12 1.65
22 0.577 0.486 0.322- 12 1.63 14 1.65
23 0.559 0.716 0.377- 61 0.97 13 1.69
24 0.642 0.750 0.318- 62 0.97 13 1.66
25 0.223 0.478 0.590- 9 1.75 10 1.75 11 1.76
26 0.217 0.432 0.405- 48 1.02 49 1.02 11 1.72
27 0.150 0.509 0.718- 50 1.02 51 1.02 10 1.73
28 0.583 0.347 0.292- 14 1.73 16 1.75 15 1.76
29 0.679 0.368 0.266- 69 1.02 70 1.02 16 1.72
30 0.516 0.247 0.229- 72 1.02 71 1.02 15 1.72
31 0.361 0.545 0.359- 1 1.10
32 0.356 0.629 0.394- 1 1.10
33 0.391 0.629 0.588- 17 0.98
34 0.358 0.430 0.507- 2 1.10
35 0.351 0.455 0.620- 2 1.10
36 0.403 0.467 0.567- 2 1.10
37 0.499 0.519 0.389- 3 1.07
38 0.454 0.486 0.329- 3 1.09
39 0.458 0.475 0.447- 3 1.08
40 0.477 0.641 0.512- 19 0.97
41 0.478 0.645 0.312- 20 0.97
42 0.241 0.601 0.637- 9 1.50
43 0.214 0.585 0.485- 9 1.49
44 0.194 0.397 0.712- 10 1.49
45 0.232 0.499 0.764- 10 1.49
46 0.267 0.374 0.521- 11 1.49
47 0.186 0.366 0.542- 11 1.49
48 0.244 0.446 0.369- 26 1.02
49 0.189 0.455 0.383- 26 1.02
50 0.149 0.559 0.733- 27 1.02
51 0.122 0.495 0.684- 27 1.02
52 0.653 0.594 0.370- 4 1.10
53 0.619 0.613 0.278- 4 1.11
54 0.529 0.636 0.379- 21 0.95
55 0.620 0.491 0.507- 5 1.10
56 0.561 0.482 0.524- 5 1.10
57 0.588 0.558 0.554- 5 1.10
58 0.627 0.771 0.524- 6 1.10
59 0.668 0.707 0.515- 6 1.10
60 0.613 0.687 0.553- 6 1.10
61 0.549 0.762 0.374- 23 0.97
62 0.659 0.786 0.343- 24 0.97
63 0.523 0.423 0.220- 14 1.49
64 0.600 0.441 0.172- 14 1.49
65 0.560 0.240 0.377- 15 1.49
66 0.503 0.329 0.359- 15 1.49
67 0.647 0.328 0.415- 16 1.49
68 0.642 0.250 0.289- 16 1.49
69 0.692 0.409 0.297- 29 1.02
70 0.682 0.371 0.199- 29 1.02
71 0.494 0.271 0.188- 30 1.02
72 0.533 0.212 0.195- 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)
0.371337320 0.580360860 0.411292050
0.367021450 0.468432490 0.556691780
0.463380230 0.509128260 0.392413210
0.619497220 0.612415070 0.351693450
0.587375340 0.517937780 0.504001800
0.631937270 0.717947810 0.505386010
0.348119010 0.553571280 0.521960040
0.433126490 0.590229930 0.406948510
0.242703930 0.556340730 0.556250830
0.200545670 0.469976750 0.697865160
0.223571980 0.410584130 0.515362500
0.577129140 0.549854000 0.389147560
0.613889520 0.700900450 0.388196290
0.570654890 0.424949040 0.249014390
0.539562140 0.290599470 0.315563600
0.637756480 0.321582120 0.317350880
0.361234940 0.610395240 0.598001910
0.293108840 0.551766860 0.515036140
0.445915190 0.626286520 0.505847330
0.445936510 0.642923430 0.323701380
0.528479670 0.588429770 0.383477610
0.577128580 0.485566240 0.322042290
0.558880200 0.715745550 0.376648510
0.641624250 0.750189530 0.318398140
0.222993870 0.478262040 0.590431230
0.217496960 0.431944720 0.405019810
0.150107430 0.509031230 0.717962510
0.583243680 0.346976340 0.292079290
0.678874210 0.367725900 0.266205980
0.515603620 0.247441700 0.228674420
0.361386370 0.544528400 0.359002200
0.355724630 0.628631320 0.394291800
0.391092610 0.628781260 0.588364420
0.358318930 0.429835610 0.507344160
0.351308320 0.454612800 0.620395080
0.403356110 0.467196630 0.566613650
0.498600180 0.518729190 0.389229880
0.454427090 0.486311180 0.329045590
0.457766210 0.474899260 0.446959420
0.476668560 0.640569310 0.512107560
0.477672700 0.645106170 0.311871370
0.240963020 0.600577400 0.636525280
0.213823220 0.584510310 0.484611850
0.193832730 0.396891160 0.712152700
0.232089540 0.499178850 0.763903810
0.266866320 0.374065270 0.521193040
0.185981820 0.365884030 0.541945850
0.244494580 0.446420330 0.368859860
0.189466210 0.455159960 0.382726000
0.149340030 0.558609900 0.733035360
0.122074980 0.495280280 0.684458140
0.652857060 0.594084810 0.370461840
0.618704510 0.613197250 0.278040980
0.528983300 0.635964600 0.378844430
0.619512820 0.491388440 0.506659020
0.561301090 0.482405090 0.524322660
0.588320890 0.558458350 0.553614830
0.626688920 0.770721500 0.523582680
0.667534820 0.706548330 0.514774260
0.612974680 0.687392640 0.553175330
0.548509920 0.761635840 0.373785480
0.659477480 0.785959770 0.343458010
0.523081940 0.423123860 0.220364420
0.599936750 0.441105340 0.171606040
0.559568210 0.239935470 0.376772690
0.502849320 0.328636000 0.358842620
0.647061860 0.327657860 0.414831910
0.641557750 0.250170880 0.289251000
0.692058860 0.408592310 0.296520300
0.681811510 0.370757080 0.198833580
0.493529270 0.270827190 0.187721510
0.533111180 0.212099780 0.194786400
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)
0.37133732 0.58036086 0.41129205
0.36702145 0.46843249 0.55669178
0.46338023 0.50912826 0.39241321
0.61949722 0.61241507 0.35169345
0.58737534 0.51793778 0.50400180
0.63193727 0.71794781 0.50538601
0.34811901 0.55357128 0.52196004
0.43312649 0.59022993 0.40694851
0.24270393 0.55634073 0.55625083
0.20054567 0.46997675 0.69786516
0.22357198 0.41058413 0.51536250
0.57712914 0.54985400 0.38914756
0.61388952 0.70090045 0.38819629
0.57065489 0.42494904 0.24901439
0.53956214 0.29059947 0.31556360
0.63775648 0.32158212 0.31735088
0.36123494 0.61039524 0.59800191
0.29310884 0.55176686 0.51503614
0.44591519 0.62628652 0.50584733
0.44593651 0.64292343 0.32370138
0.52847967 0.58842977 0.38347761
0.57712858 0.48556624 0.32204229
0.55888020 0.71574555 0.37664851
0.64162425 0.75018953 0.31839814
0.22299387 0.47826204 0.59043123
0.21749696 0.43194472 0.40501981
0.15010743 0.50903123 0.71796251
0.58324368 0.34697634 0.29207929
0.67887421 0.36772590 0.26620598
0.51560362 0.24744170 0.22867442
0.36138637 0.54452840 0.35900220
0.35572463 0.62863132 0.39429180
0.39109261 0.62878126 0.58836442
0.35831893 0.42983561 0.50734416
0.35130832 0.45461280 0.62039508
0.40335611 0.46719663 0.56661365
0.49860018 0.51872919 0.38922988
0.45442709 0.48631118 0.32904559
0.45776621 0.47489926 0.44695942
0.47666856 0.64056931 0.51210756
0.47767270 0.64510617 0.31187137
0.24096302 0.60057740 0.63652528
0.21382322 0.58451031 0.48461185
0.19383273 0.39689116 0.71215270
0.23208954 0.49917885 0.76390381
0.26686632 0.37406527 0.52119304
0.18598182 0.36588403 0.54194585
0.24449458 0.44642033 0.36885986
0.18946621 0.45515996 0.38272600
0.14934003 0.55860990 0.73303536
0.12207498 0.49528028 0.68445814
0.65285706 0.59408481 0.37046184
0.61870451 0.61319725 0.27804098
0.52898330 0.63596460 0.37884443
0.61951282 0.49138844 0.50665902
0.56130109 0.48240509 0.52432266
0.58832089 0.55845835 0.55361483
0.62668892 0.77072150 0.52358268
0.66753482 0.70654833 0.51477426
0.61297468 0.68739264 0.55317533
0.54850992 0.76163584 0.37378548
0.65947748 0.78595977 0.34345801
0.52308194 0.42312386 0.22036442
0.59993675 0.44110534 0.17160604
0.55956821 0.23993547 0.37677269
0.50284932 0.32863600 0.35884262
0.64706186 0.32765786 0.41483191
0.64155775 0.25017088 0.28925100
0.69205886 0.40859231 0.29652030
0.68181151 0.37075708 0.19883358
0.49352927 0.27082719 0.18772151
0.53311118 0.21209978 0.19478640
position of ions in cartesian coordinates (Angst):
11.14011960 11.60721720 6.16938075
11.01064350 9.36864980 8.35037670
13.90140690 10.18256520 5.88619815
18.58491660 12.24830140 5.27540175
17.62126020 10.35875560 7.56002700
18.95811810 14.35895620 7.58079015
10.44357030 11.07142560 7.82940060
12.99379470 11.80459860 6.10422765
7.28111790 11.12681460 8.34376245
6.01637010 9.39953500 10.46797740
6.70715940 8.21168260 7.73043750
17.31387420 10.99708000 5.83721340
18.41668560 14.01800900 5.82294435
17.11964670 8.49898080 3.73521585
16.18686420 5.81198940 4.73345400
19.13269440 6.43164240 4.76026320
10.83704820 12.20790480 8.97002865
8.79326520 11.03533720 7.72554210
13.37745570 12.52573040 7.58770995
13.37809530 12.85846860 4.85552070
15.85439010 11.76859540 5.75216415
17.31385740 9.71132480 4.83063435
16.76640600 14.31491100 5.64972765
19.24872750 15.00379060 4.77597210
6.68981610 9.56524080 8.85646845
6.52490880 8.63889440 6.07529715
4.50322290 10.18062460 10.76943765
17.49731040 6.93952680 4.38118935
20.36622630 7.35451800 3.99308970
15.46810860 4.94883400 3.43011630
10.84159110 10.89056800 5.38503300
10.67173890 12.57262640 5.91437700
11.73277830 12.57562520 8.82546630
10.74956790 8.59671220 7.61016240
10.53924960 9.09225600 9.30592620
12.10068330 9.34393260 8.49920475
14.95800540 10.37458380 5.83844820
13.63281270 9.72622360 4.93568385
13.73298630 9.49798520 6.70439130
14.30005680 12.81138620 7.68161340
14.33018100 12.90212340 4.67807055
7.22889060 12.01154800 9.54787920
6.41469660 11.69020620 7.26917775
5.81498190 7.93782320 10.68229050
6.96268620 9.98357700 11.45855715
8.00598960 7.48130540 7.81789560
5.57945460 7.31768060 8.12918775
7.33483740 8.92840660 5.53289790
5.68398630 9.10319920 5.74089000
4.48020090 11.17219800 10.99553040
3.66224940 9.90560560 10.26687210
19.58571180 11.88169620 5.55692760
18.56113530 12.26394500 4.17061470
15.86949900 12.71929200 5.68266645
18.58538460 9.82776880 7.59988530
16.83903270 9.64810180 7.86483990
17.64962670 11.16916700 8.30422245
18.80066760 15.41443000 7.85374020
20.02604460 14.13096660 7.72161390
18.38924040 13.74785280 8.29762995
16.45529760 15.23271680 5.60678220
19.78432440 15.71919540 5.15187015
15.69245820 8.46247720 3.30546630
17.99810250 8.82210680 2.57409060
16.78704630 4.79870940 5.65159035
15.08547960 6.57272000 5.38263930
19.41185580 6.55315720 6.22247865
19.24673250 5.00341760 4.33876500
20.76176580 8.17184620 4.44780450
20.45434530 7.41514160 2.98250370
14.80587810 5.41654380 2.81582265
15.99333540 4.24199560 2.92179600
--------------------------------------------------------------------------------------------------------
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 1508446. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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 2380
Maximum index for augmentation-charges 4250 (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) : 0.1634355E+04 (-0.4229204E+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 = 16726.17691264
-Hartree energ DENC = -22236.60949008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.79155955
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02068720
eigenvalues EBANDS = -925.87447500
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1634.35514649 eV
energy without entropy = 1634.33445930 energy(sigma->0) = 1634.34825076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1325024E+04 (-0.1245776E+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 = 16726.17691264
-Hartree energ DENC = -22236.60949008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.79155955
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00351352
eigenvalues EBANDS = -2250.87404788
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 309.33137290 eV
energy without entropy = 309.33488642 energy(sigma->0) = 309.33254407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6654710E+03 (-0.6608463E+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 = 16726.17691264
-Hartree energ DENC = -22236.60949008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.79155955
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01870193
eigenvalues EBANDS = -2916.36727453
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.13963831 eV
energy without entropy = -356.15834024 energy(sigma->0) = -356.14587228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7654018E+02 (-0.7625695E+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 = 16726.17691264
-Hartree energ DENC = -22236.60949008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.79155955
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03310610
eigenvalues EBANDS = -2992.92185758
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.67981718 eV
energy without entropy = -432.71292328 energy(sigma->0) = -432.69085255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1711712E+01 (-0.1708700E+01)
number of electron 184.0000053 magnetization
augmentation part 8.3070394 magnetization
Broyden mixing:
rms(total) = 0.42717E+01 rms(broyden)= 0.42691E+01
rms(prec ) = 0.44317E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16726.17691264
-Hartree energ DENC = -22236.60949008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.79155955
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03350709
eigenvalues EBANDS = -2994.63397075
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.39152936 eV
energy without entropy = -434.42503646 energy(sigma->0) = -434.40269840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4617615E+02 (-0.1488968E+02)
number of electron 184.0000038 magnetization
augmentation part 6.4251785 magnetization
Broyden mixing:
rms(total) = 0.20852E+01 rms(broyden)= 0.20844E+01
rms(prec ) = 0.21233E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1554
1.1554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16726.17691264
-Hartree energ DENC = -22661.92264457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.03754182
PAW double counting = 10138.30826044 -9992.83749292
entropy T*S EENTRO = 0.04380165
eigenvalues EBANDS = -2543.26346578
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.21538113 eV
energy without entropy = -388.25918278 energy(sigma->0) = -388.22998168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.3529165E+01 (-0.1291808E+01)
number of electron 184.0000035 magnetization
augmentation part 6.1226611 magnetization
Broyden mixing:
rms(total) = 0.10390E+01 rms(broyden)= 0.10387E+01
rms(prec ) = 0.10641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2910
1.2910 1.2910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16726.17691264
-Hartree energ DENC = -22804.09119651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.30341012
PAW double counting = 15092.25669507 -14947.54168003
entropy T*S EENTRO = 0.04849925
eigenvalues EBANDS = -2405.08056232
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.68621619 eV
energy without entropy = -384.73471544 energy(sigma->0) = -384.70238261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1414768E+01 (-0.2619966E+00)
number of electron 184.0000036 magnetization
augmentation part 6.2229671 magnetization
Broyden mixing:
rms(total) = 0.42576E+00 rms(broyden)= 0.42572E+00
rms(prec ) = 0.44443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4832
2.2937 1.0779 1.0779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16726.17691264
-Hartree energ DENC = -22875.12266499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.21923197
PAW double counting = 17299.43318726 -17154.92640530
entropy T*S EENTRO = 0.01574900
eigenvalues EBANDS = -2336.30916482
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27144863 eV
energy without entropy = -383.28719763 energy(sigma->0) = -383.27669830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5733088E+00 (-0.6601772E-01)
number of electron 184.0000036 magnetization
augmentation part 6.1890609 magnetization
Broyden mixing:
rms(total) = 0.95602E-01 rms(broyden)= 0.95529E-01
rms(prec ) = 0.11546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3970
2.2733 1.0250 1.0250 1.2650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16726.17691264
-Hartree energ DENC = -22959.46152343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49562672
PAW double counting = 19015.67558845 -18871.49106862
entropy T*S EENTRO = 0.02425486
eigenvalues EBANDS = -2255.35963607
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69813985 eV
energy without entropy = -382.72239471 energy(sigma->0) = -382.70622480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5611998E-01 (-0.1306785E-01)
number of electron 184.0000035 magnetization
augmentation part 6.1803327 magnetization
Broyden mixing:
rms(total) = 0.68048E-01 rms(broyden)= 0.68008E-01
rms(prec ) = 0.84381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3297
2.2430 1.4462 1.0548 1.0548 0.8495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16726.17691264
-Hartree energ DENC = -22980.26747560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97764105
PAW double counting = 19050.51683878 -18906.27510165
entropy T*S EENTRO = 0.03031334
eigenvalues EBANDS = -2235.04285403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64201987 eV
energy without entropy = -382.67233321 energy(sigma->0) = -382.65212431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2453070E-01 (-0.2558685E-02)
number of electron 184.0000035 magnetization
augmentation part 6.1787194 magnetization
Broyden mixing:
rms(total) = 0.46033E-01 rms(broyden)= 0.46008E-01
rms(prec ) = 0.62317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3861
2.2003 2.2003 1.1190 1.1190 0.8390 0.8390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16726.17691264
-Hartree energ DENC = -22994.10451617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22154909
PAW double counting = 19050.12517619 -18905.83134047
entropy T*S EENTRO = 0.03012347
eigenvalues EBANDS = -2221.47709952
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61748917 eV
energy without entropy = -382.64761264 energy(sigma->0) = -382.62753033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2043461E-01 (-0.5997961E-02)
number of electron 184.0000035 magnetization
augmentation part 6.1789706 magnetization
Broyden mixing:
rms(total) = 0.53307E-01 rms(broyden)= 0.53122E-01
rms(prec ) = 0.63990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2918
2.2596 2.2596 1.1262 1.1262 0.9519 0.9519 0.3672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16726.17691264
-Hartree energ DENC = -23014.97679783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56467547
PAW double counting = 19031.75982712 -18887.40511798
entropy T*S EENTRO = 0.02937533
eigenvalues EBANDS = -2200.98763492
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.59705456 eV
energy without entropy = -382.62642989 energy(sigma->0) = -382.60684633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5799828E-02 (-0.4766587E-02)
number of electron 184.0000035 magnetization
augmentation part 6.1765086 magnetization
Broyden mixing:
rms(total) = 0.22014E-01 rms(broyden)= 0.21748E-01
rms(prec ) = 0.33875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3473
2.8319 2.6101 1.0607 1.0607 0.9744 0.9563 0.9563 0.3284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16726.17691264
-Hartree energ DENC = -23021.74283886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68054422
PAW double counting = 19031.69681353 -18887.33540770
entropy T*S EENTRO = 0.03050455
eigenvalues EBANDS = -2194.33948870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.59125473 eV
energy without entropy = -382.62175927 energy(sigma->0) = -382.60142291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) : 0.9333224E-03 (-0.9305350E-03)
number of electron 184.0000035 magnetization
augmentation part 6.1751601 magnetization
Broyden mixing:
rms(total) = 0.15486E-01 rms(broyden)= 0.15480E-01
rms(prec ) = 0.23496E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3642
3.1069 2.4841 1.1802 1.1802 1.0598 1.0598 1.0459 0.8380 0.3231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16726.17691264
-Hartree energ DENC = -23038.01711756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.91443663
PAW double counting = 19011.45981483 -18867.06581907
entropy T*S EENTRO = 0.02954871
eigenvalues EBANDS = -2178.32980318
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.59032141 eV
energy without entropy = -382.61987011 energy(sigma->0) = -382.60017097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.9718006E-02 (-0.7479198E-03)
number of electron 184.0000035 magnetization
augmentation part 6.1720173 magnetization
Broyden mixing:
rms(total) = 0.12259E-01 rms(broyden)= 0.12253E-01
rms(prec ) = 0.17828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3904
3.5356 2.4953 1.4777 1.4777 0.9762 0.9762 0.8928 0.8928 0.8556 0.3241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16726.17691264
-Hartree energ DENC = -23046.84156058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.00610147
PAW double counting = 19005.66661923 -18861.27268485
entropy T*S EENTRO = 0.02862274
eigenvalues EBANDS = -2169.60575565
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.60003941 eV
energy without entropy = -382.62866215 energy(sigma->0) = -382.60958032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1150901E-01 (-0.3452661E-03)
number of electron 184.0000035 magnetization
augmentation part 6.1725708 magnetization
Broyden mixing:
rms(total) = 0.79384E-02 rms(broyden)= 0.79110E-02
rms(prec ) = 0.11458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5487
4.6464 2.4971 2.4971 1.1732 1.1732 1.0249 1.0249 0.9319 0.9319 0.8107
0.3244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16726.17691264
-Hartree energ DENC = -23055.50345900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.04922650
PAW double counting = 18983.48423099 -18839.08071970
entropy T*S EENTRO = 0.02759979
eigenvalues EBANDS = -2161.00704524
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61154843 eV
energy without entropy = -382.63914822 energy(sigma->0) = -382.62074836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1049483E-01 (-0.3380768E-03)
number of electron 184.0000035 magnetization
augmentation part 6.1725790 magnetization
Broyden mixing:
rms(total) = 0.68520E-02 rms(broyden)= 0.68470E-02
rms(prec ) = 0.86283E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5367
5.1284 2.6789 2.3883 1.0143 1.0143 1.1524 1.0996 1.0996 0.9094 0.9094
0.7217 0.3243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16726.17691264
-Hartree energ DENC = -23061.70284671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.08412174
PAW double counting = 18979.36086344 -18834.95581632
entropy T*S EENTRO = 0.02647651
eigenvalues EBANDS = -2154.85346015
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.62204325 eV
energy without entropy = -382.64851976 energy(sigma->0) = -382.63086876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5512092E-02 (-0.1052847E-03)
number of electron 184.0000035 magnetization
augmentation part 6.1724094 magnetization
Broyden mixing:
rms(total) = 0.47949E-02 rms(broyden)= 0.47885E-02
rms(prec ) = 0.62250E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5307
5.2405 2.5727 2.4725 1.1117 1.1117 1.0175 1.0175 1.1258 1.1258 0.9733
0.9733 0.8324 0.3243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16726.17691264
-Hartree energ DENC = -23063.03479869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.08002745
PAW double counting = 18979.61166146 -18835.20529796
entropy T*S EENTRO = 0.02605301
eigenvalues EBANDS = -2153.52381885
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.62755535 eV
energy without entropy = -382.65360835 energy(sigma->0) = -382.63623968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4417666E-02 (-0.2561694E-04)
number of electron 184.0000035 magnetization
augmentation part 6.1721789 magnetization
Broyden mixing:
rms(total) = 0.26154E-02 rms(broyden)= 0.26135E-02
rms(prec ) = 0.41076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6554
6.4922 3.0460 2.2909 1.9874 1.2406 1.2406 0.9625 0.9625 1.0194 1.0194
0.9033 0.9033 0.7828 0.3243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16726.17691264
-Hartree energ DENC = -23063.82112614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.07999825
PAW double counting = 18984.32046360 -18839.91319478
entropy T*S EENTRO = 0.02586061
eigenvalues EBANDS = -2152.74259278
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.63197301 eV
energy without entropy = -382.65783362 energy(sigma->0) = -382.64059321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6457544E-02 (-0.4248682E-04)
number of electron 184.0000035 magnetization
augmentation part 6.1720264 magnetization
Broyden mixing:
rms(total) = 0.24821E-02 rms(broyden)= 0.24790E-02
rms(prec ) = 0.31677E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6859
6.9065 3.2345 2.2998 2.2998 1.0456 1.0456 1.2441 1.2441 1.0085 1.0085
0.9464 0.9464 0.9355 0.7981 0.3243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16726.17691264
-Hartree energ DENC = -23065.01163467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.07194754
PAW double counting = 18987.43099932 -18843.02233587
entropy T*S EENTRO = 0.02554220
eigenvalues EBANDS = -2151.55156730
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.63843056 eV
energy without entropy = -382.66397276 energy(sigma->0) = -382.64694462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2243933E-02 (-0.3122098E-04)
number of electron 184.0000035 magnetization
augmentation part 6.1720070 magnetization
Broyden mixing:
rms(total) = 0.16397E-02 rms(broyden)= 0.16389E-02
rms(prec ) = 0.21600E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6522
6.9885 3.4195 2.3275 2.3275 1.2806 1.2806 1.0857 1.0857 0.9787 0.9787
0.9901 0.9901 0.9579 0.8149 0.3243 0.6045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16726.17691264
-Hartree energ DENC = -23065.20870818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.06826797
PAW double counting = 18987.49233811 -18843.08319791
entropy T*S EENTRO = 0.02548634
eigenvalues EBANDS = -2151.35347906
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64067449 eV
energy without entropy = -382.66616083 energy(sigma->0) = -382.64916994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.1397497E-02 (-0.1052182E-04)
number of electron 184.0000035 magnetization
augmentation part 6.1719567 magnetization
Broyden mixing:
rms(total) = 0.12871E-02 rms(broyden)= 0.12855E-02
rms(prec ) = 0.16462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6980
7.4504 3.7961 2.4352 2.4352 1.3790 1.3790 1.0724 1.0724 0.9803 0.9803
1.0325 1.0325 0.9110 0.9110 0.8550 0.8198 0.3243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16726.17691264
-Hartree energ DENC = -23065.19937289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.06481919
PAW double counting = 18986.87627575 -18842.46718250
entropy T*S EENTRO = 0.02547828
eigenvalues EBANDS = -2151.36070805
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64207199 eV
energy without entropy = -382.66755027 energy(sigma->0) = -382.65056475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.9360673E-03 (-0.4632211E-05)
number of electron 184.0000035 magnetization
augmentation part 6.1719623 magnetization
Broyden mixing:
rms(total) = 0.66183E-03 rms(broyden)= 0.66124E-03
rms(prec ) = 0.94534E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7467
7.9379 4.3425 2.5985 2.5985 1.6530 1.1177 1.1177 0.3243 1.3156 0.9654
0.9654 1.0770 1.0770 1.1064 0.8435 0.8435 0.7779 0.7779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16726.17691264
-Hartree energ DENC = -23065.26440716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.06260431
PAW double counting = 18986.78983949 -18842.38051165
entropy T*S EENTRO = 0.02542922
eigenvalues EBANDS = -2151.29458051
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64300805 eV
energy without entropy = -382.66843728 energy(sigma->0) = -382.65148446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.5374998E-03 (-0.3765650E-05)
number of electron 184.0000035 magnetization
augmentation part 6.1719807 magnetization
Broyden mixing:
rms(total) = 0.59013E-03 rms(broyden)= 0.58980E-03
rms(prec ) = 0.73700E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7762
8.2042 4.8760 2.7608 2.5387 1.5836 1.5836 1.0641 1.0641 1.4076 0.3243
0.9816 0.9816 0.9427 0.9427 1.0113 1.0113 0.8473 0.8473 0.7745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16726.17691264
-Hartree energ DENC = -23065.24806621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.06189847
PAW double counting = 18986.46998750 -18842.06069043
entropy T*S EENTRO = 0.02540086
eigenvalues EBANDS = -2151.31069398
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64354555 eV
energy without entropy = -382.66894641 energy(sigma->0) = -382.65201250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2095964E-03 (-0.1550860E-05)
number of electron 184.0000035 magnetization
augmentation part 6.1719347 magnetization
Broyden mixing:
rms(total) = 0.31627E-03 rms(broyden)= 0.31589E-03
rms(prec ) = 0.43522E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7816
8.3283 5.1105 2.9765 2.5137 1.9130 1.9130 1.0752 1.0752 0.3243 1.2060
1.2060 0.9634 0.9634 0.9498 0.9498 0.9136 0.9136 0.8788 0.7284 0.7284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16726.17691264
-Hartree energ DENC = -23065.25174428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.06255911
PAW double counting = 18986.39330974 -18841.98421637
entropy T*S EENTRO = 0.02538371
eigenvalues EBANDS = -2151.30766531
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64375515 eV
energy without entropy = -382.66913886 energy(sigma->0) = -382.65221639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1368252E-03 (-0.6507863E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1719265 magnetization
Broyden mixing:
rms(total) = 0.25692E-03 rms(broyden)= 0.25677E-03
rms(prec ) = 0.33088E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7954
8.4540 5.5790 3.1174 2.2947 2.2177 1.8514 1.0446 1.0446 0.3243 1.0086
1.0086 1.2268 0.9718 0.9718 1.1240 1.1240 0.9825 0.9825 0.8129 0.7813
0.7813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16726.17691264
-Hartree energ DENC = -23065.23385367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.06261315
PAW double counting = 18986.21656424 -18841.80747541
entropy T*S EENTRO = 0.02537780
eigenvalues EBANDS = -2151.32573632
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64389197 eV
energy without entropy = -382.66926978 energy(sigma->0) = -382.65235124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.7688315E-04 (-0.3719530E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1719227 magnetization
Broyden mixing:
rms(total) = 0.18402E-03 rms(broyden)= 0.18390E-03
rms(prec ) = 0.23262E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8509
8.5961 6.1512 3.5474 2.4602 2.4602 1.6667 1.6667 1.0880 1.0880 0.3243
1.2300 1.2300 0.9860 0.9860 0.9879 0.9879 0.9784 0.9784 0.8905 0.8905
0.7627 0.7627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16726.17691264
-Hartree energ DENC = -23065.22468056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.06274329
PAW double counting = 18986.22026478 -18841.81123105
entropy T*S EENTRO = 0.02537419
eigenvalues EBANDS = -2151.33505774
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64396886 eV
energy without entropy = -382.66934304 energy(sigma->0) = -382.65242692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.7251205E-04 (-0.4604590E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1719395 magnetization
Broyden mixing:
rms(total) = 0.14417E-03 rms(broyden)= 0.14401E-03
rms(prec ) = 0.16260E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8869
8.9069 6.5208 4.0234 2.6567 2.4490 2.1602 1.0774 1.0774 1.2556 1.2556
1.2836 1.2836 0.3243 0.9707 0.9707 1.0111 1.0111 0.9577 0.9577 0.8591
0.8591 0.7630 0.7630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16726.17691264
-Hartree energ DENC = -23065.20499101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.06268012
PAW double counting = 18986.19207507 -18841.78297684
entropy T*S EENTRO = 0.02536924
eigenvalues EBANDS = -2151.35481618
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64404137 eV
energy without entropy = -382.66941061 energy(sigma->0) = -382.65249778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1867684E-04 (-0.1745300E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1719397 magnetization
Broyden mixing:
rms(total) = 0.12318E-03 rms(broyden)= 0.12312E-03
rms(prec ) = 0.13356E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8650
8.9549 6.7054 4.1865 2.6473 2.5228 2.0056 1.3631 1.3631 1.0880 1.0880
1.3593 1.3593 0.3243 0.9742 0.9742 0.9894 0.9894 0.9720 0.9720 0.8270
0.8270 0.7861 0.7861 0.6949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16726.17691264
-Hartree energ DENC = -23065.20091855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.06274667
PAW double counting = 18986.23706167 -18841.82797340
entropy T*S EENTRO = 0.02536565
eigenvalues EBANDS = -2151.35896033
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64406005 eV
energy without entropy = -382.66942569 energy(sigma->0) = -382.65251526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.7219085E-05 (-0.7567758E-07)
number of electron 184.0000035 magnetization
augmentation part 6.1719397 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16726.17691264
-Hartree energ DENC = -23065.19854337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.06280088
PAW double counting = 18986.25675878 -18841.84768181
entropy T*S EENTRO = 0.02536536
eigenvalues EBANDS = -2151.36138535
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64406727 eV
energy without entropy = -382.66943262 energy(sigma->0) = -382.65252238
--------------------------------------------------------------------------------------------------------
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 -57.1659 2 -57.1835 3 -56.8109 4 -58.0476 5 -57.9894
6 -58.4046 7 -92.8300 8 -92.9210 9 -92.9876 10 -92.7701
11 -92.7397 12 -93.7177 13 -93.9959 14 -93.5461 15 -93.1889
16 -93.2805 17 -79.1557 18 -79.5815 19 -79.9011 20 -79.5922
21 -80.3226 22 -80.2872 23 -80.9721 24 -80.6654 25 -71.8806
26 -72.1074 27 -72.2556 28 -72.3467 29 -72.7865 30 -72.6117
31 -41.2568 32 -41.1884 33 -43.2564 34 -40.9913 35 -40.9630
36 -41.0205 37 -41.0990 38 -40.9723 39 -41.0236 40 -44.2987
41 -44.0885 42 -39.7647 43 -39.6758 44 -39.8099 45 -39.7964
46 -39.7129 47 -39.7566 48 -42.8354 49 -42.8557 50 -42.9607
51 -42.9773 52 -42.1612 53 -42.1085 54 -44.7772 55 -41.7858
56 -41.7269 57 -41.8290 58 -42.2136 59 -42.1827 60 -42.1717
61 -45.2503 62 -45.0758 63 -40.2911 64 -40.2519 65 -40.2436
66 -40.2037 67 -40.2160 68 -40.2136 69 -43.5158 70 -43.4795
71 -43.2983 72 -43.3218
E-fermi : -5.1106 XC(G=0): -1.0226 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5294 2.00000
2 -25.1390 2.00000
3 -24.8787 2.00000
4 -24.4086 2.00000
5 -24.2587 2.00000
6 -23.9048 2.00000
7 -23.8283 2.00000
8 -23.3592 2.00000
9 -20.9605 2.00000
10 -20.7381 2.00000
11 -20.4364 2.00000
12 -20.2611 2.00000
13 -19.9830 2.00000
14 -19.4566 2.00000
15 -17.7058 2.00000
16 -17.2368 2.00000
17 -16.8376 2.00000
18 -16.7127 2.00000
19 -16.2270 2.00000
20 -15.9180 2.00000
21 -14.3970 2.00000
22 -13.8801 2.00000
23 -13.3920 2.00000
24 -13.3224 2.00000
25 -13.1318 2.00000
26 -12.9029 2.00000
27 -12.7197 2.00000
28 -12.6963 2.00000
29 -12.3946 2.00000
30 -12.0820 2.00000
31 -11.9190 2.00000
32 -11.7825 2.00000
33 -11.7286 2.00000
34 -11.4341 2.00000
35 -11.3421 2.00000
36 -11.2525 2.00000
37 -11.1341 2.00000
38 -10.7257 2.00000
39 -10.6412 2.00000
40 -10.3586 2.00000
41 -10.3209 2.00000
42 -10.1992 2.00000
43 -10.0180 2.00000
44 -9.8885 2.00000
45 -9.8638 2.00000
46 -9.7063 2.00000
47 -9.6373 2.00000
48 -9.6048 2.00000
49 -9.5381 2.00000
50 -9.4617 2.00000
51 -9.3224 2.00000
52 -9.2929 2.00000
53 -9.1137 2.00000
54 -9.0657 2.00000
55 -8.9555 2.00000
56 -8.9382 2.00000
57 -8.8827 2.00000
58 -8.8333 2.00000
59 -8.6962 2.00000
60 -8.5851 2.00000
61 -8.4925 2.00000
62 -8.4439 2.00000
63 -8.3909 2.00000
64 -8.3801 2.00000
65 -8.3422 2.00000
66 -8.1410 2.00000
67 -7.9526 2.00000
68 -7.9279 2.00000
69 -7.7641 2.00000
70 -7.7143 2.00000
71 -7.6522 2.00000
72 -7.5627 2.00000
73 -7.4279 2.00000
74 -7.3819 2.00000
75 -7.3117 2.00000
76 -7.2889 2.00000
77 -7.1779 2.00000
78 -7.0836 2.00000
79 -6.8918 2.00000
80 -6.8040 2.00000
81 -6.6551 2.00000
82 -6.5178 2.00000
83 -6.4894 2.00000
84 -6.4580 2.00000
85 -6.4161 2.00000
86 -6.1695 2.00000
87 -6.0013 2.00000
88 -5.9178 2.00000
89 -5.7288 2.00011
90 -5.6705 2.00055
91 -5.3240 2.06153
92 -5.2560 1.93781
93 -1.1666 -0.00000
94 -0.7053 -0.00000
95 -0.4797 -0.00000
96 -0.4317 -0.00000
97 -0.2799 -0.00000
98 -0.2267 -0.00000
99 -0.0820 -0.00000
100 0.0394 -0.00000
101 0.0581 -0.00000
102 0.0818 -0.00000
103 0.1371 -0.00000
104 0.2467 0.00000
105 0.3066 0.00000
106 0.3409 0.00000
107 0.3913 0.00000
108 0.4587 0.00000
109 0.5050 0.00000
110 0.5339 0.00000
111 0.5583 0.00000
112 0.6155 0.00000
113 0.6371 0.00000
114 0.6976 0.00000
115 0.7069 0.00000
116 0.7363 0.00000
117 0.7706 0.00000
118 0.8109 0.00000
119 0.8470 0.00000
120 0.8730 0.00000
121 0.8906 0.00000
122 0.9087 0.00000
123 0.9521 0.00000
124 0.9662 0.00000
125 0.9772 0.00000
126 1.0232 0.00000
127 1.0416 0.00000
128 1.0706 0.00000
129 1.1000 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
10.154 13.502 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.502 17.953 0.001 -0.004 -0.002 -0.003 0.012 0.006
0.001 0.001 -4.295 -0.002 0.001 8.404 0.004 -0.002
-0.003 -0.004 -0.002 -4.290 -0.002 0.004 8.395 0.003
-0.001 -0.002 0.001 -0.002 -4.288 -0.002 0.003 8.392
-0.002 -0.003 8.404 0.004 -0.002 -18.578 -0.008 0.004
0.009 0.012 0.004 8.395 0.003 -0.008 -18.562 -0.006
0.005 0.006 -0.002 0.003 8.392 0.004 -0.006 -18.557
total augmentation occupancy for first ion, spin component: 1
7.261 -3.076 0.058 -0.174 -0.112 0.008 -0.027 -0.017
-3.076 1.329 -0.042 0.140 0.084 -0.004 0.015 0.010
0.058 -0.042 1.593 -0.001 -0.002 0.139 0.005 -0.003
-0.174 0.140 -0.001 1.594 -0.005 0.005 0.129 0.003
-0.112 0.084 -0.002 -0.005 1.595 -0.003 0.003 0.125
0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001
-0.017 0.010 -0.003 0.003 0.125 -0.000 0.001 0.010
------------------------ 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 4517.25461 6065.20501 6143.70497 1440.95061 1001.30474 -2209.28797
Hartree 6242.25942 8129.18295 8693.74081 1185.46001 830.64137 -2028.11899
E(xc) -723.66749 -724.47388 -725.81086 0.79532 0.38171 -0.19614
Local -12693.38701-16169.77527-16873.50079 -2600.88209 -1805.52039 4242.47373
n-local -66.50250 -63.30555 -67.29780 -0.00428 0.54155 0.59500
augment 8.24393 9.66448 13.55405 -1.29146 -1.07309 -0.16796
Kinetic 2698.05378 2733.73739 2791.87377 -21.41480 -26.66258 -5.31749
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.9825179 -7.0021204 -10.9731045 3.6133142 -0.3866952 -0.0198135
in kB -0.8869864 -1.2465154 -1.9534288 0.6432411 -0.0688394 -0.0035272
external PRESSURE = -1.3623102 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
-----------------------------------------------------------------------------------------------
0.123E+03 -.360E+02 0.113E+03 -.121E+03 0.353E+02 -.110E+03 -.148E+01 0.619E+00 -.299E+01 -.555E-04 0.240E-04 0.534E-04
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-.323E+02 0.597E+02 0.873E+01 0.326E+02 -.627E+02 -.958E+01 -.272E+00 0.294E+01 0.845E+00 0.642E-05 -.332E-04 -.671E-05
-.757E+02 -.479E+02 -.250E+02 0.786E+02 0.537E+02 0.283E+02 -.289E+01 -.577E+01 -.327E+01 0.440E-04 0.696E-05 0.125E-04
-.477E+02 0.618E+01 0.875E+02 0.484E+02 -.580E+01 -.947E+02 -.685E+00 -.377E+00 0.719E+01 0.253E-04 -.738E-05 -.224E-04
0.605E+02 -.514E+01 0.608E+02 -.653E+02 0.840E+01 -.651E+02 0.478E+01 -.326E+01 0.430E+01 -.142E-04 -.351E-04 -.313E-04
-.308E+02 0.775E+02 0.505E+02 0.345E+02 -.826E+02 -.541E+02 -.366E+01 0.509E+01 0.355E+01 0.569E-05 -.506E-04 -.446E-04
-----------------------------------------------------------------------------------------------
-.103E+03 -.626E+02 0.605E+01 -.313E-12 -.995E-13 -.497E-13 0.103E+03 0.626E+02 -.603E+01 0.163E-02 0.910E-03 -.135E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.14012 11.60722 6.16938 0.040766 -0.011568 -0.015896
11.01064 9.36865 8.35038 0.018805 -0.037117 0.011629
13.90141 10.18257 5.88620 -0.794905 -0.234561 -0.017560
18.58492 12.24830 5.27540 0.262744 0.027233 -0.014815
17.62126 10.35876 7.56003 0.052581 -0.028964 0.033668
18.95812 14.35896 7.58079 0.002380 0.002633 0.009903
10.44357 11.07143 7.82940 -0.095228 0.019824 -0.006773
12.99379 11.80460 6.10423 0.003588 -0.078812 -0.037807
7.28112 11.12681 8.34376 -0.051004 -0.077697 0.028805
6.01637 9.39954 10.46798 -0.024775 0.034392 -0.038969
6.70716 8.21168 7.73044 -0.020955 0.046513 -0.004802
17.31387 10.99708 5.83721 0.558486 0.124386 0.030501
18.41669 14.01801 5.82294 -0.039609 -0.025603 0.008304
17.11965 8.49898 3.73522 0.017895 0.100555 0.025644
16.18686 5.81199 4.73345 0.025912 0.035635 0.073535
19.13269 6.43164 4.76026 0.052247 -0.003278 0.003323
10.83705 12.20790 8.97003 -0.005182 -0.003912 -0.002339
8.79327 11.03534 7.72554 0.076102 0.021063 -0.012797
13.37746 12.52573 7.58771 -0.082824 -0.053239 -0.102004
13.37810 12.85847 4.85552 -0.308642 -0.048579 0.238142
15.85439 11.76860 5.75216 0.943140 0.063232 0.034880
17.31386 9.71132 4.83063 -0.017897 -0.059017 -0.083972
16.76641 14.31491 5.64973 0.036550 0.079459 0.009998
19.24873 15.00379 4.77597 -0.004186 0.023134 -0.007436
6.68982 9.56524 8.85647 0.015193 0.020676 -0.000416
6.52491 8.63889 6.07530 0.012069 -0.031882 -0.017188
4.50322 10.18062 10.76944 0.019613 -0.014364 0.027950
17.49731 6.93953 4.38119 -0.045640 -0.030023 -0.001245
20.36623 7.35452 3.99309 -0.026739 0.007580 0.001588
15.46811 4.94883 3.43012 0.017240 0.020522 -0.015486
10.84159 10.89057 5.38503 0.002358 0.003633 0.015213
10.67174 12.57263 5.91438 -0.013211 0.032522 -0.002319
11.73278 12.57563 8.82547 0.015156 0.003754 -0.005028
10.74957 8.59671 7.61016 0.000435 0.013655 0.002109
10.53925 9.09226 9.30593 -0.012102 0.005181 -0.001198
12.10068 9.34393 8.49920 -0.001424 -0.001216 -0.005505
14.95801 10.37458 5.83845 -0.499633 -0.524697 0.046317
13.63281 9.72622 4.93568 -0.357483 -0.365784 -0.266798
13.73299 9.49799 6.70439 -0.443680 -0.562614 0.382784
14.30006 12.81139 7.68161 0.017865 -0.056697 0.060362
14.33018 12.90212 4.67807 -0.077167 -0.095296 -0.275448
7.22889 12.01155 9.54788 0.009303 0.010273 -0.008124
6.41470 11.69021 7.26918 0.006362 0.011575 -0.007383
5.81498 7.93782 10.68229 0.009844 -0.001672 0.002463
6.96269 9.98358 11.45856 0.003625 0.001576 0.009431
8.00599 7.48131 7.81790 0.002337 -0.009376 -0.009376
5.57945 7.31768 8.12919 0.006917 0.007025 -0.000105
7.33484 8.92841 5.53290 -0.008367 0.006135 0.008867
5.68399 9.10320 5.74089 0.013383 0.003589 0.006337
4.48020 11.17220 10.99553 0.005262 0.005133 -0.004862
3.66225 9.90561 10.26687 0.007446 0.001151 -0.001639
19.58571 11.88170 5.55693 0.096126 0.041649 -0.034221
18.56114 12.26394 4.17061 0.003226 -0.005561 -0.001485
15.86950 12.71929 5.68267 0.678199 1.557396 -0.025359
18.58538 9.82777 7.59989 -0.011195 -0.003278 0.028953
16.83903 9.64810 7.86484 -0.020820 0.006126 -0.011567
17.64963 11.16917 8.30422 -0.005803 0.004250 -0.008733
18.80067 15.41443 7.85374 -0.001003 -0.000689 -0.000255
20.02604 14.13097 7.72161 -0.006513 -0.000916 -0.001919
18.38924 13.74785 8.29763 0.000750 -0.000086 -0.000567
16.45530 15.23272 5.60678 0.001622 0.035212 -0.004681
19.78432 15.71920 5.15187 -0.005679 -0.003141 -0.011117
15.69246 8.46248 3.30547 -0.022843 -0.004255 -0.004326
17.99810 8.82211 2.57409 -0.004922 0.000102 0.012543
16.78705 4.79871 5.65159 -0.003789 -0.002121 -0.008673
15.08548 6.57272 5.38264 -0.017177 0.014824 0.000390
19.41186 6.55316 6.22248 -0.006069 0.007462 0.004519
19.24673 5.00342 4.33877 0.001940 0.003335 -0.004519
20.76177 8.17185 4.44780 0.014672 0.004105 0.001604
20.45435 7.41514 2.98250 0.001612 0.000400 -0.006770
14.80588 5.41654 2.81582 -0.024943 -0.005119 -0.010142
15.99334 4.24200 2.92180 0.007657 -0.025769 -0.018138
-----------------------------------------------------------------------------------
total drift: -0.005685 -0.035341 0.023882
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.6440672652 eV
energy without entropy= -382.6694326224 energy(sigma->0) = -382.65252238
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.504 0.017 2.194
3 0.680 1.537 0.018 2.235
4 0.672 1.498 0.013 2.183
5 0.672 1.507 0.017 2.196
6 0.671 1.505 0.017 2.193
7 0.667 0.957 0.332 1.955
8 0.674 0.949 0.304 1.927
9 0.673 0.965 0.275 1.913
10 0.678 0.981 0.236 1.895
11 0.679 0.980 0.237 1.896
12 0.666 0.970 0.346 1.982
13 0.672 0.958 0.316 1.946
14 0.672 0.964 0.276 1.912
15 0.679 0.982 0.236 1.897
16 0.679 0.979 0.239 1.897
17 1.245 2.946 0.011 4.201
18 1.233 2.980 0.004 4.217
19 1.244 2.942 0.010 4.196
20 1.248 2.936 0.011 4.195
21 1.250 2.990 0.011 4.251
22 1.230 2.990 0.004 4.223
23 1.241 2.955 0.010 4.205
24 1.245 2.945 0.010 4.200
25 0.975 2.190 0.006 3.171
26 0.961 2.242 0.014 3.216
27 0.964 2.233 0.014 3.210
28 0.974 2.196 0.006 3.177
29 0.960 2.242 0.014 3.216
30 0.964 2.236 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
33 0.150 0.006 0.000 0.156
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 0.167 0.003 0.000 0.170
38 0.164 0.002 0.000 0.167
39 0.166 0.002 0.000 0.169
40 0.155 0.006 0.000 0.162
41 0.156 0.006 0.000 0.163
42 0.152 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 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.156 0.007 0.000 0.164
55 0.161 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 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.154 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 0.152
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 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.13 55.86 3.04 92.03
total amount of memory used by VASP MPI-rank0 1508446. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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): 301.269
User time (sec): 296.530
System time (sec): 4.739
Elapsed time (sec): 301.636
Maximum memory used (kb): 2893988.
Average memory used (kb): N/A
Minor page faults: 243340
Major page faults: 0
Voluntary context switches: 4645