iterations/neb0_image02_iter37_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
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 05:51:18
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
NPAR = 3
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 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.257 0.399 0.261- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.505- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 17 1.65 18 1.66 2 1.87 1 1.88
8 0.158 0.537 0.229- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.344- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.616 0.573 0.455- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.452- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.581 0.319 0.381- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.576 0.365 0.575- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.272 0.524 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.66
19 0.183 0.563 0.134- 40 0.97 8 1.67
20 0.123 0.598 0.256- 41 0.97 8 1.67
21 0.613 0.582 0.346- 54 0.98 12 1.66
22 0.636 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.347- 61 0.97 13 1.68
24 0.700 0.766 0.473- 62 0.97 13 1.67
25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.461 0.554- 48 1.02 49 1.02 11 1.73
27 0.462 0.556 0.350- 51 1.02 50 1.02 10 1.73
28 0.601 0.368 0.469- 14 1.74 15 1.75 16 1.76
29 0.611 0.384 0.662- 69 1.02 70 1.02 16 1.72
30 0.616 0.256 0.343- 71 1.02 72 1.02 15 1.73
31 0.194 0.500 0.368- 1 1.10
32 0.213 0.580 0.334- 1 1.10
33 0.246 0.545 0.139- 17 0.98
34 0.252 0.375 0.327- 2 1.10
35 0.289 0.379 0.235- 2 1.10
36 0.230 0.382 0.216- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.188- 3 1.10
40 0.164 0.586 0.092- 19 0.97
41 0.095 0.586 0.282- 20 0.97
42 0.367 0.561 0.255- 9 1.49
43 0.349 0.600 0.405- 9 1.49
44 0.464 0.424 0.397- 10 1.50
45 0.442 0.459 0.248- 10 1.49
46 0.334 0.375 0.428- 11 1.49
47 0.405 0.390 0.508- 11 1.49
48 0.304 0.478 0.543- 26 1.02
49 0.351 0.492 0.598- 26 1.02
50 0.485 0.571 0.305- 27 1.02
51 0.467 0.578 0.410- 27 1.02
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.619 0.490- 4 1.10
54 0.625 0.624 0.323- 21 0.98
55 0.559 0.570 0.577- 5 1.10
56 0.537 0.542 0.473- 5 1.10
57 0.544 0.629 0.493- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.488- 6 1.10
61 0.657 0.750 0.309- 23 0.97
62 0.701 0.800 0.518- 24 0.97
63 0.657 0.416 0.355- 14 1.50
64 0.685 0.400 0.506- 14 1.49
65 0.539 0.288 0.414- 15 1.49
66 0.573 0.362 0.301- 15 1.49
67 0.539 0.414 0.583- 16 1.49
68 0.559 0.295 0.588- 16 1.49
69 0.618 0.433 0.678- 29 1.02
70 0.638 0.355 0.676- 29 1.02
71 0.640 0.268 0.299- 30 1.02
72 0.625 0.219 0.384- 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)
0.205122680 0.528884260 0.309708110
0.257017030 0.398536780 0.261313590
0.126793800 0.457460590 0.211185180
0.655180980 0.637255480 0.502675110
0.558679050 0.579405100 0.504944720
0.605119430 0.774395030 0.502816130
0.258979810 0.491697210 0.268168280
0.158350220 0.537172180 0.228894940
0.350575210 0.541087730 0.344302880
0.439624590 0.476187140 0.344451870
0.365056090 0.423906780 0.468740790
0.615671440 0.573295300 0.455316110
0.652668670 0.723878050 0.457932380
0.646025990 0.420774170 0.451562730
0.581239570 0.319315310 0.380871430
0.575912450 0.364965740 0.575372380
0.271538710 0.524231020 0.170004310
0.299195410 0.511950500 0.338813480
0.182699820 0.562764310 0.134388900
0.123096690 0.598268840 0.256355270
0.612833700 0.581732820 0.345662240
0.635618500 0.498705300 0.479247830
0.648397100 0.712979360 0.347392910
0.700204050 0.765511210 0.473170650
0.385373800 0.478226270 0.385919070
0.335655390 0.461365450 0.554067680
0.461615430 0.555877200 0.350492810
0.600747520 0.368430100 0.469320120
0.611262610 0.383976180 0.662084390
0.615787370 0.256350030 0.342889220
0.193521900 0.500251000 0.368151070
0.213072020 0.579719900 0.333688070
0.246239760 0.544934050 0.139238060
0.251816130 0.375255570 0.326927770
0.288712220 0.379385530 0.234606050
0.230250790 0.381615180 0.216487060
0.100342340 0.463841770 0.160996010
0.111177420 0.439791580 0.273335040
0.149193260 0.417624280 0.187579360
0.164199380 0.586206390 0.091500020
0.094677960 0.585785950 0.282194250
0.366986930 0.561124550 0.254620110
0.349393070 0.599800780 0.405283620
0.463616000 0.423827800 0.397031250
0.441721170 0.458777530 0.247865830
0.333634240 0.374778710 0.428189950
0.404510510 0.389511800 0.507748110
0.304080390 0.477860110 0.542702440
0.351495030 0.492158020 0.597817270
0.484671590 0.570876560 0.304931850
0.467189770 0.578393280 0.410240920
0.651106510 0.638671220 0.575747740
0.689310520 0.618794710 0.490101810
0.625492140 0.623782890 0.323474850
0.558537290 0.569816850 0.577164900
0.536922830 0.542130700 0.473066270
0.544068580 0.629146360 0.493404460
0.604375440 0.824763460 0.473212540
0.607150330 0.779989490 0.575770040
0.573037550 0.750275870 0.487654010
0.656519230 0.750325960 0.309386840
0.700636640 0.800284420 0.518099740
0.657452350 0.415661540 0.354548090
0.685234340 0.400401390 0.506368300
0.539315860 0.287732740 0.413807670
0.572928010 0.362345680 0.301318060
0.538589150 0.414091890 0.582612650
0.558950710 0.295309960 0.587763180
0.617527050 0.432693430 0.677782500
0.638252480 0.354834290 0.676297350
0.640432600 0.267569550 0.298921980
0.625293300 0.218574730 0.384105570
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)
0.20512268 0.52888426 0.30970811
0.25701703 0.39853678 0.26131359
0.12679380 0.45746059 0.21118518
0.65518098 0.63725548 0.50267511
0.55867905 0.57940510 0.50494472
0.60511943 0.77439503 0.50281613
0.25897981 0.49169721 0.26816828
0.15835022 0.53717218 0.22889494
0.35057521 0.54108773 0.34430288
0.43962459 0.47618714 0.34445187
0.36505609 0.42390678 0.46874079
0.61567144 0.57329530 0.45531611
0.65266867 0.72387805 0.45793238
0.64602599 0.42077417 0.45156273
0.58123957 0.31931531 0.38087143
0.57591245 0.36496574 0.57537238
0.27153871 0.52423102 0.17000431
0.29919541 0.51195050 0.33881348
0.18269982 0.56276431 0.13438890
0.12309669 0.59826884 0.25635527
0.61283370 0.58173282 0.34566224
0.63561850 0.49870530 0.47924783
0.64839710 0.71297936 0.34739291
0.70020405 0.76551121 0.47317065
0.38537380 0.47822627 0.38591907
0.33565539 0.46136545 0.55406768
0.46161543 0.55587720 0.35049281
0.60074752 0.36843010 0.46932012
0.61126261 0.38397618 0.66208439
0.61578737 0.25635003 0.34288922
0.19352190 0.50025100 0.36815107
0.21307202 0.57971990 0.33368807
0.24623976 0.54493405 0.13923806
0.25181613 0.37525557 0.32692777
0.28871222 0.37938553 0.23460605
0.23025079 0.38161518 0.21648706
0.10034234 0.46384177 0.16099601
0.11117742 0.43979158 0.27333504
0.14919326 0.41762428 0.18757936
0.16419938 0.58620639 0.09150002
0.09467796 0.58578595 0.28219425
0.36698693 0.56112455 0.25462011
0.34939307 0.59980078 0.40528362
0.46361600 0.42382780 0.39703125
0.44172117 0.45877753 0.24786583
0.33363424 0.37477871 0.42818995
0.40451051 0.38951180 0.50774811
0.30408039 0.47786011 0.54270244
0.35149503 0.49215802 0.59781727
0.48467159 0.57087656 0.30493185
0.46718977 0.57839328 0.41024092
0.65110651 0.63867122 0.57574774
0.68931052 0.61879471 0.49010181
0.62549214 0.62378289 0.32347485
0.55853729 0.56981685 0.57716490
0.53692283 0.54213070 0.47306627
0.54406858 0.62914636 0.49340446
0.60437544 0.82476346 0.47321254
0.60715033 0.77998949 0.57577004
0.57303755 0.75027587 0.48765401
0.65651923 0.75032596 0.30938684
0.70063664 0.80028442 0.51809974
0.65745235 0.41566154 0.35454809
0.68523434 0.40040139 0.50636830
0.53931586 0.28773274 0.41380767
0.57292801 0.36234568 0.30131806
0.53858915 0.41409189 0.58261265
0.55895071 0.29530996 0.58776318
0.61752705 0.43269343 0.67778250
0.63825248 0.35483429 0.67629735
0.64043260 0.26756955 0.29892198
0.62529330 0.21857473 0.38410557
position of ions in cartesian coordinates (Angst):
6.15368040 10.57768520 4.64562165
7.71051090 7.97073560 3.91970385
3.80381400 9.14921180 3.16777770
19.65542940 12.74510960 7.54012665
16.76037150 11.58810200 7.57417080
18.15358290 15.48790060 7.54224195
7.76939430 9.83394420 4.02252420
4.75050660 10.74344360 3.43342410
10.51725630 10.82175460 5.16454320
13.18873770 9.52374280 5.16677805
10.95168270 8.47813560 7.03111185
18.47014320 11.46590600 6.82974165
19.58006010 14.47756100 6.86898570
19.38077970 8.41548340 6.77344095
17.43718710 6.38630620 5.71307145
17.27737350 7.29931480 8.63058570
8.14616130 10.48462040 2.55006465
8.97586230 10.23901000 5.08220220
5.48099460 11.25528620 2.01583350
3.69290070 11.96537680 3.84532905
18.38501100 11.63465640 5.18493360
19.06855500 9.97410600 7.18871745
19.45191300 14.25958720 5.21089365
21.00612150 15.31022420 7.09755975
11.56121400 9.56452540 5.78878605
10.06966170 9.22730900 8.31101520
13.84846290 11.11754400 5.25739215
18.02242560 7.36860200 7.03980180
18.33787830 7.67952360 9.93126585
18.47362110 5.12700060 5.14333830
5.80565700 10.00502000 5.52226605
6.39216060 11.59439800 5.00532105
7.38719280 10.89868100 2.08857090
7.55448390 7.50511140 4.90391655
8.66136660 7.58771060 3.51909075
6.90752370 7.63230360 3.24730590
3.01027020 9.27683540 2.41494015
3.33532260 8.79583160 4.10002560
4.47579780 8.35248560 2.81369040
4.92598140 11.72412780 1.37250030
2.84033880 11.71571900 4.23291375
11.00960790 11.22249100 3.81930165
10.48179210 11.99601560 6.07925430
13.90848000 8.47655600 5.95546875
13.25163510 9.17555060 3.71798745
10.00902720 7.49557420 6.42284925
12.13531530 7.79023600 7.61622165
9.12241170 9.55720220 8.14053660
10.54485090 9.84316040 8.96725905
14.54014770 11.41753120 4.57397775
14.01569310 11.56786560 6.15361380
19.53319530 12.77342440 8.63621610
20.67931560 12.37589420 7.35152715
18.76476420 12.47565780 4.85212275
16.75611870 11.39633700 8.65747350
16.10768490 10.84261400 7.09599405
16.32205740 12.58292720 7.40106690
18.13126320 16.49526920 7.09818810
18.21450990 15.59978980 8.63655060
17.19112650 15.00551740 7.31481015
19.69557690 15.00651920 4.64080260
21.01909920 16.00568840 7.77149610
19.72357050 8.31323080 5.31822135
20.55703020 8.00802780 7.59552450
16.17947580 5.75465480 6.20711505
17.18784030 7.24691360 4.51977090
16.15767450 8.28183780 8.73918975
16.76852130 5.90619920 8.81644770
18.52581150 8.65386860 10.16673750
19.14757440 7.09668580 10.14446025
19.21297800 5.35139100 4.48382970
18.75879900 4.37149460 5.76158355
--------------------------------------------------------------------------------------------------------
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 563013. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7981. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. 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 2389
Maximum index for augmentation-charges 1427 (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 : 330
total energy-change (2. order) : 0.1448068E+04 (-0.4419383E+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 = 13989.75011134
-Hartree energ DENC = -19508.08076875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77917083
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01009011
eigenvalues EBANDS = -1103.24069844
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.06785727 eV
energy without entropy = 1448.05776716 energy(sigma->0) = 1448.06449390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223697E+04 (-0.1146854E+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 = 13989.75011134
-Hartree energ DENC = -19508.08076875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77917083
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05592589
eigenvalues EBANDS = -2326.98313365
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.37125784 eV
energy without entropy = 224.31533195 energy(sigma->0) = 224.35261588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5873093E+03 (-0.5841702E+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 = 13989.75011134
-Hartree energ DENC = -19508.08076875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77917083
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03503367
eigenvalues EBANDS = -2914.27158684
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.93808756 eV
energy without entropy = -362.97312124 energy(sigma->0) = -362.94976545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7053648E+02 (-0.7030287E+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 = 13989.75011134
-Hartree energ DENC = -19508.08076875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77917083
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03943544
eigenvalues EBANDS = -2984.81246903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.47456798 eV
energy without entropy = -433.51400342 energy(sigma->0) = -433.48771313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1583375E+01 (-0.1580782E+01)
number of electron 184.0000040 magnetization
augmentation part 8.2865370 magnetization
Broyden mixing:
rms(total) = 0.42618E+01 rms(broyden)= 0.42594E+01
rms(prec ) = 0.44220E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13989.75011134
-Hartree energ DENC = -19508.08076875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77917083
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03966878
eigenvalues EBANDS = -2986.39607724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.05794286 eV
energy without entropy = -435.09761164 energy(sigma->0) = -435.07116579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4597312E+02 (-0.1480716E+02)
number of electron 184.0000037 magnetization
augmentation part 6.3919240 magnetization
Broyden mixing:
rms(total) = 0.20787E+01 rms(broyden)= 0.20779E+01
rms(prec ) = 0.21170E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13989.75011134
-Hartree energ DENC = -19936.89588193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.09079144
PAW double counting = 10124.86188311 -9979.37189153
entropy T*S EENTRO = 0.04986192
eigenvalues EBANDS = -2531.81140584
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08482590 eV
energy without entropy = -389.13468781 energy(sigma->0) = -389.10144654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3476026E+01 (-0.1312878E+01)
number of electron 184.0000038 magnetization
augmentation part 6.1009794 magnetization
Broyden mixing:
rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01
rms(prec ) = 0.10653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2902
1.2902 1.2902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13989.75011134
-Hartree energ DENC = -20079.61471075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.30420530
PAW double counting = 15018.86631854 -14874.09855207
entropy T*S EENTRO = 0.03967205
eigenvalues EBANDS = -2393.09754958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60879958 eV
energy without entropy = -385.64847163 energy(sigma->0) = -385.62202359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1464427E+01 (-0.2189507E+00)
number of electron 184.0000039 magnetization
augmentation part 6.1950601 magnetization
Broyden mixing:
rms(total) = 0.42756E+00 rms(broyden)= 0.42751E+00
rms(prec ) = 0.44659E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
2.2624 1.0721 1.0721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13989.75011134
-Hartree energ DENC = -20153.01681521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.31313617
PAW double counting = 17250.68212164 -17106.12574749
entropy T*S EENTRO = 0.04233495
eigenvalues EBANDS = -2322.03121925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14437226 eV
energy without entropy = -384.18670721 energy(sigma->0) = -384.15848391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5779667E+00 (-0.6247011E-01)
number of electron 184.0000038 magnetization
augmentation part 6.1710194 magnetization
Broyden mixing:
rms(total) = 0.10245E+00 rms(broyden)= 0.10233E+00
rms(prec ) = 0.12264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3377
2.3162 1.0177 1.0177 0.9990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13989.75011134
-Hartree energ DENC = -20235.33434971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44080794
PAW double counting = 18912.62519780 -18768.36916350
entropy T*S EENTRO = 0.05189003
eigenvalues EBANDS = -2242.97260503
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56640553 eV
energy without entropy = -383.61829556 energy(sigma->0) = -383.58370221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4834554E-01 (-0.2158547E-01)
number of electron 184.0000038 magnetization
augmentation part 6.1561119 magnetization
Broyden mixing:
rms(total) = 0.11285E+00 rms(broyden)= 0.11265E+00
rms(prec ) = 0.13130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1915
2.2759 1.2567 0.9962 0.9962 0.4323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13989.75011134
-Hartree energ DENC = -20255.51705859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.03759536
PAW double counting = 19011.05098781 -18866.77356441
entropy T*S EENTRO = 0.05469752
eigenvalues EBANDS = -2223.36253461
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51805999 eV
energy without entropy = -383.57275751 energy(sigma->0) = -383.53629249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1890553E-01 (-0.2977320E-01)
number of electron 184.0000038 magnetization
augmentation part 6.1567654 magnetization
Broyden mixing:
rms(total) = 0.82987E-01 rms(broyden)= 0.82670E-01
rms(prec ) = 0.99179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1672
2.1967 1.5792 1.0783 1.0783 0.7834 0.2873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13989.75011134
-Hartree energ DENC = -20263.58402932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.15270175
PAW double counting = 18993.33921488 -18849.02595359
entropy T*S EENTRO = 0.05307901
eigenvalues EBANDS = -2215.42598411
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49915445 eV
energy without entropy = -383.55223346 energy(sigma->0) = -383.51684746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2010767E-01 (-0.9198376E-02)
number of electron 184.0000038 magnetization
augmentation part 6.1556956 magnetization
Broyden mixing:
rms(total) = 0.77669E-01 rms(broyden)= 0.77504E-01
rms(prec ) = 0.91302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0935
2.1221 1.8058 1.1170 1.1170 0.8464 0.3229 0.3229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13989.75011134
-Hartree energ DENC = -20277.43515508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.38211002
PAW double counting = 18983.47083909 -18839.10542946
entropy T*S EENTRO = 0.05172859
eigenvalues EBANDS = -2201.83495687
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47904679 eV
energy without entropy = -383.53077538 energy(sigma->0) = -383.49628965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1502753E-01 (-0.7961783E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1560421 magnetization
Broyden mixing:
rms(total) = 0.38828E-01 rms(broyden)= 0.38686E-01
rms(prec ) = 0.52983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2174
2.5818 2.5818 1.0939 1.0939 0.8702 0.8702 0.3507 0.2965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13989.75011134
-Hartree energ DENC = -20285.18607384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51469292
PAW double counting = 18982.01165707 -18837.62577485
entropy T*S EENTRO = 0.05074869
eigenvalues EBANDS = -2194.22108618
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46401926 eV
energy without entropy = -383.51476795 energy(sigma->0) = -383.48093549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1349607E-01 (-0.2151783E-02)
number of electron 184.0000038 magnetization
augmentation part 6.1526298 magnetization
Broyden mixing:
rms(total) = 0.24281E-01 rms(broyden)= 0.24171E-01
rms(prec ) = 0.33526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1918
2.6803 2.6803 1.0204 1.0204 0.9936 0.9936 0.6785 0.3706 0.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13989.75011134
-Hartree energ DENC = -20309.05997943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91246503
PAW double counting = 18967.30381135 -18822.86288245
entropy T*S EENTRO = 0.04881054
eigenvalues EBANDS = -2170.78456518
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45052319 eV
energy without entropy = -383.49933373 energy(sigma->0) = -383.46679337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3955826E-02 (-0.1291796E-02)
number of electron 184.0000038 magnetization
augmentation part 6.1491911 magnetization
Broyden mixing:
rms(total) = 0.22932E-01 rms(broyden)= 0.22869E-01
rms(prec ) = 0.30271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1641
3.0305 2.5258 1.1266 1.1266 1.0322 0.8343 0.8343 0.4220 0.4220 0.2869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13989.75011134
-Hartree energ DENC = -20316.75261522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01620878
PAW double counting = 18958.66763800 -18814.22386109
entropy T*S EENTRO = 0.05023859
eigenvalues EBANDS = -2163.20390502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45447902 eV
energy without entropy = -383.50471761 energy(sigma->0) = -383.47122521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4602653E-02 (-0.6361206E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1492584 magnetization
Broyden mixing:
rms(total) = 0.20056E-01 rms(broyden)= 0.19976E-01
rms(prec ) = 0.25967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1963
3.4244 2.4935 1.2433 1.2433 1.0142 1.0142 0.8515 0.8515 0.2846 0.3692
0.3692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13989.75011134
-Hartree energ DENC = -20322.40222706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06701372
PAW double counting = 18948.00755673 -18803.55564040
entropy T*S EENTRO = 0.04886903
eigenvalues EBANDS = -2157.61647063
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45908167 eV
energy without entropy = -383.50795070 energy(sigma->0) = -383.47537135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1004198E-01 (-0.4820866E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1491851 magnetization
Broyden mixing:
rms(total) = 0.12441E-01 rms(broyden)= 0.12397E-01
rms(prec ) = 0.16193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3429
4.4826 2.5437 2.3116 1.0823 1.0823 0.9989 0.9989 0.7989 0.7989 0.2845
0.3660 0.3660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13989.75011134
-Hartree energ DENC = -20331.75733548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14057557
PAW double counting = 18928.33804567 -18783.87760005
entropy T*S EENTRO = 0.05021396
eigenvalues EBANDS = -2148.35484025
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46912365 eV
energy without entropy = -383.51933761 energy(sigma->0) = -383.48586164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1206534E-01 (-0.4745406E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1486383 magnetization
Broyden mixing:
rms(total) = 0.89089E-02 rms(broyden)= 0.88902E-02
rms(prec ) = 0.10651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3331
4.8110 2.5468 2.3673 1.1555 1.0493 1.0493 0.8575 0.8575 0.8438 0.7712
0.2846 0.3681 0.3681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13989.75011134
-Hartree energ DENC = -20340.99263525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19897166
PAW double counting = 18914.80509422 -18770.34338433
entropy T*S EENTRO = 0.05005176
eigenvalues EBANDS = -2139.19110399
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48118899 eV
energy without entropy = -383.53124075 energy(sigma->0) = -383.49787291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6575530E-02 (-0.1808036E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1491051 magnetization
Broyden mixing:
rms(total) = 0.73119E-02 rms(broyden)= 0.72979E-02
rms(prec ) = 0.84212E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3390
5.1046 2.4976 2.4976 1.0531 1.0531 1.1193 1.0964 1.0964 0.8095 0.6995
0.6995 0.2846 0.3676 0.3676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13989.75011134
-Hartree energ DENC = -20342.81325050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19923349
PAW double counting = 18916.25004568 -18771.78847126
entropy T*S EENTRO = 0.04959168
eigenvalues EBANDS = -2137.37673054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48776452 eV
energy without entropy = -383.53735620 energy(sigma->0) = -383.50429508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5531159E-02 (-0.3289795E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1483168 magnetization
Broyden mixing:
rms(total) = 0.52842E-02 rms(broyden)= 0.52823E-02
rms(prec ) = 0.62246E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4180
5.9455 2.6859 2.4822 1.6419 1.2210 1.2210 0.9584 0.9584 0.7798 0.7798
0.7879 0.7879 0.2846 0.3679 0.3679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13989.75011134
-Hartree energ DENC = -20344.08629751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20206224
PAW double counting = 18923.78597523 -18779.32555206
entropy T*S EENTRO = 0.04968407
eigenvalues EBANDS = -2136.11098458
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49329568 eV
energy without entropy = -383.54297975 energy(sigma->0) = -383.50985703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6439879E-02 (-0.3424515E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1482937 magnetization
Broyden mixing:
rms(total) = 0.28884E-02 rms(broyden)= 0.28832E-02
rms(prec ) = 0.35166E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4935
6.8456 3.0847 2.3511 1.9542 1.1199 1.1199 1.1461 1.0457 0.9349 0.9349
0.8390 0.7499 0.7499 0.2846 0.3679 0.3679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13989.75011134
-Hartree energ DENC = -20345.49384597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19343300
PAW double counting = 18927.50340803 -18783.04139099
entropy T*S EENTRO = 0.04965111
eigenvalues EBANDS = -2134.70280766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49973556 eV
energy without entropy = -383.54938667 energy(sigma->0) = -383.51628593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4060382E-02 (-0.2584591E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1485562 magnetization
Broyden mixing:
rms(total) = 0.19420E-02 rms(broyden)= 0.19402E-02
rms(prec ) = 0.23941E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4910
7.0282 3.2217 2.3738 1.8593 1.2637 1.2637 1.1285 1.1285 0.9043 0.9043
0.8452 0.8452 0.7800 0.7800 0.2846 0.3679 0.3679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13989.75011134
-Hartree energ DENC = -20346.11024099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18590482
PAW double counting = 18928.84360224 -18784.38031010
entropy T*S EENTRO = 0.04974668
eigenvalues EBANDS = -2134.08431553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50379594 eV
energy without entropy = -383.55354263 energy(sigma->0) = -383.52037817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2088601E-02 (-0.6914231E-05)
number of electron 184.0000038 magnetization
augmentation part 6.1484254 magnetization
Broyden mixing:
rms(total) = 0.11381E-02 rms(broyden)= 0.11342E-02
rms(prec ) = 0.14874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5772
7.5119 3.7914 2.4229 2.4229 1.3793 1.3793 1.2395 1.2395 0.9413 0.9413
0.7622 0.7622 0.9068 0.8338 0.8338 0.2846 0.3679 0.3679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13989.75011134
-Hartree energ DENC = -20346.25423611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18284453
PAW double counting = 18930.94444173 -18786.48143258
entropy T*S EENTRO = 0.04963434
eigenvalues EBANDS = -2133.93895339
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50588454 eV
energy without entropy = -383.55551889 energy(sigma->0) = -383.52242932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2236166E-02 (-0.1396812E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1483417 magnetization
Broyden mixing:
rms(total) = 0.16097E-02 rms(broyden)= 0.16071E-02
rms(prec ) = 0.18265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6238
7.8184 4.5599 2.5136 2.5136 1.5131 1.5131 1.2061 0.9622 0.9622 1.0679
1.0679 0.8725 0.8578 0.8578 0.7728 0.7728 0.2846 0.3679 0.3679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13989.75011134
-Hartree energ DENC = -20346.37383029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17702910
PAW double counting = 18932.51236172 -18788.04906174
entropy T*S EENTRO = 0.04961826
eigenvalues EBANDS = -2133.81605469
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50812071 eV
energy without entropy = -383.55773896 energy(sigma->0) = -383.52466013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.6563058E-03 (-0.2653753E-05)
number of electron 184.0000038 magnetization
augmentation part 6.1482939 magnetization
Broyden mixing:
rms(total) = 0.77710E-03 rms(broyden)= 0.77592E-03
rms(prec ) = 0.88526E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6124
7.9393 4.6381 2.5736 2.5736 1.5898 1.5898 1.0309 1.0309 1.1112 1.1112
1.0397 0.9369 0.9369 0.7630 0.7630 0.7995 0.7995 0.2846 0.3679 0.3679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13989.75011134
-Hartree energ DENC = -20346.45668472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17666050
PAW double counting = 18932.15670296 -18787.69359325
entropy T*S EENTRO = 0.04965178
eigenvalues EBANDS = -2133.73333122
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50877701 eV
energy without entropy = -383.55842879 energy(sigma->0) = -383.52532761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2400075E-03 (-0.7443734E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1483180 magnetization
Broyden mixing:
rms(total) = 0.53948E-03 rms(broyden)= 0.53921E-03
rms(prec ) = 0.63451E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6307
8.0051 4.9231 2.6450 2.6450 1.7261 1.4520 1.4520 1.2317 1.2317 0.9618
0.9618 0.9752 0.9752 0.7681 0.7681 0.8287 0.8368 0.8368 0.2846 0.3679
0.3679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13989.75011134
-Hartree energ DENC = -20346.48943761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17634623
PAW double counting = 18930.90304778 -18786.43984868
entropy T*S EENTRO = 0.04965502
eigenvalues EBANDS = -2133.70059669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50901702 eV
energy without entropy = -383.55867204 energy(sigma->0) = -383.52556869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2186934E-03 (-0.6463740E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1483422 magnetization
Broyden mixing:
rms(total) = 0.33159E-03 rms(broyden)= 0.32993E-03
rms(prec ) = 0.38650E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6683
8.3200 5.2718 2.8205 2.6796 1.9347 1.6852 1.6852 1.0210 1.0210 1.1318
1.1318 0.9282 0.9282 0.9719 0.9719 0.7663 0.7663 0.8230 0.8230 0.2846
0.3679 0.3679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13989.75011134
-Hartree energ DENC = -20346.52472510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17650391
PAW double counting = 18930.17343471 -18785.71025084
entropy T*S EENTRO = 0.04968264
eigenvalues EBANDS = -2133.66569797
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50923571 eV
energy without entropy = -383.55891835 energy(sigma->0) = -383.52579659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1422627E-03 (-0.4126697E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1483485 magnetization
Broyden mixing:
rms(total) = 0.33051E-03 rms(broyden)= 0.33016E-03
rms(prec ) = 0.36918E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6980
8.5164 5.6265 3.0443 2.3698 2.2542 2.2542 1.3092 1.3092 1.2406 0.9737
0.9737 1.0762 1.0762 1.0477 0.7672 0.7672 0.8611 0.8611 0.8525 0.8525
0.2846 0.3679 0.3679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13989.75011134
-Hartree energ DENC = -20346.56022094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17679867
PAW double counting = 18930.00815840 -18785.54504457
entropy T*S EENTRO = 0.04968674
eigenvalues EBANDS = -2133.63057321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50937798 eV
energy without entropy = -383.55906472 energy(sigma->0) = -383.52594022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6964405E-04 (-0.3076209E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1483282 magnetization
Broyden mixing:
rms(total) = 0.19810E-03 rms(broyden)= 0.19794E-03
rms(prec ) = 0.22374E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7046
8.6277 5.8127 3.3591 2.3750 2.3750 1.7657 1.4894 1.4894 1.4038 0.9886
0.9886 1.1165 1.0683 1.0683 0.9665 0.9665 0.7655 0.7655 0.8471 0.8252
0.8252 0.2846 0.3679 0.3679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13989.75011134
-Hartree energ DENC = -20346.57797531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17714045
PAW double counting = 18930.36404274 -18785.90107965
entropy T*S EENTRO = 0.04967920
eigenvalues EBANDS = -2133.61307199
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50944762 eV
energy without entropy = -383.55912682 energy(sigma->0) = -383.52600736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3280873E-04 (-0.1482372E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1483207 magnetization
Broyden mixing:
rms(total) = 0.14878E-03 rms(broyden)= 0.14864E-03
rms(prec ) = 0.16482E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7075
8.6956 5.9482 3.4130 2.4001 2.4001 1.7601 1.7601 1.3775 1.3775 1.3792
1.1846 1.1846 0.9721 0.9721 0.2846 0.3679 0.3679 0.7662 0.7662 0.9706
0.9706 0.8471 0.8471 0.8776 0.7958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13989.75011134
-Hartree energ DENC = -20346.58101948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17708305
PAW double counting = 18930.31520086 -18785.85222392
entropy T*S EENTRO = 0.04967940
eigenvalues EBANDS = -2133.61001728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50948043 eV
energy without entropy = -383.55915983 energy(sigma->0) = -383.52604023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1950527E-04 (-0.7449172E-07)
number of electron 184.0000038 magnetization
augmentation part 6.1483212 magnetization
Broyden mixing:
rms(total) = 0.75273E-04 rms(broyden)= 0.75115E-04
rms(prec ) = 0.86272E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7611
8.7333 6.5060 4.1654 2.7403 2.5151 1.7238 1.7238 1.8238 1.3810 1.3810
0.9742 0.9742 0.7663 0.7663 0.9504 0.9504 1.0813 1.0813 1.0013 1.0013
0.8424 0.8424 0.8428 0.3679 0.3679 0.2846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13989.75011134
-Hartree energ DENC = -20346.57945585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17693180
PAW double counting = 18930.40684397 -18785.94382744
entropy T*S EENTRO = 0.04967710
eigenvalues EBANDS = -2133.61148644
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50949994 eV
energy without entropy = -383.55917703 energy(sigma->0) = -383.52605897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1602967E-04 (-0.6924133E-07)
number of electron 184.0000038 magnetization
augmentation part 6.1483210 magnetization
Broyden mixing:
rms(total) = 0.58491E-04 rms(broyden)= 0.58391E-04
rms(prec ) = 0.64221E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7465
8.7993 6.6266 4.2558 2.6724 2.4958 1.7797 1.7797 1.5524 1.5524 1.4619
0.2846 0.3679 0.3679 0.9826 0.9826 1.1803 1.1803 0.7663 0.7663 1.0070
1.0070 0.9955 0.9955 0.8396 0.8396 0.8084 0.8084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13989.75011134
-Hartree energ DENC = -20346.58416950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17693348
PAW double counting = 18930.39321636 -18785.93018694
entropy T*S EENTRO = 0.04967444
eigenvalues EBANDS = -2133.60680074
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50951596 eV
energy without entropy = -383.55919041 energy(sigma->0) = -383.52607411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3136523E-05 (-0.2087852E-07)
number of electron 184.0000038 magnetization
augmentation part 6.1483210 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13989.75011134
-Hartree energ DENC = -20346.58457300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17688881
PAW double counting = 18930.32413996 -18785.86109238
entropy T*S EENTRO = 0.04967549
eigenvalues EBANDS = -2133.60637492
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50951910 eV
energy without entropy = -383.55919460 energy(sigma->0) = -383.52607760
--------------------------------------------------------------------------------------------------------
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 -57.5956 2 -57.4209 3 -57.9738 4 -57.6495 5 -57.5700
6 -58.0242 7 -93.0767 8 -93.5277 9 -93.0524 10 -92.7899
11 -92.7766 12 -93.1793 13 -93.5769 14 -93.1403 15 -92.8089
16 -92.8063 17 -79.3766 18 -79.7142 19 -80.4337 20 -80.2547
21 -79.4994 22 -79.8239 23 -80.4909 24 -80.2969 25 -71.9816
26 -72.2270 27 -72.2618 28 -71.9458 29 -72.1804 30 -72.3184
31 -41.7161 32 -41.6232 33 -43.4273 34 -41.2192 35 -41.1742
36 -41.2798 37 -41.7689 38 -41.8026 39 -41.7377 40 -44.7559
41 -44.6953 42 -39.7677 43 -39.7564 44 -39.7052 45 -39.7874
46 -39.7096 47 -39.8156 48 -42.9226 49 -42.9360 50 -42.9219
51 -42.9789 52 -41.7724 53 -41.6821 54 -43.5312 55 -41.3809
56 -41.3222 57 -41.4617 58 -41.8154 59 -41.8471 60 -41.7955
61 -44.8094 62 -44.7461 63 -39.8929 64 -39.8415 65 -39.8226
66 -39.7928 67 -39.7522 68 -39.7879 69 -42.8981 70 -42.9034
71 -43.0431 72 -43.0506
E-fermi : -5.1944 XC(G=0): -1.0366 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0554 2.00000
2 -25.0109 2.00000
3 -24.5117 2.00000
4 -24.4585 2.00000
5 -24.1592 2.00000
6 -24.0629 2.00000
7 -23.6514 2.00000
8 -23.5340 2.00000
9 -20.5224 2.00000
10 -20.5176 2.00000
11 -20.3282 2.00000
12 -20.3269 2.00000
13 -19.5669 2.00000
14 -19.5404 2.00000
15 -17.2959 2.00000
16 -17.2347 2.00000
17 -16.8054 2.00000
18 -16.7075 2.00000
19 -16.4023 2.00000
20 -16.2819 2.00000
21 -13.7150 2.00000
22 -13.5987 2.00000
23 -13.3734 2.00000
24 -13.2391 2.00000
25 -12.8116 2.00000
26 -12.7654 2.00000
27 -12.5594 2.00000
28 -12.5163 2.00000
29 -12.2638 2.00000
30 -12.1522 2.00000
31 -11.7048 2.00000
32 -11.6343 2.00000
33 -11.4472 2.00000
34 -11.3501 2.00000
35 -11.3110 2.00000
36 -11.3012 2.00000
37 -10.5663 2.00000
38 -10.5241 2.00000
39 -10.2430 2.00000
40 -10.1859 2.00000
41 -10.0062 2.00000
42 -9.9329 2.00000
43 -9.8540 2.00000
44 -9.7915 2.00000
45 -9.6582 2.00000
46 -9.6318 2.00000
47 -9.5597 2.00000
48 -9.4950 2.00000
49 -9.4573 2.00000
50 -9.3919 2.00000
51 -9.2799 2.00000
52 -9.1781 2.00000
53 -9.1542 2.00000
54 -9.0973 2.00000
55 -9.0808 2.00000
56 -8.9508 2.00000
57 -8.8009 2.00000
58 -8.7253 2.00000
59 -8.6433 2.00000
60 -8.6404 2.00000
61 -8.4767 2.00000
62 -8.4470 2.00000
63 -8.2298 2.00000
64 -8.1916 2.00000
65 -8.1072 2.00000
66 -8.0822 2.00000
67 -7.9329 2.00000
68 -7.9288 2.00000
69 -7.8502 2.00000
70 -7.8000 2.00000
71 -7.5307 2.00000
72 -7.4735 2.00000
73 -7.4286 2.00000
74 -7.3557 2.00000
75 -7.1882 2.00000
76 -7.0939 2.00000
77 -7.0738 2.00000
78 -7.0387 2.00000
79 -6.8743 2.00000
80 -6.8559 2.00000
81 -6.7670 2.00000
82 -6.7359 2.00000
83 -6.7030 2.00000
84 -6.5734 2.00000
85 -6.1000 2.00000
86 -6.0478 2.00000
87 -5.9613 2.00000
88 -5.9016 2.00001
89 -5.4037 2.05859
90 -5.3918 2.04738
91 -5.3577 1.98821
92 -5.3306 1.90581
93 -0.8316 -0.00000
94 -0.7694 -0.00000
95 -0.3749 -0.00000
96 -0.3350 -0.00000
97 -0.2037 -0.00000
98 -0.1072 -0.00000
99 -0.0595 -0.00000
100 -0.0390 -0.00000
101 0.1434 0.00000
102 0.2420 0.00000
103 0.2867 0.00000
104 0.3343 0.00000
105 0.3773 0.00000
106 0.4077 0.00000
107 0.5143 0.00000
108 0.5239 0.00000
109 0.5466 0.00000
110 0.6035 0.00000
111 0.6372 0.00000
112 0.6623 0.00000
113 0.6760 0.00000
114 0.6990 0.00000
115 0.7512 0.00000
116 0.7679 0.00000
117 0.8026 0.00000
118 0.8163 0.00000
119 0.8317 0.00000
120 0.8470 0.00000
121 0.9082 0.00000
122 0.9221 0.00000
123 0.9232 0.00000
124 1.0421 0.00000
125 1.0512 0.00000
126 1.0822 0.00000
127 1.0973 0.00000
128 1.1124 0.00000
129 1.1491 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
10.180 13.538 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.538 18.001 0.002 0.004 -0.001 -0.005 -0.014 0.004
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.311 0.005 -0.002 8.436
-0.004 -0.005 8.447 -0.003 0.005 -18.665 0.005 -0.010
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.656 0.003
0.003 0.004 0.005 -0.002 8.436 -0.010 0.003 -18.643
total augmentation occupancy for first ion, spin component: 1
7.254 -3.074 0.099 0.202 -0.034 0.015 0.031 -0.006
-3.074 1.330 -0.075 -0.159 0.033 -0.008 -0.017 0.003
0.099 -0.075 1.591 -0.000 -0.004 0.137 -0.003 0.006
0.202 -0.159 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.034 0.033 -0.004 0.001 1.600 0.006 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.003 0.006 -0.002 0.124 0.001 -0.000 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 5038.03321 3709.56508 5242.13902 608.01231 -449.08566 1362.80148
Hartree 7030.89839 5838.49954 7477.18809 509.36385 -377.84835 1319.54203
E(xc) -723.84039 -724.06475 -723.87900 0.28566 -0.30174 -0.09899
Local -14060.96192-11536.94460-14686.32161 -1109.32855 805.32916 -2684.49490
n-local -65.32890 -62.90685 -64.64130 -0.17116 -0.12161 -1.46935
augment 10.98155 10.20926 10.07174 -0.35461 1.45872 -0.03044
Kinetic 2746.37602 2741.80278 2721.59650 -7.54752 20.57993 3.73916
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0792994 -11.0768035 -11.0838093 0.2599803 0.0104486 -0.0110187
in kB -1.9723336 -1.9718893 -1.9731365 0.0462816 0.0018601 -0.0019615
external PRESSURE = -1.9724531 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
-----------------------------------------------------------------------------------------------
0.944E+02 -.316E+02 -.106E+03 -.933E+02 0.303E+02 0.103E+03 -.109E+01 0.133E+01 0.330E+01 0.284E-05 -.162E-04 0.700E-04
0.537E+02 0.182E+03 0.268E+02 -.534E+02 -.179E+03 -.265E+02 -.335E+00 -.306E+01 -.291E+00 0.333E-04 -.323E-04 0.116E-04
0.151E+03 0.112E+03 0.246E+02 -.149E+03 -.109E+03 -.244E+02 -.166E+01 -.255E+01 -.255E+00 -.179E-04 0.161E-04 0.104E-04
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0.829E+02 -.547E+02 -.897E+02 -.800E+02 0.542E+02 0.885E+02 -.288E+01 0.532E+00 0.117E+01 0.254E-04 -.105E-04 0.507E-04
0.550E+02 -.148E+03 -.634E+02 -.528E+02 0.146E+03 0.621E+02 -.222E+01 0.166E+01 0.123E+01 -.313E-06 -.780E-04 0.678E-04
0.799E+02 0.538E+02 -.270E+01 -.822E+02 -.557E+02 0.104E+01 0.231E+01 0.188E+01 0.166E+01 0.662E-04 0.978E-05 0.691E-04
0.113E+03 0.229E+02 -.217E+02 -.114E+03 -.257E+02 0.233E+02 0.141E+00 0.284E+01 -.161E+01 -.382E-04 -.304E-04 0.476E-04
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0.567E+02 0.971E+02 0.866E+02 -.586E+02 -.974E+02 -.883E+02 0.181E+01 0.377E+00 0.154E+01 0.349E-06 0.838E-04 0.806E-04
0.811E+02 0.109E+03 -.988E+02 -.824E+02 -.109E+03 0.101E+03 0.133E+01 0.165E+00 -.187E+01 0.154E-03 0.212E-04 0.511E-04
-.905E+02 -.629E+02 0.261E+03 0.126E+03 0.595E+02 -.271E+03 -.358E+02 0.342E+01 0.105E+02 0.365E-04 -.568E-04 0.278E-04
0.690E+02 -.556E+02 -.102E+03 -.759E+02 0.525E+02 0.120E+03 0.681E+01 0.310E+01 -.174E+02 -.689E-05 0.121E-04 0.217E-04
0.601E+02 -.110E+03 0.243E+03 -.264E+02 0.101E+03 -.242E+03 -.338E+02 0.916E+01 -.137E+01 -.105E-04 -.105E-03 0.193E-05
0.229E+03 -.228E+03 -.527E+02 -.213E+03 0.262E+03 0.445E+02 -.159E+02 -.333E+02 0.824E+01 0.179E-04 -.109E-03 0.109E-03
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-.305E+03 -.171E+03 -.270E+02 0.331E+03 0.158E+03 0.326E+01 -.262E+02 0.136E+02 0.237E+02 -.762E-04 -.162E-03 -.915E-05
-.140E+02 0.480E+02 -.684E+01 0.139E+02 -.496E+02 0.731E+01 0.110E+00 0.152E+01 -.458E+00 -.204E-04 0.298E-05 -.169E-04
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-.547E+01 -.120E+03 0.637E+02 -.815E+01 0.120E+03 -.685E+02 0.136E+02 0.144E-01 0.474E+01 0.263E-04 0.413E-04 -.343E-04
-.329E+02 0.125E+03 0.564E+00 0.320E+02 -.126E+03 -.202E+00 0.950E+00 0.695E+00 -.348E+00 0.869E-04 -.167E-04 0.667E-04
-.638E+02 0.773E+02 -.208E+03 0.510E+02 -.824E+02 0.213E+03 0.130E+02 0.524E+01 -.523E+01 -.121E-04 -.205E-04 -.649E-04
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0.430E+02 0.277E+02 -.719E+02 -.447E+02 -.304E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.906E-05 0.129E-05 0.251E-04
0.801E+01 -.738E+02 -.425E+02 -.687E+01 0.787E+02 0.443E+02 -.115E+01 -.485E+01 -.177E+01 0.647E-07 -.213E-05 0.223E-04
0.443E+02 -.474E+02 0.773E+02 -.504E+02 0.508E+02 -.813E+02 0.610E+01 -.345E+01 0.395E+01 0.204E-05 -.472E-05 -.993E-05
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-.371E+02 0.599E+02 0.336E+02 0.418E+02 -.618E+02 -.355E+02 -.465E+01 0.191E+01 0.196E+01 0.189E-04 -.180E-04 -.261E-05
0.486E+02 0.581E+02 0.411E+02 -.525E+02 -.598E+02 -.444E+02 0.386E+01 0.170E+01 0.328E+01 0.171E-05 -.148E-04 -.952E-05
0.710E+02 0.142E+02 0.469E+02 -.748E+02 -.136E+02 -.506E+02 0.387E+01 -.568E+00 0.368E+01 0.213E-05 0.222E-05 0.158E-05
0.559E+02 0.405E+02 -.475E+02 -.582E+02 -.423E+02 0.520E+02 0.228E+01 0.178E+01 -.450E+01 -.256E-05 0.854E-05 0.105E-04
0.221E+01 0.677E+02 0.276E+02 0.103E+01 -.716E+02 -.294E+02 -.325E+01 0.393E+01 0.175E+01 -.512E-05 0.782E-05 0.219E-06
0.635E+02 -.608E+02 0.928E+02 -.681E+02 0.648E+02 -.984E+02 0.457E+01 -.406E+01 0.561E+01 -.130E-04 -.429E-05 -.233E-04
0.112E+03 0.516E+00 -.447E+02 -.120E+03 -.240E+01 0.481E+02 0.736E+01 0.189E+01 -.334E+01 0.264E-05 -.121E-04 0.220E-04
-.134E+02 -.345E+02 0.483E+02 0.144E+02 0.354E+02 -.512E+02 -.103E+01 -.871E+00 0.287E+01 0.540E-05 0.464E-05 0.310E-05
0.705E+01 -.626E+02 -.270E+02 -.712E+01 0.651E+02 0.290E+02 0.634E-01 -.246E+01 -.190E+01 -.543E-06 -.850E-06 0.893E-06
-.154E+02 0.411E+02 -.848E+01 0.169E+02 -.433E+02 0.101E+02 -.149E+01 0.214E+01 -.160E+01 0.730E-05 -.127E-04 -.195E-05
-.805E+01 0.227E+02 0.557E+02 0.816E+01 -.235E+02 -.587E+02 -.120E+00 0.736E+00 0.300E+01 0.134E-04 -.145E-05 -.109E-04
0.251E+02 0.597E+02 -.138E+01 -.270E+02 -.617E+02 0.124E+00 0.194E+01 0.204E+01 0.125E+01 0.100E-04 -.140E-04 -.672E-05
-.180E+02 0.436E+02 -.310E+02 0.204E+02 -.451E+02 0.323E+02 -.247E+01 0.147E+01 -.123E+01 0.680E-05 -.999E-05 -.717E-05
0.853E+02 -.191E+02 -.256E+02 -.921E+02 0.214E+02 0.244E+02 0.674E+01 -.225E+01 0.116E+01 -.459E-04 0.245E-04 -.610E-05
-.189E+02 -.438E+02 -.780E+02 0.223E+02 0.480E+02 0.827E+02 -.334E+01 -.426E+01 -.471E+01 0.263E-04 0.385E-04 0.309E-04
-.439E+02 -.386E+02 0.675E+02 0.488E+02 0.407E+02 -.724E+02 -.484E+01 -.217E+01 0.489E+01 -.173E-04 -.318E-05 0.459E-05
-.317E+01 -.545E+02 -.595E+02 0.427E+01 0.577E+02 0.658E+02 -.111E+01 -.325E+01 -.633E+01 -.686E-05 -.920E-05 -.274E-04
-.200E+02 -.101E+02 -.856E+02 0.195E+02 0.102E+02 0.909E+02 0.543E+00 -.901E-01 -.524E+01 -.571E-05 -.491E-05 0.111E-04
-.932E+02 0.160E+02 -.760E+01 0.981E+02 -.178E+02 0.674E+01 -.490E+01 0.179E+01 0.853E+00 -.911E-05 -.141E-04 -.568E-05
-.363E+02 -.619E+02 0.746E+02 0.393E+02 0.687E+02 -.775E+02 -.305E+01 -.682E+01 0.292E+01 0.178E-04 0.944E-05 -.263E-04
0.156E+02 -.398E+01 -.806E+02 -.157E+02 0.301E+01 0.859E+02 0.744E-01 0.961E+00 -.529E+01 0.631E-06 -.317E-05 0.324E-04
0.442E+02 0.255E+02 0.640E+01 -.474E+02 -.292E+02 -.873E+01 0.322E+01 0.368E+01 0.235E+01 -.576E-05 -.134E-04 0.838E-06
0.417E+02 -.640E+02 -.947E+01 -.438E+02 0.688E+02 0.864E+01 0.216E+01 -.480E+01 0.826E+00 -.635E-05 0.116E-04 0.979E-05
0.113E+02 -.817E+02 0.141E+02 -.115E+02 0.866E+02 -.162E+02 0.166E+00 -.492E+01 0.215E+01 -.100E-05 -.351E-04 0.189E-04
0.448E+01 -.352E+02 -.734E+02 -.425E+01 0.357E+02 0.787E+02 -.225E+00 -.563E+00 -.532E+01 -.254E-05 -.166E-04 0.259E-04
0.623E+02 -.143E+02 -.438E+00 -.671E+02 0.120E+02 -.664E+00 0.474E+01 0.232E+01 0.110E+01 0.523E-05 -.153E-04 0.147E-04
-.355E+02 -.885E+02 0.867E+02 0.375E+02 0.947E+02 -.917E+02 -.207E+01 -.625E+01 0.504E+01 0.788E-05 -.149E-04 -.330E-04
-.371E+02 -.898E+02 -.715E+02 0.375E+02 0.959E+02 0.773E+02 -.360E+00 -.602E+01 -.574E+01 -.114E-04 -.330E-04 0.793E-05
-.458E+02 0.149E+02 0.511E+02 0.465E+02 -.150E+02 -.540E+02 -.710E+00 0.157E+00 0.297E+01 0.922E-05 0.275E-05 0.861E-05
-.707E+02 0.255E+02 -.192E+02 0.731E+02 -.263E+02 0.209E+02 -.243E+01 0.840E+00 -.171E+01 -.945E-05 -.486E-05 -.280E-05
0.380E+02 0.428E+02 -.420E+00 -.406E+02 -.441E+02 0.140E+01 0.263E+01 0.132E+01 -.979E+00 0.259E-05 0.874E-05 0.726E-05
0.762E+01 0.789E+00 0.517E+02 -.815E+01 0.975E+00 -.541E+02 0.548E+00 -.178E+01 0.247E+01 0.705E-05 0.508E-05 0.108E-04
0.385E+02 -.305E+01 -.271E+02 -.409E+02 0.504E+01 0.273E+02 0.232E+01 -.200E+01 -.235E+00 0.253E-04 -.599E-05 0.562E-05
0.189E+02 0.565E+02 -.249E+02 -.199E+02 -.594E+02 0.253E+02 0.108E+01 0.285E+01 -.413E+00 0.239E-04 0.195E-04 -.146E-04
-.269E+02 -.577E+02 -.554E+02 0.282E+02 0.644E+02 0.571E+02 -.125E+01 -.680E+01 -.172E+01 -.183E-04 -.932E-04 -.373E-04
-.748E+02 0.568E+02 -.455E+02 0.803E+02 -.608E+02 0.470E+02 -.559E+01 0.410E+01 -.157E+01 -.779E-04 0.598E-04 -.469E-04
-.700E+02 0.112E+02 0.646E+02 0.752E+02 -.964E+01 -.694E+02 -.519E+01 -.157E+01 0.478E+01 0.338E-04 0.398E-04 -.523E-05
-.345E+02 0.830E+02 -.331E+02 0.365E+02 -.884E+02 0.374E+02 -.194E+01 0.540E+01 -.432E+01 0.106E-04 0.757E-05 0.412E-04
-----------------------------------------------------------------------------------------------
0.388E+02 -.596E+02 -.330E+02 0.426E-12 0.327E-12 0.853E-13 -.389E+02 0.596E+02 0.330E+02 0.639E-03 -.877E-03 0.591E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15368 10.57769 4.64562 0.015794 -0.014589 -0.000289
7.71051 7.97074 3.91970 -0.009185 -0.019535 0.004361
3.80381 9.14921 3.16778 -0.001817 0.006524 0.000718
19.65543 12.74511 7.54013 0.016332 0.004069 0.008000
16.76037 11.58810 7.57417 0.013038 -0.013407 -0.004351
18.15358 15.48790 7.54224 -0.001058 -0.004899 -0.010478
7.76939 9.83394 4.02252 0.064407 -0.011718 -0.004342
4.75051 10.74344 3.43342 0.003317 -0.010336 0.005097
10.51726 10.82175 5.16454 0.009193 -0.051700 -0.007737
13.18874 9.52374 5.16678 0.013751 0.029193 0.037553
10.95168 8.47814 7.03111 -0.032324 -0.005635 -0.040411
18.47014 11.46591 6.82974 -0.008157 0.050586 -0.022095
19.58006 14.47756 6.86899 -0.017314 0.018708 -0.031534
19.38078 8.41548 6.77344 0.044812 -0.023263 -0.062724
17.43719 6.38631 5.71307 -0.097469 0.029781 -0.095653
17.27737 7.29931 8.63059 0.025778 -0.054528 0.118822
8.14616 10.48462 2.55006 0.013368 0.004490 -0.005957
8.97586 10.23901 5.08220 -0.078348 -0.005794 -0.022594
5.48099 11.25529 2.01583 -0.006173 0.024168 -0.013562
3.69290 11.96538 3.84533 -0.012887 0.005009 0.001141
18.38501 11.63466 5.18493 0.004575 0.005746 0.020227
19.06855 9.97411 7.18872 -0.009459 -0.016195 0.014401
19.45191 14.25959 5.21089 -0.001898 0.019878 0.012986
21.00612 15.31022 7.09756 0.013046 -0.019296 -0.018460
11.56121 9.56453 5.78879 -0.027534 -0.015568 0.021027
10.06966 9.22731 8.31102 0.022616 0.014250 0.004657
13.84846 11.11754 5.25739 0.027172 0.014292 -0.025993
18.02243 7.36860 7.03980 0.013915 0.030159 0.013478
18.33788 7.67952 9.93127 0.120059 0.065147 0.077384
18.47362 5.12700 5.14334 -0.043737 0.008298 0.041341
5.80566 10.00502 5.52227 -0.002673 0.011372 0.017924
6.39216 11.59440 5.00532 -0.012291 0.004675 0.005720
7.38719 10.89868 2.08857 -0.007237 -0.012881 0.009196
7.55448 7.50511 4.90392 -0.010439 0.007494 0.019019
8.66137 7.58771 3.51909 0.003955 0.008253 -0.009705
6.90752 7.63230 3.24731 -0.003422 -0.004716 -0.005854
3.01027 9.27684 2.41494 0.005632 -0.006660 0.008873
3.33532 8.79583 4.10003 -0.002191 -0.001853 -0.008185
4.47580 8.35249 2.81369 -0.010325 0.004084 0.003535
4.92598 11.72413 1.37250 0.001590 -0.003787 0.003339
2.84034 11.71572 4.23291 0.004687 0.000959 -0.002544
11.00961 11.22249 3.81930 0.016926 0.014864 -0.032099
10.48179 11.99602 6.07925 -0.005715 0.035622 0.034213
13.90848 8.47656 5.95547 0.011374 -0.016906 0.004003
13.25164 9.17555 3.71799 -0.010152 -0.012881 -0.039623
10.00903 7.49557 6.42285 0.004495 -0.003613 -0.001039
12.13532 7.79024 7.61622 0.008272 0.007894 0.011756
9.12241 9.55720 8.14054 -0.015714 -0.009960 -0.014063
10.54485 9.84316 8.96726 0.006687 0.001529 0.008575
14.54015 11.41753 4.57398 0.004951 -0.012615 -0.026571
14.01569 11.56787 6.15361 -0.014252 -0.000286 0.032784
19.53320 12.77342 8.63622 0.006935 0.007607 0.016021
20.67932 12.37589 7.35153 0.000896 -0.006387 -0.004166
18.76476 12.47566 4.85212 -0.015302 -0.016609 0.018431
16.75612 11.39634 8.65747 0.022310 -0.002276 -0.001019
16.10768 10.84261 7.09599 -0.026398 -0.015403 0.009145
16.32206 12.58293 7.40107 -0.002155 0.009965 -0.002903
18.13126 16.49527 7.09819 0.002408 -0.000177 0.008422
18.21451 15.59979 8.63655 0.006767 0.003052 -0.012871
17.19113 15.00552 7.31481 -0.004692 -0.002517 0.001831
19.69558 15.00652 4.64080 -0.003366 -0.014829 0.013399
21.01910 16.00569 7.77150 0.000313 0.024888 0.022461
19.72357 8.31323 5.31822 0.000010 0.004786 0.051919
20.55703 8.00803 7.59552 -0.007520 0.000604 -0.007475
16.17948 5.75465 6.20712 0.009468 -0.002779 0.002201
17.18784 7.24691 4.51977 0.016534 -0.018204 0.028775
16.15767 8.28184 8.73919 0.003406 -0.007237 -0.029451
16.76852 5.90620 8.81645 0.016858 0.041388 -0.026596
18.52581 8.65387 10.16674 -0.025607 -0.134602 -0.034464
19.14757 7.09669 10.14446 -0.112670 0.081499 -0.043902
19.21298 5.35139 4.48383 0.052892 0.003899 -0.049048
18.75880 4.37149 5.76158 0.010941 -0.031092 0.005026
-----------------------------------------------------------------------------------
total drift: -0.022143 -0.020298 0.024224
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5095191013 eV
energy without entropy= -383.5591945950 energy(sigma->0) = -383.52607760
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.493 0.013 2.178
5 0.672 1.505 0.017 2.195
6 0.671 1.504 0.017 2.192
7 0.667 0.959 0.333 1.958
8 0.672 0.958 0.318 1.948
9 0.678 0.963 0.267 1.907
10 0.679 0.985 0.239 1.903
11 0.679 0.981 0.234 1.895
12 0.666 0.960 0.335 1.962
13 0.672 0.959 0.317 1.948
14 0.673 0.965 0.275 1.913
15 0.679 0.982 0.237 1.898
16 0.679 0.979 0.237 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.217
23 1.242 2.952 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.974 2.194 0.006 3.174
26 0.964 2.233 0.014 3.211
27 0.964 2.235 0.014 3.213
28 0.975 2.197 0.006 3.178
29 0.960 2.238 0.014 3.212
30 0.965 2.233 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.153 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
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 0.160 0.004 0.000 0.164
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 0.148 0.006 0.000 0.154
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 0.163
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 0.151 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.166
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.03 91.91
total amount of memory used by VASP MPI-rank0 563013. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7981. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 704.087
User time (sec): 635.188
System time (sec): 68.899
Elapsed time (sec): 705.853
Maximum memory used (kb): 1304632.
Average memory used (kb): N/A
Minor page faults: 389213
Major page faults: 0
Voluntary context switches: 12659