This is the inputfile and there is no xyz file because it have not finished
yet.
NumberOfAtoms 51
NumberOfSpecies 5
%block ChemicalSpeciesLabel
1 79 Au
2 1 H
3 6 C
4 7 N
5 8 O
%endblock ChemicalSpeciesLabel
PAO.BasisType split
PAO.BasisSize DZP
PAO.EnergyShift 200 meV
LatticeConstant 8.6514 Ang
%block Latticeparameters
1 1 3.128 90. 90. 120.
%endblock
AtomicCoordinatesFormat Ang
0.003996234 -0.002307227 0.999989353 1
0.003996234 -0.002307227 8.063812162 1
1.445893027 0.830172274 5.709204559 1
0.003996234 1.662651776 3.354596956 1
2.887789820 -0.002307227 0.999989353 1
2.887789820 -0.002307227 8.063812162 1
4.329686613 0.830172274 5.709204559 1
2.887789820 1.662651776 3.354596956 1
5.771583406 -0.002307227 0.999989353 1
5.771583406 -0.002307227 8.063812162 1
7.213480199 0.830172274 5.709204559 1
5.771583406 1.662651776 3.354596956 1
-1.437900558 2.495131277 0.999989353 1
-1.437900558 2.495131277 8.063812162 1
0.003996234 3.327610779 5.709204559 1
-1.437900558 4.160090280 3.354596956 1
1.445893027 2.495131277 0.999989353 1
1.445893027 2.495131277 8.063812162 1
2.887789820 3.327610779 5.709204559 1
1.445893027 4.160090280 3.354596956 1
4.329686613 2.495131277 0.999989353 1
4.329686613 2.495131277 8.063812162 1
5.771583406 3.327610779 5.709204559 1
4.329686613 4.160090280 3.354596956 1
-2.879797351 4.992569782 0.999989353 1
-2.879797351 4.992569782 8.063812162 1
-1.437900558 5.825049283 5.709204559 1
-2.879797351 6.657528785 3.354596956 1
0.003996234 4.992569782 0.999989353 1
0.003996234 4.992569782 8.063812162 1
1.445893027 5.825049283 5.709204559 1
0.003996234 6.657528785 3.354596956 1
2.887789820 4.992569782 0.999989353 1
2.887789820 4.992569782 8.063812162 1
4.329686613 5.825049283 5.709204559 1
2.887789820 6.657528785 3.354596956 1
6.863709387 -2.478773934 14.378322217 3
5.668403242 -2.531756860 15.098161834 3
6.840822784 -2.522024426 12.982851457 3
7.770774051 -2.480803597 12.422813565 2
4.450208749 -2.627990414 14.422529723 3
5.622628292 -2.618257980 12.307219345 3
3.520257482 -2.669211244 14.982567615 2
4.427322146 -2.671240905 13.027058962 3
3.479564859 -2.746110766 12.501416086 2
7.811466674 -2.403904073 14.903965093 2
5.597387816 -2.665958556 10.768165229 4
5.578320785 -2.701992284 9.605540764 3
5.692496422 -2.486224492 16.567258945 4
5.469941897 -1.404116075 17.109479974 5
5.933793082 -3.532913187 17.167851556 5
%endblock AtomicCoordinatesAndAtomicSpecies
%block GeometryConstraints
Position 1
position from 3 to 5
position from 5 to 9
position from 11 to 13
position from 15 to 17
position from 19 to 21
position from 23 to 25
position from 27 to 29
position from 31 to 33
position from 35 to 36
%endblock GeometryConstraints
OptialCalculation .true.
Optical.EnergyMinimum 0 Ry
optical.energyMaximum 30 Ry
optical.broaden 0.05ev
Slabdipolecorrection .true.
kgrid_cutoff 0 Ang
XC.functional GGA
XC.authors PBE
MeshCutoff 200 Ry
MaxSCFIterations 100
DM.NumberPulay 3
DM.NumberKick 15
SolutionMethod diagon
MD.TypeOfRun CG
MD.NumCGsteps 800
MD.MaxCGDispl 0.2 Ang
MD.MaxForceTol 0.02 eV/Ang
PAO.energy shift 5mRy
WriteCoorStep .true.
WriteForces .true.
WriteCoorXmol .true.
WriteMDXmol .true.
The mixingweight was not set here, I will add it now.
