sorry I forgot to attached my input file. SystemName bulk_au SystemLabel bulk_au
================================================== ================================================== # SPECIES AND BASIS # Number of species NumberOfSpecies 1 %block ChemicalSpeciesLabel 1 79 Au %endblock ChemicalSpeciesLabel PAO.BasisSize DZP PAO.EnergyShift 50 meV ================================================== ================================================== # K-points %block kgrid_Monkhorst_Pack 1 0 0 0.0 0 1 0 0.0 0 0 30 0.5 %endblock kgrid_Monkhorst_Pack ================================================== ================================================== # UNIT CELL AND ATOMIC POSITIONS # UNIT CELL LatticeConstant 1.0 Ang %block LatticeVectors 8.81553253 0.00000000 0.00000000 4.40776625 7.63447409 0.00000000 0.00000000 0.00000000 2.62457884 %endblock LatticeVectors # Atomic coordinates NumberOfAtoms 1 AtomicCoordinatesFormat Ang %block AtomicCoordinatesAndAtomicSpecies 4.407766232 4.241374236 0.00000000 1 %endblock AtomicCoordinatesAndAtomicSpecies %block AtomicCoordinatesOrigin 0.000 0.000 0.000 0.000 0.000 0.007 0.000 0.000 0.014 0.000 0.000 0.020 0.000 0.000 0.027 0.000 0.000 0.034 0.000 0.000 0.041 0.000 0.000 0.050 0.000 0.000 0.055 0.000 0.000 0.062 0.000 0.000 0.068 0.000 0.000 0.075 0.000 0.000 0.082 0.000 0.000 0.089 0.000 0.000 0.096 0.000 0.000 0.103 0.000 0.000 0.109 %endblock AtomicCoordinatesOrigin ================================================== ================================================== # General variables ElectronicTemperature 100 K MeshCutoff 200. Ry xc.functional LDA # Exchange-correlation functional xc.authors CA SpinPolarized .false. SolutionMethod Diagon ================================================== ================================================== # SCF variables DM.MixSCF1 T MaxSCFIterations 300 # Maximum number of SCF iter DM.MixingWeight 0.03 # New DM amount for next SCF cycle DM.Tolerance 1.d-4 # Tolerance in maximum difference DM.NumberPulay 5 #Diag.ParallelOverK yes DM.UseSaveDM T ================================================== ================================================== # MD variables MD.FinalTimeStep 1 MD.TypeOfRun CG MD.NumCGsteps 50 MD.UseSaveCG T MD.UseSaveXV F ================================================== ================================================== # Output variables WriteMullikenPop 1 WriteBands .false. SaveRho .false. SaveDeltaRho .false. SaveHS .false. SaveElectrostaticPotential True SaveTotalPotential no WriteCoorXmol .true. WriteMDXmol .true. WriteMDhistory .false. WriteEigenvalues yes WriteCoorCerius .true. ================================================== ================================================== -- Best Regards 邱芳瑜 Chiu Fang Yu 國立成功大學 材料科學與工程學系碩二 MOBILE：0930287221(中華) GMAIL：[email protected] <[email protected]> 2014-12-24 13:12 GMT+08:00 joyce79928cc . <[email protected]>: > Dear: > > I want to use AtomicCoordinatesOrigin to check egg box effect. > I typed the parameter like below: > %block AtomicCoordinatesOrigin > 0.000 0.000 0.000 > 0.000 0.000 0.007 > 0.000 0.000 0.014 > 0.000 0.000 0.020 > 0.000 0.000 0.027 > 0.000 0.000 0.034 > 0.000 0.000 0.041 > 0.000 0.000 0.050 > 0.000 0.000 0.055 > 0.000 0.000 0.062 > 0.000 0.000 0.068 > 0.000 0.000 0.075 > 0.000 0.000 0.082 > 0.000 0.000 0.089 > 0.000 0.000 0.096 > 0.000 0.000 0.103 > 0.000 0.000 0.109 > %endblock AtomicCoordinatesOrigin > > 0.007 is set by the reason that my system in z direction = 2.624, and when > I set MeshCutoff = 200 Ry, the number of grid in z direction is 24, we set > 16 steps in z direction, then we have 2.624/24/16=0.007 > > I want to get the force and energy from every step. > > but the siesta calculation just behave like I did not set the block > AtomicCoordinatesOrigin > > I have set MD.UseSaveXV = F > > is there any other parameter that I should set or how do I submit the > calculation job to get the force and energy vs every step to check egg box? > > Any suggestion is welcome. > Thanks! > -- > Best Regards > > 邱芳瑜 Chiu Fang Yu > > > >
