The results came out to be the same even after using a less stricter convergence criteria.
Thank you all for helping. Regards, Sunetra. On 16 April 2017 at 03:18, berna uyanık <bernauya...@gmail.com> wrote: > May be, decreasing value of MaxForceTol helps. > > 2017-04-14 23:17 GMT+03:00 <zhac...@gmail.com>: > >> Is there any physical reason why you think that the hexagonal symmetry >> must preserve? >> >> Ruslan Zhachuk >> >> Sent from my iPhone >> >> On 14 апр. 2017 г., at 17:09, Sunetra Das <sunetra.das...@gmail.com> >> wrote: >> >> Hello SIESTA users, >> >> I am facing a difficulty during while trying to fully relax a 32 atom >> graphene like 2D system with and without a single vacancy, in the middle of >> the srtucture. >> A part of my input .fdf file is given below: >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> *DM.Tolerance 1.d-3DM.Require.Energy.Convergence >> TDM.Energy.Tolerance 1.d-5 eVPAO.BasisSize DZPPAO.EnergyShift 0.3 >> eVMD.TypeOfRun CGMaxSCFIterations 3000MD.NumCGsteps >> 3000MD.VariableCell TMD.MaxForceTol 0.02 eV/AngMeshCutoff 300 >> RyDM.MixingWeight 0.02DM.NumberPulay 3WriteCoorXmol >> TWriteMullikenPop 0XC.functional GGAXC.authors >> PBESolutionMethod diagonElectronicTemperature 300 K* >> The lattice constant of the system, the bond length and bond angle used >> by me has already been reported in a reputed journal, as a stable one. I >> have not used any constraints in my structure. I have created a 4x4x1 >> supercell using the reported dimensions and trying to optimize the >> structure with the siesta code version 3.2-pl-5. The problem I am facing is >> that the optimized structure is no longer of the symmetry I started with. >> The structure is no longer a hexagonal honeycomb one anymore. >> Also while using a vacancy defect in the structure the atoms are getting >> asymmetrically arranged breaking any symmetry that was present there. >> Now my question is, are there any more parameters that I should have >> specified in the input .fdf file? >> Or, will a change in the .psf file can bring about any improvement in the >> optimization? >> Also, if I apply some constraints like fixing the bond angles or that my >> structure should relax only in a single plane, then how can I say that all >> the atoms in my structure are FULLY relaxed? >> >> Please kindly help me in this regard. I feel like I am missing some >> important parameter in my .fdf file. >> Thank you. >> >> Regards, >> Sunetra Das. >> >> >
