Hello Adeel ahmed I hope you will be fine that is , because your command "NumberOfAtoms 5" in Al2O3.fdf fileŁ While show Atomic Coordinates, for only four atoms, also should be add command LatticeConstant block LatticeVectors MD.TypeOfRun CG MD.NumCGsteps 100 in fdf files
On Thu, Mar 12, 2020 at 12:16 AM Adeel ahmed awan < [email protected]> wrote: > Hi, > i want to create XSF file for Al2O3 with following calculation but when i > give the command siesta < Al2O3.fdf> output , it does not work. here is fdf > file. suggest me what should i add in fdf file. > ################################################### > SystemName Bulk Al2O3 > SystemLabel Al2O3 > NumberOfAtoms 5 > NumberOfSpecies 2 > %block ChemicalSpeciesLabel > 1 13 Al > 2 8 O > %endblock ChemicalSpeciesLabel > %block PS.lmax > Al 3 > O 3 > %endblock PS.lmax > %block PAO.Basis > Al 2 0.0 > n=3 0 1 > 0.0 > n=3 1 1 P > 0.0 > O 3 -0.28 > n=2 0 2 E 40.58 3.95 > 4.95272270428712 3.60331408800389 > 1.00000000000000 1.00000000000000 > n=2 1 2 E 36.78 4.35 > 4.99990228025066 3.89745395068600 > 1.00000000000000 1.00000000000000 > n=3 2 1 E 21.69 0.93 > 2.73276990670788 > 1.00000000000000 > %endblock PAO.Basis > AtomicCoordinatesFormat Fractional > %block AtomicCoordinatesAndAtomicSpecies > 0.00000000 0.00000000 0.00000000 1 Al > 0.50000000 0.50000000 0.00000000 2 O > 0.50000000 0.00000000 0.50000000 2 O > 0.00000000 0.50000000 0.50000000 2 O > %endblock AtomicCoordinatesAndAtomicSpecies > XC.functional LDA > XC.authors CA > > > -- > SIESTA is supported by the Spanish Research Agency (AEI) and by the > European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) > -- *Best RegardsDr. Nibras Mossa UmranDepartment of Physics, College of ScienceKarbala University,Karbala, Iraq.* *https://www.scopus.com/authid/detail.uri?authorId=54793528900 <https://www.scopus.com/authid/detail.uri?authorId=54793528900>* *https://scholar.google.com/citations?user=tD9ZcDgAAAAJ <https://scholar.google.com/citations?user=tD9ZcDgAAAAJ>* https://www.researchgate.net/profile/Nibras_Umran/contributions?ev=prf_act https://orcid.org/0000-0001-8916-2150
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
