Hi Professor, I want to calculate dielectric functions of GaAs and due to this, I need several representative configurations of GaAs supercell containing 8 atoms (four Ga, four As). The paper, I am following states that GaAs cell dimension 10.22 a.u.That's why I used celldm(1) = 10.22. Based on the information, I tried to make scf.in of GaAs. Do you have any suggestions on the input file? DId I make any mistakes in the file?
Best Md Jahid Hasan On Wed, Jun 21, 2023 at 5:42 AM Paolo Giannozzi <[email protected]> wrote: > Note that your structure looks funny: Ga-As bond distance 1.35 A > > Paolo > On 6/21/23 10:31, Paolo Giannozzi wrote: > > On 6/21/23 00:44, Md. Jahid Hasan Sagor wrote: > > > >> Can anyone please help to identify why I am getting an error message > >> while running the scf.in [] attached here. I couldn't find my mistakes > >> to prepare the scf.in > > > > there isn't any, but there is a missing piece of information here (more > > than one actually): how many MPI processes did you use? > > > > P. > >
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