[Pw_forum] two issues

Paolo Giannozzi p.giannozzi at gmail.com
Mon May 9 07:59:27 CEST 2016


I forgot to notice that you also need to modify the line
   USE cell_base, ONLY : ibrav, celldm
as follows:
   USE cell_base, ONLY : ibrav, celldm, at

I calculated ir spectra of a supercell containing 192 atoms and modified
> the dyn file by adding basis vector as follow [...]
> The first two numbers do not have a space. Is this a bug?

it is. More exactly: when that code was originally written (20 years ago or
so), it was unthinkable to perform such a calculation on more than 99
atoms. Just modify line 39 in PHonon/Gamma/writedyn.f90:
        WRITE(iudyn, '(2i3)') na, nb
        WRITE(iudyn, '(2i5)') na, nb
In order to read your current matrix, if you do not want to manually insert
spaces, you may modify, in the routine that reads the dynamical matrix
(PHonon/PH/dynmat.f90, routine readmat) the line that reads atomic numbers:
           read (1,*) naa, nbb
           read (1,'(2A3)') naa, nbb

Thank you for reporting this

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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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