Well, no, it actually contains the 5 last elements only, celldm(2)-celldm(6). Their meaning is documented in the PW/Doc/INPUT_PW.* files.
Paolo On Wed, Mar 23, 2016 at 2:22 PM, Paolo Giannozzi <[email protected]> wrote: > The tag "qecell" in the current xml input (you are referring to this, > aren't you?) contains what is called "celldm" in the text input. Before > investing time in deciphering the current xml format, however, please note > that it is going to be replaced soon by a new and much improved xml format. > > Paolo > > On Mon, Mar 21, 2016 at 7:57 PM, Valentina Shvets < > [email protected]> wrote: > >> Dear Colleagues, >> >> >> Let me ask you about the tag “qecell”. This tag is used in .xml files >> which participate in calculations of band structure and plotrho. The >> descriptor container “qecell”…. “/qecell” contains the vector row >> consisting of 5 elements. These elements are different for different >> compounds: for AlAs they are (1.414213576 6.00000 0.0 0.0 0.0 ); for Si >> they are (0.0 0.0 0.0 0.0 0.0 ). What do you know about these elements? I >> need to build these vector-rows for calculations of the band structure of >> iron oxides (wustite, hematite, magnetite) using QE and I’m wondering what >> values should I pass in. >> >> >> Thank you in advance. >> PhD Valentyna Shvets >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > 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 > > -- 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
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
