Dear Professor Gianozzi,
Thank you very much for explanations. Let me ask you another question, as I have the problem with calculation of the band structure for rhombohedral hematite: I received the results of scf- and plotrho- calculations, but the calculation of plotband gives the error “Error in routine card_kpoints(2): two occurrences”. I use the script for scf calculation with the k-point “automatic”, and for the band structure calculation, I apply the k-path from points of high-symmetry for R-3C space group (the script is in attached file). What means this error and how can I eliminate it? Best regards, Valentyna Shvets On Wed, Mar 23, 2016 at 2:25 PM, Paolo Giannozzi <[email protected]> wrote: > 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 >
rhombohehral_hematite_script.docx
Description: MS-Word 2007 document
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