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
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