Dear Paolo, thank you very much for your fast reply. Your patch works fine!
Best regards, Malte Am 30.10.2017 um 17:38 schrieb Paolo Giannozzi:
On Mon, Oct 30, 2017 at 1:11 PM, Malte Sachs <[email protected] <mailto:[email protected]>> wrote:[...] in version 6.1/6.2 I get: / Starting magnetic structure// // atomic species magnetization// // U NaN/ Uranium is poisonous for people, Sodium Nitride for computer codes [...] the structure doesn't contain Uranium atomsMaybe I know what is happening and why: try first to run the same input without U (that is: ntyp=1, no line with U PP). If it works, apply the following patch, try again with U. A change done just before v.6.1 wasn't checking for a case like yours (no atoms of a given type)Index: PW/src/move_ions.f90 =================================================================== --- PW/src/move_ions.f90 (revision 13970) +++ PW/src/move_ions.f90 (working copy) @@ -474,9 +474,11 @@ END IF END IF END DO - starting_magnetization(i) = starting_magnetization(i) / REAL(nt) - angle1(i) = angle1(i) / REAL(nt) - angle2(i) = angle2(i) / REAL(nt) + IF ( nt > 0 ) THEN + starting_magnetization(i) = starting_magnetization(i) / DBLE(nt) + angle1(i) = angle1(i) / DBLE(nt) + angle2(i) = angle2(i) / DBLE(nt) + END IF END DO DEALLOCATE ( r_loc, m_loc ) -- 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
-- Malte Sachs Anorganische Chemie, Fluorchemie Philipps-Universität Marburg Hans-Meerwein-Straße 4 35032 Marburg (Paketpost: 35043 Marburg) Tel.: +49 (0)6421 28 - 25 39 5 http://www.uni-marburg.de/fb15/ag-kraus/
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