[Pw_forum] Fwd: Error in final scf calculation using vc-relax

[Paolo Giannozzi]

On Mon, Oct 30, 2017 at 1:11 PM, Malte Sachs <
malte.sachs at chemie.uni-marburg.de> 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 atoms
>

Maybe 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
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