On Mon, Oct 30, 2017 at 1:11 PM, Malte Sachs <
[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 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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