[Pw_forum] Fw: an issue of dynmat.x

[Paolo Giannozzi]

On Thu, Apr 28, 2016 at 6:56 AM, Shaofeng Wang <wangshaofeng at iae.ac.cn>
wrote:

> forrtl: severe (64): input conversion error, unit 1, file
> /home/shaofeng/QEcalculation/CaOH/CaOH.dyn
> [...]

dynmat.x           000000000041BA08  readmat_                  282
> dynmat.f90
>

these lines tell you where the error occurs, and which kind of error. A
look at line 282 fo dynmat.f90 reveals that in the case ibrav=0, there is
something missing: a comment line and three lines with the three vectors
defining the lattice. It was a bug in the Gamma-specific phonon code.
Attached the patch. In order to avoid recalculating the phonon spectra, you
may just copy the three lattice vectors as reprinted in the output. Thank
you for reporting this

Paolo
-- 
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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Index: PHonon/Gamma/writedyn.f90
===================================================================
--- PHonon/Gamma/writedyn.f90	(revision 12366)
+++ PHonon/Gamma/writedyn.f90	(working copy)
@@ -25,6 +25,10 @@
   WRITE(iudyn,'(a)') title
   WRITE(iudyn,'(a)') title_ph
   WRITE(iudyn,'(i3,i5,i3,6f11.7)') ntyp,nat,ibrav,celldm
+  IF (ibrav==0) THEN
+     WRITE (iudyn,'("Basis vectors")')
+     WRITE (iudyn,'(2x,3f15.9)') ((at(i,j),i=1,3),j=1,3)
+  END IF
   DO nt = 1,ntyp
      WRITE(iudyn,*) nt," '",atm(nt),"' ",amu_ry*amass(nt)
   ENDDO