On Thu, Apr 28, 2016 at 6:56 AM, Shaofeng Wang <[email protected]>
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
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
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