[Pw_forum] Bug in matdyn.f90
xirainbow
nkxirainbow at gmail.com
Sun Apr 14 06:07:08 CEST 2013
Dear developer:
I notice a little bug in matdyn.f90.
I think the 657 line of matdyn.f90 is not compatable with the
*.fc file generated by q2r.x (QE Version 5.0).
From 655 to 659 lines of matdyn.f90, it is:
*READ(1,*) ntyp,nat,ibrav,(celldm(i),i=1,6)*
*if (ibrav==0) then*
* read(1,'(a)') atm ! for compatibility*
* read(1,*) ((at(i,j),i=1,3),j=1,3)*
*end if*
The *.fc file generated by q2r.x looks like:
*10 0 4.1119002 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000*
*-1.130320132 1.130320132 1.130320132*
* 1.130320132 -1.130320132 1.130320132*
* 1.130320132 1.130320132 -1.130320132*
As you can see, "* read(1,'(a)') atm ! for compatibility*" of
matdyn.x will read the second line of *.fc (*-1.130320132 1.130320132
1.130320132*). Therefore, "*read(1,*) ((at(i,j),i=1,3),j=1,3)*" of
matdyn.x will fail with the error message"forrtl: severe (64): input
conversion error, unit 1, file /home/lykong/hwang/N6B4/phonon/N6B4.0Gpa.fc"
I hope my report is right :)
Thank you very much :)
--
____________________________________
Hui Wang
School of physics, Fudan University, Shanghai, China
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