[Pw_forum] Fortran runtime error during scf in 4.0cvs3

[Paolo Giannozzi]

On Apr 16, 2008, at 21:37 , Yaser Rehem wrote:

> >At line 1288 of file cegterg.f90
> >Traceback: not available, compile with -ftrace=frame or -ftrace=full
> >At line 1288 of file cegterg.f90
> >Traceback: not available, compile with -ftrace=frame or -ftrace=full
> >Fortran runtime error: Array section out of bounds
> >Fortran runtime error: Array section out of bounds

unlike most other compilers, g95 has the good habit of producing  
meaningful
error reports instead of "segmentation violation" or "assertion  
failed" . This is
actually a bug, although harmless, because the array section that is  
out of
bound (only on those processors that do not perform parallel  
diagonalization)
is never used (on those processors; on the others, everything is  
correct).
Still, some compilers may complain, or worse. It will be fixed soon.  
Thank you
for reporting this.

>   Li 6.941	  Li_VDB_LDA_SEMI.UPF.txt

note that this potential was removed from the pseudotential table  
because
there were reports that phonon calculations were yielding strange  
results.
Axel says that he got good results instead for structural and  
electronic properties.

Paolo
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222