[Pw_forum] about the from scale_h : error

[Lorenzo Paulatto]

On Wed, 03 Mar 2010 15:15:01 +0100, Wei Zhou <zdw2000 at gmail.com> wrote:
>>      from scale_h : error #         1

The output with cell_factor=3.0, please, I know what's of *this* error :-)


>
>>  MAKE.SYS, I use the intel_mpi3.2.1.009,IFORT9.0, and I calculate the Ba
>> structure at lower pressure ,it seem works well

Well, if some mathematical libraries are unstable the instability is more  
likely to pop out in extreme cases. ifort is an old and buggy compiler, if  
you have the possibility to update it I would suggest you to do so.

> BLAS_LIBS      = ../flib/blas.a
> LAPACK_LIBS    = ../flib/lapack.a

Internal blas and lapack libraries are robust but very slow if you want  
better performances, you should try to get some optimized libraries; see:  
<http://www.quantum-espresso.org/user_guide/node10.html#SECTION00033110000000000000>

-- 
Lorenzo Paulatto

*** Note: my affiliation has changed! please send future
correspondence to: <Lorenzo.Paulatto at impmc.upmc.fr> ***

post-doc @ IMPMC/UPMC - Université Paris 6
phone: +33 (0)1 44 27 74 89
www:   http://www-int.impmc.upmc.fr/~paulatto/

previously:
phd student @ SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
www:   http://people.sissa.it/~paulatto/