[Pw_forum] Disparities between HPC's

[Jack Davis]

Hi Paolo, 

The service manager has asked if you could possibly provide some of the surrounding code, before and after, to ensure he is commenting out the correct line.

Thank you for your help resolving this problem. 

Jack Davis 

School of Chemistry
University of Birmingham 

On 6 Feb 2013, at 16:40, Paolo Giannozzi <giannozz at democritos.it>
 wrote:

> 
> On Feb 6, 2013, at 16:47 , Jack Davis wrote:
> 
>> Error in routine mix_rho (1):
>> negative dr2
> 
> it's a known problem: a new and supposedly better estimate of self- 
> consistency
> error for PAW was recently introduced, but for some obscure reason,  
> occasionally
> it makes a positive definite quantity not positive. Just comment out  
> line 603 in
> PW/src/scf_mod.f90: http://qe-forge.org/gf/project/q-e/scmsvn/? 
> action=browse&path=%2Ftrunk%2Fespresso%2FPW%2Fsrc% 
> 2Fscf_mod.f90&sortby=file&r1=9744&r2=9743&pathrev=9744
> 
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
> 
> 
> 
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