[Pw_forum] Disparities between HPC's

[Paolo Giannozzi]

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.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222