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
