On Nov 29, 2010, at 22:59 , sama at ns.dcci.unipi.it wrote: > In line 358 of code q2r.f90 is read the variable *nstar*, which for > count_q=2 takes the value nstar=3. In the next subroutine read_gamma > the code expects then a series of information dimensioned 3, while > actually in file a2Fq2r.51 the series is dimensioned 6.
this is actually a bug, that happens whenever -q is not in the star of q. In this case, there is still a symmetry operation (time reversal) sending q into -q, but it is not a point group symmetry. Or at least, this is what I vaguely remember. The code writes the number nq of q's in the star, then it writes the results for all q's, plus those for all -q's. Workaround: in file PH/elphon.f90, locate line write(iuelph,*) nq replace with IF ( imq == 0 ) THEN write(iuelph,*) 2*nq ELSE write(iuelph,*) nq ENDIF No warranty! Thank you for the detailed report. By the way: 1) in principle you should use pseuopotentials generated for the same exchange-correlation potential 2) If you use norm-conserving pseudopopotentials, you should not set a value of ecutrho (it will be set to 4*ecutwfc) 3) "la2F=.true." should be set only in the first scf run, the one with very dense k-point grid Paolo --- Paolo Giannozzi, Dept of Chemistry&Physics, Univ. Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222