On Fri, 22 Jul 2011 09:54:11 +0200, Seyed Mojtaba Rezaei Sani <s.m.rezaeisani at gmail.com> wrote: > from phq_readin : error # 1 > Wrong niter_ph
Dear Seyed, for some reason I don't know the maximum number of iteration of the ph solver is set to 100, to "fix" this just open PH/phcom.f90 and change INTEGER, PARAMETER :: maxter = 100 to something larger (at least 300 in your case). ***Then recompile the code***. As a side note, if your system is not converging maybe you have made some mistake in the input, i.e. not using smearing where you should or the structure is badly optimized. best regards -- Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
