Dear all, I am doing phonon calculations with splitting in q-points and irreducible representations. Do to negative frequencies at the last q-point I do some convergence test only with the last q-point. It is possible to calculate the whole q-point at once without calculating the other and get the frequencies with "start_q" and "last_q". But I have to split into representations because the system is too big. When I run final calculation with "recover=.true." then the calculation finds all *.xml files but it stop the the error code: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from openfilq : error # 1 file LiSi.k8.q4.tr2-14.0.4.4.wfc not found %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% I found out that when I run a final calculation with several q-points and "start_q=1" it works to every q-point, but if start_q is not equal to 1 then I get the above error message. Why is it possible to calculate a q-point at once but not with splitting?
Best regards, Thomas Gruber -- Thomas Gruber Institut f?r Theoretische Physik TU Bergakademie Freiberg Leipziger Str. 23, 09599 Freiberg, Germany Tel: +49 (0)3731 392006 Email: thomas.gruber at physik.tu-freiberg.de