Dear all, I'm confused by how the phonon code deals with el-ph and phonon dispersion on Hexagonal lattice. Let me clarify the problem: I have tested el-ph for a few systems(Hexagonal crystal systems like Silicene,Bi2Se3 and a cubic system) using Grid method by setting start_q and last_q, which is well demonstrated in example #2 in GRID_example. For cubic system, the el-ph work finished normally and I got the $prefix.dynq$q (q from 1 to 4)files in my working directory, but for the Hexagonal ones, ph.x failed to create these files, instead, every time I got files named $prefix.dynq$q.xml(I tested the npool from none to 4 and versions form 4.3.2 to 5.0.2) .
ls -a the working dir of Silicene: __________________________________________________________ ./ elph.pbs.q3 scf.pbs* sili5.0.2.dyn1.xml sili5.0.2.elph.in.q1 sili5.0.2.elph.out.q1 sili5.0.2.scf.in ../ elph.pbs.q4 sili5.0.2.dense.in sili5.0.2.dyn2.xml sili5.0.2.elph.in.q2 sili5.0.2.elph.out.q2 sili5.0.2.scf.out elph.pbs.q1 elph.sh* sili5.0.2.dense.out sili5.0.2.dyn3.xml sili5.0.2.elph.in.q3 sili5.0.2.elph.out.q3 elph.pbs.q2 out sili5.0.2.dyn0 sili5.0.2.dyn4.xml sili5.0.2.elph.in.q4 sili5.0.2.elph.out.q4 __________________________________________________________ and the script used in the test is attached. Actually, this problem shows in several versions of Q.E.(all 5.0 and 4.3.2), I wonder if anyone else is faced with the same problem. any suggestion is highly appreciated. All the best -- Xiao-Long Zhang Institute of Physics, Chinese Academy of Sciences -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121229/be66a670/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: elph.sh Type: application/x-sh Size: 1173 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20121229/be66a670/attachment.sh
