[Pw_forum] Error in cppp.x

2017-01-31 Thread katrin me
Dear all, I am getting an error while post processing using cppp.x % At line 302 of file fpmdpp.f90 (unit = 11) Fortran runtime error: Cannot open file '/home/Desktop/tmp/three.cel': No such file or directory %%

[Pw_forum] Re : Learning TDDFT calculation in Atomic label (CH4 molecule) using turbo_lanczos.x and turbo_davidson.x

2017-01-31 Thread prem sen
Dear Dr. Iurii Timrov, Thanks for the reply. I was trying in different way to converge scf calculation in case of carbon dimer without "smearing". First I converge the system using "smearing" then again I performed the scf calculation by changing the "restart_mode" from

[Pw_forum] electron phonon mass enhancement factor for surfaces

2017-01-31 Thread Lars Peters
Dear all, is it possible in QE to calculate the electron phonon mass enhancement factor for a specific layer? For example, I would like to known the electron phonon mass enhancement factor for only the top layer of a 7 layer slab, i.e. for the surface states. Is this possible in QE? Kind regar