I tried by removing the occupations='smearing'. It writes the dynamic matrix file for q=0. Then i was trying to execute q2r.x. I used q2r.in as 1) &input zasr='simple', fildyn='inp_1.dyn', flfrc='inp_1.fc', la2F=.true. / 1 1 1 1 2) &input zasr='simple', fildyn='inp_1.dyn', flfrc='inp_1.fc', la2F=.true. nr1=0, nr2=0, nr3=0, nfile=1, filin ='inp_1.dyn' (and also tried using various combinations of nrs=1 and 0) /
In 1st case it kept on saying, "inp_1.dyn0 file not found" and in the latter it was saying, "invalid reference to variable in namelist". I actually wanted to calculate the dynamic matrix at different q-points and then q2r.x to read these dynamic marix to write coefficients file. I tried using a q mesh in input file for ph.x, but in that case it crashes for epsil=.true. So i was trying to create the dynamic matrix separately for all the q points and let q2r.x to read these. My input for ph.x was: Electron-phonon coefficients &inputph tr2_ph=1.0d-15, prefix='inp_1', epsil=.true., amass(1)=30.974, amass(2)=114.82, outdir='$/tmp/', fildyn='inp_1.dyn', / 0.0 0.0 0.0 Could you please guide me what should be the correct procedure to be able to do the same? Sincere thanks-- Ashutosh Kumar Grad Student The Ohio State University
