Dear All I want to calculate IR spectrum for a system composed of C, H and O atom. I have calculated the scf, however, in the second step, for the calculation of phonons, effective charges, and Raman coefficients at wavevector *q*=(0,0,0), I always get empty dyn file though I can obtain the output file normally. I used H_blyp-van_ak.UPF , C_blyp-van_ak.UPF and O_blyp-van_ak.UPF pseudopotential files.
Here is my input: Normal modes for CO2-H2 &inputph tr2_ph=1.0d-14 prefix='CO2-H2' amass(1)=1.000 amass(2)=12.000 amass(3)=16.000 outdir ='./tmp/' trans =.true. asr =.true. fildyn ='CO2-H2.dyn' / 0.0 0.0 0.0 thanks in advance. Xue Ms. Xue Yong(??) Department of Physics and Engineering Physics University of Saskatchewan 116 Science Place Saskatoon, SK S7N 5E2 Canada Tel: +1 306 261 2369 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130513/6f398e15/attachment.html
