[Pw_forum] Problem in d3.x calculation, espresso-5.0.2

[Aaditya Manjanath]

Dear all,

I am using quantum espresso v 5.0.2. When I want to calculate the
anharmonic IFCs for a q-point (not equal to gamma point), I get the
following error:


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine d3_setup (2):
     Wrong drho for q
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

The problem occurs because the drho files are not written. My question is,
why aren't the drho files written even though I have specified the
'fildrho' tag in the ph.in file?

Here's my ph.in and d3.in files. The system is 2-atom Si.

Si.ph.in:

phonon of Silicon
  &inputph
     tr2_ph=1.0d-12,
     amass(1)=28.0855,
     prefix='Si',
     outdir='./',
     fildyn='Si.dyn',
     fildrho='Si.drho'
  /
0.100000000000000E+00,-0.100000000000000E+00,0.100000000000000E+00

Si.d3.in:

Anharmonic calc of Silicon
  &inputph
    prefix='Si',
    amass(1)=28.0855,
    fildrho='Si.drho',
    fild0rho='Si.drho',
    fildyn='Si.anh',
  /
0.100000000000000E+00,-0.100000000000000E+00,0.100000000000000E+00

Any help in this regards, would be deeply appreciated.

Best regards,

Aaditya

-- 
"Stay hungry. Stay Foolish" - Steve Jobs

Om Sri Sairam
Best Regards,
Aaditya Manjanath
PhD Engineering Programme
Interdisciplinary Program - Nanoscience and Engineering
Indian Institute of Science
Bangalore - 560012

Tel   - 00 91 80 2293 2784
Mob - 00 91 94484 72551

Webpage - http://mrc.iisc.ernet.in/~abhishek/Aaditya.html
Email ID -  aadipotter at gmail.com, aaditya.m at cense.iisc.ernet.in
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