[QE-users] GRID setup calculation produces no output, stops early.

M.J. Hutcheon mjh261 at cam.ac.uk
Tue Nov 19 17:24:30 CET 2019


 

Dear Q.E community, 

I have been attempting to parallelize an electron-phonon calculations
using irreducible representations as described in 

http://users.ictp.it/~pub_off/lectures/lns024/10-giannozzi/10-giannozzi.pdf
[1] 

However, my grid setup step with start_irr=0 and last_irr=0 produces no
output and appears to stop early. 

Input file: 

&INPUTPH
outdir='.',
trans=.true.,
ldisp=.true.,
nq1=1,
nq2=1,
nq3=1,
start_irr=0,
last_irr=0,
fildvscf='elph_vscf',
electron_phonon='interpolated',
/ 

Output file: 

Normal up to printing of the q-points to be calculated, but then just
stops abruptly before printing anything about the representations to be
done. The last few lines look like: 

Dynamical matrices for ( 1, 1, 1) uniform grid of q-points
 ( 1 q-points):
 N xq(1) xq(2) xq(3) 
 1 0.000000000 0.000000000 0.000000000 

Weirdly, I had it working for the same system not too long ago, but it
is no longer producing the necessary files in _ph0/pwscf.phsave/
directory. I've tried a few compilers/versions of q-e (including the
developer version)/combinations of input parameters with the same
results. 

Have I made a stupid mistake / has anyone had these problems before? 

Thanks for your time, 

Michael 
 

Links:
------
[1]
http://users.ictp.it/~pub_off/lectures/lns024/10-giannozzi/10-giannozzi.pdf
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20191119/bbae5f88/attachment.html>


More information about the users mailing list