[ANSWERED] problem with response tutorial trf2_5 and trf2_6

Phonons, DFPT, electron-phonon, electric-field response, mechanical response…

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brehmj
Posts: 35
Joined: Thu Jan 20, 2011 3:18 pm

[ANSWERED] problem with response tutorial trf2_5 and trf2_6

Post by brehmj » Sun Sep 11, 2011 7:44 pm

When I run trf2_5.files, I get an output files like this:
6390 2011-09-11 13:38 trf2_5.out_B2EPS.freq
25560 2011-09-11 13:38 trf2_5.out_B2EPS.displ
trf2_5.outB
trf2_5.log

I do not get a trf2_5band2eps.freq.

My trf2_5.files file is the one that comes with the package:
trf2_5.in
trf2_5.out
trf2_3.ddb.out
trf2_5_band2eps
trf2_dummy1
trf2_dummy2
trf2_dummy3



I note that the outputted trf2_5.out_B2EPS.freq from the run has a 1 column output.

When I try to run trf2_6.files, I get an fortran error if this line is in it: trf2_5band2eps.freq.
If I edit it to trf2_5.out_B2EPS.freq, the program runs, and then doing a gv yields a phonon band plot as indicated in the RF2 tutorial.

But... I do not see any way to correct for the LO-TO splitting now as the trf2_5band2eps.freq is empty.

Can someone direct me as to what is going wrong?

Thanks,
John B.

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jzwanzig
Posts: 504
Joined: Mon Aug 17, 2009 9:25 am

Re: problem with response tutorial trf2_5 and trf2_6

Post by jzwanzig » Fri Sep 23, 2011 3:03 am

the lo-to splitting will also be in the anaddb output file.
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com

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