[ANSWERED] problem with response tutorial trf2_5 and trf2_6
Posted: 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.
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.