Hello,
I have been working on the second lesson for Response Function calculations (RF2), using the same input files as ABINIT 6.4.1 tutorial. My problem is that ANADDB does not produce the band2eps.freq file as an output file (which is necessary for obtaining phonon band structure using band2eps command).
Can anyone help me please? Thank you very much in advance
ANADDB does not produce <filename>_band2eps.freq file
Moderators: mverstra, joaocarloscabreu
Re: ANADDB does not produce <filename>_band2eps.freq file
Hi,
it seems the names of the output files have been renamed, so you have to change the trf2_6.files file accordingly. It should become (third line changed):
trf2_6.in
trf2_6.out.eps
trf2_5.out_B2EPS.freq
no
This way the eps file will be generated and you can continue following the tutorial.
it seems the names of the output files have been renamed, so you have to change the trf2_6.files file accordingly. It should become (third line changed):
trf2_6.in
trf2_6.out.eps
trf2_5.out_B2EPS.freq
no
This way the eps file will be generated and you can continue following the tutorial.
Re: ANADDB does not produce <filename>_band2eps.freq file
Dear Hartwin,
Thank you very much for your suggestion. It helped me a lot. However, there is a difference between the previous _band2eps.freq file and the renewed _B2EPS.freq file and that is the former file was supposed to consist of 71 rows (lines) and 6 columns as data, however the latter is a one-column data file of 71x6 = 426 lines. So in order to modify this file to avoid "the lack of LO-TO splitting for the ANADDB treatment of the first list of vector", I changed the 1x6 = 6th and 31x6 = 186th data (which seems quite reasonable, for transforming a matrix into a vector) but it did not work! the phonon band structure was even worse. Finally I found out (quite accidentally) that I must have changed the 1x6-1 = 5th and 31x6-1 = 185th data instead (which corresponds to the 5th column of previous _band2eps.freq file. I overcame my problem, though I think the tutorial is better to be renewed.
Best
Thank you very much for your suggestion. It helped me a lot. However, there is a difference between the previous _band2eps.freq file and the renewed _B2EPS.freq file and that is the former file was supposed to consist of 71 rows (lines) and 6 columns as data, however the latter is a one-column data file of 71x6 = 426 lines. So in order to modify this file to avoid "the lack of LO-TO splitting for the ANADDB treatment of the first list of vector", I changed the 1x6 = 6th and 31x6 = 186th data (which seems quite reasonable, for transforming a matrix into a vector) but it did not work! the phonon band structure was even worse. Finally I found out (quite accidentally) that I must have changed the 1x6-1 = 5th and 31x6-1 = 185th data instead (which corresponds to the 5th column of previous _band2eps.freq file. I overcame my problem, though I think the tutorial is better to be renewed.
Best