Dear Dr. A. Van de Walle and the users of ATAT,
when I was using the fitfc code to calculate the quansi-harmonic calculation: after the second time to use command ‘fitfc -er=7.8 -ns=5 -ms=0.02 -dr=0.1’ (the same command used to produce the vol* file). I only have one file in each vol_* ('like 'vol_0/p+0.1_7.8_0) is that correct?
in the manual, it said every vol_* file contains a number of subdirectories.
and if I just use each one subdirectory in the vol_*, after ‘fitfc -f -fr=3.5 -df=kpath’ there is no fitfc.out produced.
Can you give me some suggestions?
even when I change the -er number, in each strained volume file, there still exist only one magnitude of perturbation.like:
vol_0.5
p+0.2_11.5_0
p-0.2_11.5_0
vol_0
p+0.2_11.5_0
p-0.2_11.5_0
vol_1.5
p+0.2_11.5_0
p-0.2_11.5_0
vol_1
p+0.2_11.5_0
p-0.2_11.5_0
vol_2
p+0.2_11.5_0
p-0.2_11.5_0