When you use init_lapw in sequential mode, it asks many questions at
each step. In one of the steps you were asked to copy the generated
input files and you probably did not say yes at that point.
In any case, I recommend to run
x nn(or setrmt case); x sgroup; x symmetry
to check the sy
Prof Blaha:
Thanks very much for such a quick response.l I was using the command line.
Specifically, Iused init_lapw starting with the .struct file I'm attaching. I
didn't modify any of the files that resulted from the various sub processes. I
woild be glad to send anything else you might find
No, if you use the recommended scripts / procedure for initialization.
You did not write how you did the calculations, so we can't help.
w2web / command line ? Which commands
Am 25.05.2020 um 05:57 schrieb Arthur H. Edwards:
I am jsut running a test case with GaN in the zinc blend struct
I am jsut running a test case with GaN in the zinc blend structure. dstart
fails because the case.in1c and case.in2c files are missing. I'v hand copied
case.in1_st and case.in2_st into the associated files, and was able to
comp0lete3 the run_lapw. I'm just wondering whether I will always have to
4 matches
Mail list logo
