[Wien] not getting case.epsilon and other optic output files
Dr. K. C. Bhamu
kcbhamu85 at gmail.com
Thu Dec 1 11:03:14 CET 2016
Dear Users
In my previous cases, I was getting all case.epsilon, case.absorb,.. etc
but for a DFT+U and mBJ+U I am not getting these flles.
What I followed is
min -j 'runsp_c_lapw -p -I -ec 0.00001 -cc 0.0001 -i 80 -fc 2 -NI
My scf was conversed well without any error
I followed this:
x_lapw lapw1 -p -up
x_lapw lapw1 -p -dn
x_lapw lapw2 -p -fermi -up
x_lapw lapw2 -p -fermi -dn
x_lapw optic -p -up
x_lapw optic -p -dn
x_lapw joint -p -up
x_lapw joint -p -dn
addjoint-updn_lapw -p
x_lapw kram -p
my log file
Thu Dec 1 15:35:02 IST 2016> (x_lapw) lapw1 -p -up
Thu Dec 1 15:35:33 IST 2016> (x_lapw) lapw1 -p -dn
Thu Dec 1 15:36:04 IST 2016> (x_lapw) lapw2 -p -fermi -up
Thu Dec 1 15:36:06 IST 2016> (x_lapw) lapw2 -p -fermi -dn
Thu Dec 1 15:36:07 IST 2016> (x_lapw) optic -p -up
Thu Dec 1 15:36:36 IST 2016> (x_lapw) optic -p -dn
Thu Dec 1 15:37:05 IST 2016> (x_lapw) joint -p -up
Thu Dec 1 15:37:27 IST 2016> (x_lapw) joint -p -dn
Thu Dec 1 15:37:45 IST 2016> (x_lapw) kram >>>> also tried with (-p
switch)
Another query: Should we add -p switch to spaghetti, tetra and kram if the
case is running in parallel environment?
Sincere
Bhamu
------------------------------------------------
Dr. K. C. Bhamu
(UGC-Dr. D. S. Kothari Postdoc Fellow)
Department of Physics
Goa University, Goa-403 206
India
Mob. No. +91-9975238952
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20161201/4e20f695/attachment.html>
More information about the Wien
mailing list