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
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