Hard to say. Do you have the required energy files ???
ls -als *.energy*
lapw2 uses .processes file and not .machines file, thus in
runs with a queuing system this may lead to problems.
I suggest a new job with
x lapw1 -p
x lapw2 -qtl -p
Am 30.10.2013 12:51, schrieb Yedu Kondalu:
Dear Pr
I can confirm the problem. It will happen to all structures with
non-primitive translations in the symmetry operations which cannot be
written as 1/n.
Seems to be a logical but in SRC_pairhess/struct2cif.f.
In subroutine tau2xyz.f it was assumed that non-primitive translations
of a symmetry
Dear Prof. Peter Blaha,
I want to do a DOS calculation for a compound, First I ran SCF
calculation using 4 x 8 (= 32 processors) in my HPC and then I tried to
calculate DOS with same configuration 4 x 8 = 32 processors with a command
x lapw2 -qtl -p in the script file. But the job terminates
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