Dear Users,
I read userguide and plot my band structure according to that.
The process is
after a successful scf
making case.klist_band
x lapw1 -band
x lapw2 -qtl -band
editing case.insp
x spaghetti
plot ...
my questions:
1- I saw case.energy but I want to know from which file
Dear Users,
I encountered with the following error before in lapw1 at cycle 3, I used
the following procedure as prof. Blaha answered there was everything ok, but
know in another run I have the same error at cycle 11 ,linearization is at
the first cycle, then what should I do now?
Prof. answered
Probably due to the-in1new 3 switch
Continue with -in1orig; but try to identify the problem by inspecting
case.in1 (probably the energies of a LO and APW for the same l are too close).
This error can also occur, when your struct file is "wrong" (specifying 2 atoms
at the same position, w
Dear users,
I start a run_lapw -cc 0.0001 -in1new3 for a fcc unit cell but after
4 cycle it stops because of the followed error at lapw1:
Cholesky INFO =12935
'SECLR4' - POTRF (Scalapack/LAPACK) failed.
Would you please help me?
Is there anything wrong with the method of diagonalizatio
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