Clearly, 1000 k-points (at least in a first scf cycle) are much too much.
In any case, do:
top does it show a running lapw1 ? Is it using (near 100%) cpu time. ?
Is there enough memory on this computer ?
and check case.output1(up ?)
It lists every k-point (matrix size and cpu-time. So even from a partial
output1 file you
should see how long one k-point takes and can estimate how long all should last.
Am 08.06.2015 um 18:40 schrieb Farshad Nejadsattari:
Dear Professor Blaha and wien2k community,
I am working on a structure composed of Fe, Se, O, H and Li atoms, the
initialization steps for the SCF calculations proceeded without any problem,
though after almost
a week of running the calculations nonstop, the first iteration of the SCF
cycle has not yet been completed, it is still at the lapw1 stage.
I have worked on other compounds of rather higher complexity and never have
faced this type of problem, I would truly appreciate your assistance in
resolving this issue.
I have attached my case.struct file below and in the initialization
procedure I have used a separation energy of -6 Ry, 1000 k- points and an rkmax
of 3 because of the
existence of hydrogen (I have also tried rkmax 5).
with regards,
Farshad Nejadsattari
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
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email: pbl...@theochem.tuwien.ac.at
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