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Dear Ajay,
You should provide some more information such as ifort version.
Some people have already discussed that WIEN2k_ver11 cannot be
compiled properly with some later version of ifort.
I examined upto ifort (composer xe) update 4 works but no later version.
Some people use much earlier
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While what Gavin says is correct in general, you need to determine
what the problem is yourself better by some simpler methods. From a
terminal in the main distribution directory do
cd SRC_dipan ; make
The make command will give you an error message. Read it, understand
it, look it up on the
Dear all:
I am experiencing a problem with the (k-point) parallel version of lapw1 in the
newest WIEN2K, version 12. lapw1 works fine in single processor mode but when
I go to run lapw1 -p I get the error messages below.
I was using the 2010 version of WIEN2K and did not have these problems.
It is hard to know exactly, but it looks like there is something not
correct with your combination of machine file and/or how
parallel_options is setup and/or communications. The message
/home/dp3/CoSi not found indicates some bash/OS issue that has no
connection to the compilation options.
Thanks so much, Laurence. Changing parallel_options to the values in the
earlier version seems to rectify the problem - David Parker
On 8/6/12 10:44 AM, Laurence Marks L-marks at northwestern.edu wrote:
It is hard to know exactly, but it looks like there is something not
correct with your
It depends a bit on what you are looking for.
We were interested in GaAs and the relative change of positions of Ga and As
atoms
under the E-filed.
For this question such large cells are necessary, because in this setup we had
2 kinks
and the relaxations near the kink are very much influenced by
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