[Wien] compiling of WIEN2K..11.1 version

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[Wien] compiling of WIEN2K..11.1 version

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

[Wien] compiling of WIEN2K..11.1 version

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[Wien] compiling of WIEN2K..11.1 version

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[Wien] compiling of WIEN2K..11.1 version

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

[Wien] Parallel lapw1 bug, WIEN2K_12?

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.

[Wien] Parallel lapw1 bug, WIEN2K_12?

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.

[Wien] Parallel lapw1 bug, WIEN2K_12?

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

[Wien] Electric Field Effects

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