[Wien] OMP_NUM_THREADS

Dear Gerhard, Thank you very much for your respond. I am a bit slow in catching up with what you are saying, may I rephrase what you've suggested and see is I could understand what you are suggesting: For 4 k-points and 4 mkl thread - do you mean I would set 4 lines of 1:localhost in the

[Wien] OMP_NUM_THREADS

Dear Gerhard, Thank you very much for your detailed reply. It is very clear. I am very grateful for your kind help. have a nice day. Kind regards, Qiwen --Original Message-- From:Gerhard Fecherfecher at uni-mainz.de To:A Mailing list for WIEN2k userswien at zeus.theochem.tuwien.ac.at

[Wien] Forces using Tetra

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[Wien] WARNING: R0 for atom 1 Z= 92.00 too big Error

IBS) current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ Can anybody suggest on this issue Thanks Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110728/7a2ae4f0

[Wien] Forces using Tetra

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[Wien] X-ray diffraction pattern

Dear Prof Blaha and Wien2k user How to calculate x-ray diffraction pattern using WIEN2K? Please suggest any manual on this. Regards, Uday Dept.of Physics IIT Kanpur India

[Wien] WARNING: R0 for atom 1 Z= 92.00 too big Error

Dear Ghosh, I do not think that the warning is related to your compilation option. This issue is covered in the FAC of Wien2k website: http://www.wien2k.at/reg_user/faq/ Try first to decrease R0 in the CASE.struct file. Hope this help Pascal * Anglais - d?tect? * Anglais *

[Wien] Forces using Tetra

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[Wien] Forces using Tetra

Sorry, I do not know a paper. My understanding of this issue is incomplete as I have not been able to formulate it properly. I suspect that he was worried about the derivatives of the partial occupancies with position, which are not going to be exactly right except in the limit of a large number

[Wien] X-ray diffraction pattern

You can get the densities via lapw3 -- but it will not plot it for you, that you have to do. (N.B., the difference between DFT densities and the independent atom approximation is so small that you will only see if with very precise TED/X-ray data. For most purposes standard programs are more than

[Wien] WARNING: R0 for atom 1 Z= 92.00 too big Error

No, it is not compilation. The earlier versions did not check this very carefully -- it was probably not fully known then that too large an R0 for heavy atoms can lead to problems. A slightly convoluted way to handle this is to do x struct2cif cif2struct *.cif This first converts your

[Wien] (no subject)

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[Wien] WARNING: R0 for atom 1 Z= 92.00 too big Error

Dear Dr.Marks, It indeed works. Thanks But I am amazed as to why a similar issue was raised some time back and the solution was provided based on the optimization level (O1 and O2) and on the compiler and linker options. Are these issues related? Thanks again. Suddhasattwa -Original

[Wien] Error: 'LOPW plane waves exhausted'

This is tricky, particularly as something in your email triggered gmail's spam filter. More information than you want to know. A change was made in Wien2k 11 was made to improve the orthogonality of the orbitals, to get rid of what I call ghost forces that showed up with MSR1a. These are sudden,

[Wien] WARNING: R0 for atom 1 Z= 92.00 too big Error

No idea, this should have nothing to do with optimization (probably the issue was different). On Thu, Jul 28, 2011 at 8:49 AM, Ghosh SUDDHASATTWA ssghosh at igcar.gov.in wrote: Dear Dr.Marks, It indeed works. Thanks But I am amazed as to why a similar issue was raised some time back and the

[Wien] Error: 'LOPW plane waves exhausted'

I forgot to remove the PGP signature. That's probably the reason why the filter was triggered. Regarding the plane waves exhaust, I guess that it is a more difficult problem than just a too low RKmax value, because I have increased RKmax up to 12 and I still observe Wien2K crashing. For now, I

[Wien] Error: 'LOPW plane waves exhausted'

Please send me the struct (off the listserver) -- I will play around. Peter is the one who will eventually solve this, but I guess he is on travel. A hack -- reduce the symmetry keeping the same cell, or perhaps switch to the primitive. This can be done but needs some experience with Wien2k.