[Wien] (no subject)

for Boltztrap? ?? Best Regards Ali -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2010/b30b419c/attachment.htm

[Wien] number of k-points problem when plotting band structure

I have tried another system. It goes well. Thanks! wangjingjing at ciac.jl.cn ??2011-11-10

[Wien] core dumped

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[Wien] errors during instalation.

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[Wien] core dumped

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[Wien] core dumped

Sorry, but nobody is going to be able to help you with such little information. Did you run the standard TiO2 and TiC problems first? Do they work? Did you look in the *.error files to see if anything went wrong? Did you look in the case.output1up file to see where it stopped? Did you check the

[Wien] MKL FATAL ERROR on load the function mkl_blas_dpotrf_u_small

uplapw1.def failed stop error Thank you for helps. Sincerely, sufyan Naji -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2010/69ca4c0e/attachment.htm

[Wien] errors during instalation.

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[Wien] MKL FATAL ERROR on load the function mkl_blas_dpotrf_u_small

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[Wien] MKL FATAL ERROR on load the function mkl_blas_dpotrf_u_small

Read! You have mixed linking to Compiler/11.1 and composerxe-2011.3.191. These are different versions, and can easily lead to chaos. Yes, this will require that you read up and understand a bit about linking, environments and similar -- and you need to do this as it is not possible for me or

[Wien] (no subject)

You have to combine them. Simply concatenate them (cat command) and then remove the header-lines from all the different cases (except the first one). Am 10.11.2011 11:52, schrieb ali ghafari: Dear Prof. Blaha I want to use Boltztrap code for calculating Transport properties. As I know, I

[Wien] Volume optimizer for orthorhombic structre

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[Wien] Volume optimizer for orthorhombic structre

In which case you have two options: a) Use more and/or faster computers/cores b) Reduce the accuracy of the calculation. A common mistake is to use an RKMAX of 7 with small RMTs, whereas one should somewhat scale as RKMAX/min(RMT). Warning: it is not exactly this and one has to increase slightly

[Wien] (no subject)

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[Wien] WIEN2k on Xeon 5500 Series

Hi, I am experiencing a segmentation fault when running WIEN2k compiled using the most recent version of the Intel FORTRAN compiler MKL library (composer_xe_2011_sp1.7.256). The computer it's being run on is a 2009 Mac Pro with 2 quad core intel xeon 5500 series processors at 2.93GHz and 8GB RAM.

[Wien] WIEN2k on Xeon 5500 Series

Hi Aaron, If you have been following some of the recent mailing list posts, I think this error is because of the intel compiler. I had the same or similar error with update 6. I never tried update 7, but it sounds like the compiler does not seem to be compiling the Wien2k code correctly

[Wien] lapw1 -c error

Hello, I maintain our Wien2k computer and a student sent me this error. I am unable to pinpoint this error. Thanks for your help, Jason Vielma Quoting Robert Kykyneshi kykynesr at science.oregonstate.edu:

[Wien] WIEN2k on Xeon 5500 Series

Great, thank you I will try this. I haven't seen this as I'm new to the mailing list. I actually eliminated the the segmentation fault by linking to libmkl_mc.so explicitly, this however has caused an error in SECLR4. Don't think I'm further along, but at least the error is different.

[Wien] lapw1 -c error

This looks very strange. The scripts should pickup the complex option (-c) if a non-zero case.in1c exists in the directory and then continue with it. I would recreate the case and check that there is not something strange in the input, maybe change to -xf in lapw1cpara. If all else fails attach