[Wien] [SPAM?] WIEN2k-1487

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[Wien] nn-bonglength factor

First thing you have to learn is to post proper questions. This includes that you give us some reasonable information about the problem. You wrote: ... I get only Error and Warnings. So what kind of errors ??? How should we know ??? You need to list at least part of the errors ... Anyway, my

[Wien] lapw2 SIGSEV (9.1)

static and/or dynamic linking ??? Laurence Marks schrieb: On a 32bit machine, I cannot get the latest lapw2 to run -- even dropping the compilation down to FOPT = -FR -mp1 -prec_div -C -g. I always get a SIGSEV on first entry into l2main, with nothing useful (to me anyway) showing up with

[Wien] STM images

I'd check k-points! Since one gets the density from a very small E-interval, a crude k-mesh could miss the contributions from some k-points. Laurence Marks schrieb: Has anyone done a careful study of how STM images depend upon convergence parameters, e.g. oversampling, step at the RMT, RKMAX,

[Wien] lapw2 SIGSEV (9.1)

The answer of Intel is found in all release notes of the Fortran Compilers 8.0 and higher: ... On Linux also note that many 32bit Linux distributions ship with a pthread static library ibpthread.a) that at runtime will fix the stacksize to 2093056 bytes regardless of the ulimit setting. To avoid

[Wien] Segmentation faults (dstart/lapw2/maybe elsewhere)

NO ! Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at

[Wien] lapw2 SIGSEV (9.1)

The fix was to remove a -static option in the linking, at least for the 32bit machines. (N.B., I would not recommend the options -no-prec-div and instead would use -mpi -prec_div -ipo1; the options you are using will be very slightly faster but at the expense of accuracy, and -ipo1 is faster for

[Wien] lapw2 SIGSEV (9.1)

sorry if there is a misunderstanding, the text below is nothing but an original part of the Intel Compiler Release Notes, my recommendation that I usually give is indeed ... -mp1 (not -mpi) -prec_div etc. ... (note that Version 11 of the Fortran Compiler has some new switches to control the

[Wien] Error

I want to know what the problem is... I have tried for 6 hours, but I cannot figure out what the wrong is. All my best, Jihoon Park -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090807/e104ccbe

[Wien] spin orbital error

, Jihoon Park -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090807/4cd9c0a1/attachment.htm