[Wien] subject: 1) error in scf mixer in wien 2k.12 2) problem in giving path by x-crysden

[Laurence Marks]

The fact that lapw0 did not compile properly should have warned you. There
are patches for the fft routines for version 12.1 that need to be applied
to both lapw0 & lapw2 if you are not using fftw. Please search the mailing
list, apply these then recompile these programs.

I suspect that lapw2 did not work, but this was not correctly trapped. (I
think this can occur in run_lapw but I have not tracked it down.) You can
check case.output2, case.clmval and case.scf2.

After recompiling do "clean_lapw -s" then rerun and let us know.

As an aside, with only 4Gb of memory you are not going to be able to do
much.

---------------------------
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
 On Jun 7, 2013 11:16 PM, "Krisna Swaroop Sharma" <
sharma.krishnaswaroop at gmail.com> wrote:

>  Dear Prof. Marks
>                         Thank you for your prompt reply. The required
> details for installation of WIEN 2K12.1 adopted by us are as given here
> under:
> System: Laptop LENOVO with INTEL chip, 4Gb ram and 230 Gb hard disk
> Plate form: Ubuntu
> Compilers: gfortran and gcc
> V option chosen: gfortran and goto library
> After compilation SRC_hf was not properly compiled, which was ignored by
> us
> LAPW0 was also showing error. To solve this error LAPW0 in WIEN2K12 was
> replaced by LAPW0 from WIEN2K10, then it worked.
> *It seems error might have occurred in SCR_hf and LAPW0 stages which were
> not correctly compiled. We do not know how to remedy these mistakes in
> compilation? May be some mistake we may have committed in giving options.
>
>  After configuration  when we run the software for TiC problem to check
> proper installation of WIEN2K12.1, it was observed that
> * w2web works well
> * Struct_Gen also works well
> * X-XRYSDEN works well and correct structure is obtained
> * All steps of Initialize calculation work fine without any error. We used
> w2web for initializing. We used default values, such as Potential used was
> default 96 version, cut off energy -6.0 eV, spin up, number of points 1000
> and no spin polarization
>   (rmt)minxkmax=7.0, gmin=10...., gmax=12.0. No mistake or warning was
> seen at any stage.
> * On running scf cycle for energy convergence 0.0001 and charge
> convergence 0.001, in 1st cycle only Lapw0, Lapw1, Lapw2 and Lcore are
> done, but it gives error for mixer and stops. The error message is:
> "error: command /root/Desktop/wien2k12/mixer mixer.def failed"
> ***glibc detected*** /root/Desktop/wien2k12/mixer:malloc(): memory
> corruption:   0x09b12008***
> followed by Backtrace and Memory map which was sent by me in earlier mail
> > stop error calculating TiC in /root/WIEN2k/TiC on
> serverLenovo-ideaPad-5400 with PID 21284 using WIEN2k_12.1 (Release
> 22/7/2012) in /root/Desktop/wien2k12
> Day file was also sent in my last mail. The output of mixer in Day file is:
> >mixer(04:47:29) Aborted
> 0.0u 0.0s 0.00.03 66.6% 0+0k 0+8io 0pf+ 0w
> error:command /root/Desktop/wien2k12/mixer mixer.def failed
> I hope with the details given as above some clue for the error committed
> by us may be possible. I hope if some guidelines are received we will be
> able to correctly compile WIEN2K12.1
>  With kind regards.
> K.S.Sharma
> The IIS University
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130608/1bc9a6dc/attachment.htm>