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

[Laurence Marks]

It is almost impossible to know what has happened as this involves us
guessing.

A. Look at your dayfile, and at the bottom of all the case.output* files.
Did the various steps work or fail? I suspect that one of your earlier
steps failed.
B. How did you compile? Did you use gfortran,  ifort or what? What options?

Pleeeeeaaaaaasssse stop and think for a bit. Your email is rather like me
asking if you know Anita in Jaipur.

---------------------------
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 6, 2013 7:27 AM, "Krisna Swaroop Sharma" <
sharma.krishnaswaroop at gmail.com> wrote:

>   Dear Prof. Blaha
>  I am facing two problems:
>  1) I have installed WIEN 2K12 on INTEL-LENOVO laptop using ubantu as
> OPerating software by using input as prescribed in the user guide. No error
> was observed during installation. However on using it for TiC problem it
> works fine for struct gen, view structure and initialization, however on
> running scf cycle in first run lapw0, lapw1, lapw2  and lcore run but it
> gives error in mixer and stops. Error message- is as given below:
>
> *** glibc detected *** /root/Desktop/wien2k12/mixer: malloc(): memory corruption: 0x09b12008 ***
> ======= Backtrace: =========
> [0x816e1ef]
> [0x816f87e]
> [0x8171406]
> [0x814393f]
> [0x8146286]
> [0x81361a0]
> [0x8049d4d]
> [0x8057401]
> [0x8048a54]
> [0x8158c51]
> [0x8048ced]
> ======= Memory map: ========
> 08048000-08202000 r-xp 00000000 08:05 8666853    /root/Desktop/wien2k12/mixer
> 08202000-08204000 rw-p 001b9000 08:05 8666853    /root/Desktop/wien2k12/mixer
> 08204000-082ba000 rw-p 00000000 00:00 0
> 09adb000-09b40000 rw-p 00000000 00:00 0          [heap]
> 40000000-40001000 r-xp 00000000 00:00 0          [vdso]
> 40001000-40343000 rw-p 00000000 00:00 0
> 40400000-40421000 rw-p 00000000 00:00 0
> 40421000-40500000 ---p 00000000 00:00 0
> bfd07000-bfd29000 rw-p 00000000 00:00 0          [stack]
>
> >   stop error
> Calculating TiC in /root/WIEN2k/TiC
> on server-Lenovo-IdeaPad-S400 with PID 21284
> using WIEN2k_12.1 (Release 22/7/2012) in /root/Desktop/wien2k12
>
>
>     start 	(Fri Jun  7 04:47:15 IST 2013) with lapw0 (40/99 to go)
>
>     cycle 1 	(Fri Jun  7 04:47:15 IST 2013) 	(40/99 to go)
>
> >   lapw0 	(04:47:15) 8.7u 0.0s 0:08.82 99.7% 0+0k 256+440io 1pf+0w
> >   lapw1     	(04:47:24) 2.8u 0.3s 0:03.15 99.6% 0+0k 0+2952io 0pf+0w
> >   lapw2     	(04:47:27) 1.7u 0.0s 0:01.79 100.0% 0+0k 0+480io 0pf+0w
> >   lcore	(04:47:29) 0.0u 0.0s 0:00.03 100.0% 0+0k 0+240io 0pf+0w
> >   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
>
>  Can you help me how to get rid of this problem and make WIEN 2K 12 working.
>
> 2) While working on WIEN2K10 it has been observed that when
>
> we give path using x-crysden for bannd structure calculcation,
> it does not accept and give the message that for path with x-crysden
> x-windows system required. It give band structure with internal path
>  but not with path given by us. How to install x-windows system or
>
> give path.
>
> I will feel obliged for necessary guidance in the matter.
>
> Sincerely Yours,
>
> K. S. Sharma
>
> The IIS University, Jaipur, India
>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130606/4ee3e54e/attachment.htm>