[Wien] OPTIC error

Peter Blaha pblaha at theochem.tuwien.ac.at
Wed Mar 20 17:13:03 CET 2013 

I don't know where the problem is. I never ran anything else than the 
test example (bcc Fe).

If you send me your struct file to my private email (if necessary with 
some magnetic information (FM,AFM) I'm willing to look into the problem.

Regards

On 03/20/2013 10:34 AM, prasenjit roy wrote:
> Dear Prof Blaha & WIEN2k Users,
>
>
>
>                              I was doing XMCD calculation using OPTIC in
> Wien12.1. So for that I made a small test system and carried out
> calculation. Which ran successfully. But when I chose a bigger system,
> it fails. I used the same job file, same case.inop.
>                              My lineup looks like below: runsp_lapw -p
> -c ,  runsp_lapw -p -c -so, runsp_lapw -c -so -NI, runsp_lapw -c -so -s
> lapw1 -e lcore , and finally x optic -c -so -up.  The job.error file
> gives strange error, which I could not understand. Is it a memory problem?
> -------------------------------------------------------job.error------------------------------------------------------------------------------------------------
> module: Command not found.
> *** glibc detected *** /home/mhgdroy/WIEN2k_12/opticc: free(): invalid
> next size (fast): 0x00000000007eb670 ***
> ======= Backtrace: =========
> /lib/libc.so.6(+0x71e16)[0x2ae649590e16]
> /lib/libc.so.6(cfree+0x6c)[0x2ae649595b8c]
> /home/mhgdroy/WIEN2k_12/opticc[0x479bec]
> /home/mhgdroy/WIEN2k_12/opticc[0x444b10]
> /home/mhgdroy/WIEN2k_12/opticc[0x41db25]
> /home/mhgdroy/WIEN2k_12/opticc[0x40362c]
> /lib/libc.so.6(__libc_start_main+0xfd)[0x2ae64953dc8d]
> /home/mhgdroy/WIEN2k_12/opticc[0x403529]
> ======= Memory map: ========
> 00400000-00552000 r-xp 00000000 00:15 27140826
> /home/mhgdroy/WIEN2k_12/opticc
> 00752000-0075f000 rw-p 00152000 00:15 27140826
> /home/mhgdroy/WIEN2k_12/opticc
> 0075f000-02424000 rw-p 00000000 00:00 0
>   [heap]
> 2ae648c5c000-2ae648c7a000 r-xp 00000000 08:04 67110689
> /lib/ld-2.11.3.so <http://ld-2.11.3.so>
> 2ae648c7a000-2ae648c7c000 rw-p 00000000 00:00 0
> 2ae648e79000-2ae648e7a000 r--p 0001d000 08:04 67110689
> /lib/ld-2.11.3.so <http://ld-2.11.3.so>
> 2ae648e7a000-2ae648e7b000 rw-p 0001e000 08:04 67110689
> /lib/ld-2.11.3.so <http://ld-2.11.3.so>
> 2ae648e7b000-2ae648e7c000 rw-p 00000000 00:00 0
> 2ae648e7c000-2ae648efc000 r-xp 00000000 08:04 67110724
> /lib/libm-2.11.3.so <http://libm-2.11.3.so>
> 2ae648efc000-2ae6490fc000 ---p 00080000 08:04 67110724
> /lib/libm-2.11.3.so <http://libm-2.11.3.so>
> 2ae6490fc000-2ae6490fd000 r--p 00080000 08:04 67110724
> /lib/libm-2.11.3.so <http://libm-2.11.3.so>
> 2ae6490fd000-2ae6490fe000 rw-p 00081000 08:04 67110724
> /lib/libm-2.11.3.so <http://libm-2.11.3.so>
> 2ae6490fe000-2ae649115000 r-xp 00000000 08:04 67110745
> /lib/libpthread-2.11.3.so <http://libpthread-2.11.3.so>
> 2ae649115000-2ae649314000 ---p 00017000 08:04 67110745
> /lib/libpthread-2.11.3.so <http://libpthread-2.11.3.so>
> 2ae649314000-2ae649315000 r--p 00016000 08:04 67110745
> /lib/libpthread-2.11.3.so <http://libpthread-2.11.3.so>
> 2ae649315000-2ae649316000 rw-p 00017000 08:04 67110745
> /lib/libpthread-2.11.3.so <http://libpthread-2.11.3.so>
> 2ae649316000-2ae64931b000 rw-p 00000000 00:00 0
> 2ae64931b000-2ae64931d000 r-xp 00000000 08:04 67110721
> /lib/libdl-2.11.3.so <http://libdl-2.11.3.so>
> 2ae64931d000-2ae64951d000 ---p 00002000 08:04 67110721
> /lib/libdl-2.11.3.so <http://libdl-2.11.3.so>
> 2ae64951d000-2ae64951e000 r--p 00002000 08:04 67110721
> /lib/libdl-2.11.3.so <http://libdl-2.11.3.so>
> 2ae64951e000-2ae64951f000 rw-p 00003000 08:04 67110721
> /lib/libdl-2.11.3.so <http://libdl-2.11.3.so>
> 2ae64951f000-2ae649678000 r-xp 00000000 08:04 67110688
> /lib/libc-2.11.3.so <http://libc-2.11.3.so>
> 2ae649678000-2ae649877000 ---p 00159000 08:04 67110688
> /lib/libc-2.11.3.so <http://libc-2.11.3.so>
> 2ae649877000-2ae64987b000 r--p 00158000 08:04 67110688
> /lib/libc-2.11.3.so <http://libc-2.11.3.so>
> 2ae64987b000-2ae64987c000 rw-p 0015c000 08:04 67110688
> /lib/libc-2.11.3.so <http://libc-2.11.3.so>
> 2ae64987c000-2ae649881000 rw-p 00000000 00:00 0
> 2ae649881000-2ae649897000 r-xp 00000000 08:04 67110698
> /lib/libgcc_s.so.1
> 2ae649897000-2ae649a96000 ---p 00016000 08:04 67110698
> /lib/libgcc_s.so.1
> 2ae649a96000-2ae649a97000 rw-p 00015000 08:04 67110698
> /lib/libgcc_s.so.1
> 2ae649a97000-2ae649efd000 rw-p 00000000 00:00 0
> 2ae64c000000-2ae64c021000 rw-p 00000000 00:00 0
> 2ae64c021000-2ae650000000 ---p 00000000 00:00 0
> 7fffe5ad1000-7fffe5af3000 rw-p 00000000 00:00 0
>   [stack]
> 7fffe5b5c000-7fffe5b5d000 r-xp 00000000 00:00 0
>   [vdso]
> ffffffffff600000-ffffffffff601000 r-xp 00000000 00:00 0
>   [vsyscall]
> -----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
>
>
> I am also giving the case.inop file that I used,
>
> ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
> 375 1       number of k-points, first k-point
> -5.0 5.0 381 Emin, Emax for matrix elements, NBvalMAX
> XMCD 1 L23
> 6             number of choices (columns in *outmat): 2: hex or tetrag. case
> 1
> 2
> 3
> 4
> 5
> 6
> OFF           ON/OFF   writes MME to unit 4
> ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
>
>
>                                  I hope you will help me solving this
> problem and I will provide any other file if needed. Thank you very much
> in advance.
>
> With kind regards,
> Prasenjit Roy
> Electronic Structures of Materials
> Radboud University
> Nijmegen
> +31 (0) 24 36 52805
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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>

-- 

                                       P.Blaha
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