[Wien] OPTIC error
Peter Blaha
pblaha at theochem.tuwien.ac.at
Fri Apr 12 14:37:27 CEST 2013
I could debug the problem with XMCD for large cells.
There were (at least) 2 severe bugs:
In subroutine sph-UPcor.frc change the allocation of
NCG1(22) --> ncg1(nat)
(this was the reason that one could run only cases up to 22 atoms).
In subroutine mmatcv.f there was another problem:
....
! calculate the matrix elements <core/p/valence>
!
xpy1_1=CZERO ! insert this line
xmy1_1=CZERO ! insert this line
z1_1=CZERO ! insert this line
if (l.gt.0)then
....
Please check this also for "small" cases, it could be that this fix
changes some results.
PS: Debugging of something like this is VERY simple: You have to
recompile with -C switch. Then the program stops giving an exact
information where the problem is.
On 03/20/2013 05:13 PM, Peter Blaha wrote:
> 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
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
--
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at WWW:
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