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
2ae648c7a000-2ae648c7c000 rw-p 00000000 00:00 0
2ae648e79000-2ae648e7a000 r--p 0001d000 08:04 67110689
/lib/ld-2.11.3.so
2ae648e7a000-2ae648e7b000 rw-p 0001e000 08:04 67110689
/lib/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
2ae648efc000-2ae6490fc000 ---p 00080000 08:04 67110724
/lib/libm-2.11.3.so
2ae6490fc000-2ae6490fd000 r--p 00080000 08:04 67110724
/lib/libm-2.11.3.so
2ae6490fd000-2ae6490fe000 rw-p 00081000 08:04 67110724
/lib/libm-2.11.3.so
2ae6490fe000-2ae649115000 r-xp 00000000 08:04 67110745
/lib/libpthread-2.11.3.so
2ae649115000-2ae649314000 ---p 00017000 08:04 67110745
/lib/libpthread-2.11.3.so
2ae649314000-2ae649315000 r--p 00016000 08:04 67110745
/lib/libpthread-2.11.3.so
2ae649315000-2ae649316000 rw-p 00017000 08:04 67110745
/lib/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
2ae64931d000-2ae64951d000 ---p 00002000 08:04 67110721
/lib/libdl-2.11.3.so
2ae64951d000-2ae64951e000 r--p 00002000 08:04 67110721
/lib/libdl-2.11.3.so
2ae64951e000-2ae64951f000 rw-p 00003000 08:04 67110721
/lib/libdl-2.11.3.so
2ae64951f000-2ae649678000 r-xp 00000000 08:04 67110688
/lib/libc-2.11.3.so
2ae649678000-2ae649877000 ---p 00159000 08:04 67110688
/lib/libc-2.11.3.so
2ae649877000-2ae64987b000 r--p 00158000 08:04 67110688
/lib/libc-2.11.3.so
2ae64987b000-2ae64987c000 rw-p 0015c000 08:04 67110688
/lib/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
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