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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130320/f64784ab/attachment.htm>