Dear Prof Blaha & WIEN2k Users,<div> </div><div><br></div><div><br></div><div><br></div><div> 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.</div>
<div> 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?</div>
<div>-------------------------------------------------------job.error------------------------------------------------------------------------------------------------</div><div><div>module: Command not found.</div><div>*** glibc detected *** /home/mhgdroy/WIEN2k_12/opticc: free(): invalid next size (fast): 0x00000000007eb670 ***</div>
<div>======= Backtrace: =========</div><div>/lib/libc.so.6(+0x71e16)[0x2ae649590e16]</div><div>/lib/libc.so.6(cfree+0x6c)[0x2ae649595b8c]</div><div>/home/mhgdroy/WIEN2k_12/opticc[0x479bec]</div><div>/home/mhgdroy/WIEN2k_12/opticc[0x444b10]</div>
<div>/home/mhgdroy/WIEN2k_12/opticc[0x41db25]</div><div>/home/mhgdroy/WIEN2k_12/opticc[0x40362c]</div><div>/lib/libc.so.6(__libc_start_main+0xfd)[0x2ae64953dc8d]</div><div>/home/mhgdroy/WIEN2k_12/opticc[0x403529]</div><div>
======= Memory map: ========</div><div>00400000-00552000 r-xp 00000000 00:15 27140826 /home/mhgdroy/WIEN2k_12/opticc</div><div>00752000-0075f000 rw-p 00152000 00:15 27140826 /home/mhgdroy/WIEN2k_12/opticc</div>
<div>0075f000-02424000 rw-p 00000000 00:00 0 [heap]</div><div>2ae648c5c000-2ae648c7a000 r-xp 00000000 08:04 67110689 /lib/<a href="http://ld-2.11.3.so">ld-2.11.3.so</a></div>
<div>2ae648c7a000-2ae648c7c000 rw-p 00000000 00:00 0</div><div>2ae648e79000-2ae648e7a000 r--p 0001d000 08:04 67110689 /lib/<a href="http://ld-2.11.3.so">ld-2.11.3.so</a></div><div>2ae648e7a000-2ae648e7b000 rw-p 0001e000 08:04 67110689 /lib/<a href="http://ld-2.11.3.so">ld-2.11.3.so</a></div>
<div>2ae648e7b000-2ae648e7c000 rw-p 00000000 00:00 0</div><div>2ae648e7c000-2ae648efc000 r-xp 00000000 08:04 67110724 /lib/<a href="http://libm-2.11.3.so">libm-2.11.3.so</a></div><div>2ae648efc000-2ae6490fc000 ---p 00080000 08:04 67110724 /lib/<a href="http://libm-2.11.3.so">libm-2.11.3.so</a></div>
<div>2ae6490fc000-2ae6490fd000 r--p 00080000 08:04 67110724 /lib/<a href="http://libm-2.11.3.so">libm-2.11.3.so</a></div><div>2ae6490fd000-2ae6490fe000 rw-p 00081000 08:04 67110724 /lib/<a href="http://libm-2.11.3.so">libm-2.11.3.so</a></div>
<div>2ae6490fe000-2ae649115000 r-xp 00000000 08:04 67110745 /lib/<a href="http://libpthread-2.11.3.so">libpthread-2.11.3.so</a></div><div>2ae649115000-2ae649314000 ---p 00017000 08:04 67110745 /lib/<a href="http://libpthread-2.11.3.so">libpthread-2.11.3.so</a></div>
<div>2ae649314000-2ae649315000 r--p 00016000 08:04 67110745 /lib/<a href="http://libpthread-2.11.3.so">libpthread-2.11.3.so</a></div><div>2ae649315000-2ae649316000 rw-p 00017000 08:04 67110745 /lib/<a href="http://libpthread-2.11.3.so">libpthread-2.11.3.so</a></div>
<div>2ae649316000-2ae64931b000 rw-p 00000000 00:00 0</div><div>2ae64931b000-2ae64931d000 r-xp 00000000 08:04 67110721 /lib/<a href="http://libdl-2.11.3.so">libdl-2.11.3.so</a></div><div>2ae64931d000-2ae64951d000 ---p 00002000 08:04 67110721 /lib/<a href="http://libdl-2.11.3.so">libdl-2.11.3.so</a></div>
<div>2ae64951d000-2ae64951e000 r--p 00002000 08:04 67110721 /lib/<a href="http://libdl-2.11.3.so">libdl-2.11.3.so</a></div><div>2ae64951e000-2ae64951f000 rw-p 00003000 08:04 67110721 /lib/<a href="http://libdl-2.11.3.so">libdl-2.11.3.so</a></div>
<div>2ae64951f000-2ae649678000 r-xp 00000000 08:04 67110688 /lib/<a href="http://libc-2.11.3.so">libc-2.11.3.so</a></div><div>2ae649678000-2ae649877000 ---p 00159000 08:04 67110688 /lib/<a href="http://libc-2.11.3.so">libc-2.11.3.so</a></div>
<div>2ae649877000-2ae64987b000 r--p 00158000 08:04 67110688 /lib/<a href="http://libc-2.11.3.so">libc-2.11.3.so</a></div><div>2ae64987b000-2ae64987c000 rw-p 0015c000 08:04 67110688 /lib/<a href="http://libc-2.11.3.so">libc-2.11.3.so</a></div>
<div>2ae64987c000-2ae649881000 rw-p 00000000 00:00 0</div></div><div><div>2ae649881000-2ae649897000 r-xp 00000000 08:04 67110698 /lib/libgcc_s.so.1</div><div>2ae649897000-2ae649a96000 ---p 00016000 08:04 67110698 /lib/libgcc_s.so.1</div>
<div>2ae649a96000-2ae649a97000 rw-p 00015000 08:04 67110698 /lib/libgcc_s.so.1</div><div>2ae649a97000-2ae649efd000 rw-p 00000000 00:00 0</div><div>2ae64c000000-2ae64c021000 rw-p 00000000 00:00 0</div><div>
2ae64c021000-2ae650000000 ---p 00000000 00:00 0</div><div>7fffe5ad1000-7fffe5af3000 rw-p 00000000 00:00 0 [stack]</div><div>7fffe5b5c000-7fffe5b5d000 r-xp 00000000 00:00 0 [vdso]</div>
<div>ffffffffff600000-ffffffffff601000 r-xp 00000000 00:00 0 [vsyscall]</div></div><div>-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------</div>
<div><br></div><div><br></div><div>I am also giving the case.inop file that I used, </div><div><br></div><div>----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------</div>
<div><div>375 1 number of k-points, first k-point</div><div>-5.0 5.0 381 Emin, Emax for matrix elements, NBvalMAX</div><div>XMCD 1 L23</div><div>6 number of choices (columns in *outmat): 2: hex or tetrag. case</div>
<div>1</div><div>2</div><div>3</div><div>4</div><div>5</div><div>6</div><div>OFF ON/OFF writes MME to unit 4</div></div><div>------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------</div>
<div><br></div><div><br></div><div> I hope you will help me solving this problem and I will provide any other file if needed. Thank you very much in advance. </div><div><br></div><div>With kind regards,</div>
<div><div><font color="#009900" face="georgia, serif">Prasenjit Roy</font><div><font color="#009900" face="georgia, serif">Electronic Structures of Materials</font></div><div><font color="#009900" face="georgia, serif">Radboud University</font></div>
<div><font color="#009900" face="georgia, serif">Nijmegen</font></div><div><font face="georgia, serif"><span style="font-size:12px;background-color:rgb(255,255,255)"><font color="#ff0000">+</font><font color="#009900">31 (0) 24 36 </font></span><span style="color:rgb(0,153,0);background-color:rgb(255,255,255);font-size:12px">52805</span></font></div>
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