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2009021425木虫 (小有名气)
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[求助]
L2main - QTL-B Error 已有1人参与
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各位同学各位老师，我才学用wien2k，运行时出现一个问题，请教各位 我在运行runsp_lapw -p -ec 0.000001时，出现如下错误 hostr@host:~/WIEN2k/TiC01$ runsp_lapw -p -ec 0.000001 hup: Command not found. LAPW0 END LAPW1 END LAPW1 END LAPW2 - FERMI; weights written L2main - QTL-B Error L2main - QTL-B Error L2main - QTL-B Error . . . L2main - QTL-B Error cp: cannot stat '.in.tmp': No such file or directory grep: No match. > stop error Sample Text Intel MKL ERROR: Parameter 3 was incorrect on entry to DGEMM . Intel MKL ERROR: Parameter 3 was incorrect on entry to DGEMM . Intel MKL ERROR: Parameter 3 was incorrect on entry to DGEMM . . . . Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM . Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM . Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM . Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM . 269.1u 252.0s 0:16.62 3135.4% 0+0k 0+75560io 4pf+0w Summary of lapw1para: host k=0 user=0 wallclock=0 269.4u 252.1s 0:19.00 2745.0% 0+0k 0+83880io 4pf+0w > lapw2 -up -p (19:31:29) running LAPW2 in parallel mode host 37.4u 0.9s 0:01.51 2545.6% 0+0k 0+17080io 4pf+0w Summary of lapw2para: host user=37.4 wallclock=1.51 ** LAPW2 crashed! 37.6u 1.0s 0:02.73 1417.5% 0+0k 0+18480io 4pf+0w error: command /home/host/wien2k-18.2/lapw2para -up uplapw2.def failed > stop error 请教各位老师各位同学，有什么好的办法呢 |
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QTL-B Error Notes - Not always but a lot (99% ??) of the time QTL-B errors are due to a bad struct file. One possibility is wrong space group structure setting. WIEN2k tends to only accept the crystal setting that sgroup uses [1]. Another possibility could be the repeating decimal (e.g., 1/3) issue [2]. Potentially another cause could be a RMT issue [3]. The WIEN2k FAQ has a page that has guidance on resolving the QTL-B error at [4]. The FAQ page at [5] gives some advice if the QTL-B is happening after a few iterations. You might also find the QTL-B error being related to ghostbands errors. If that is the case, troubleshooting of ghostbands are described in section "12.1 Ghost bands" on page 254 of the WIEN2k 21.1 usersguide [6]. The meaning of QTL is given the mailing list post at [7]. Also, search the mailing list for other solutions that resolved QTL-B related errors. For example, a proper case.inst seemed to resolve one recently in the mailing list [8]. [1] https://www.mail-archive.com/wie ... ac.at/msg08148.html [2] https://www.mail-archive.com/wie ... ac.at/msg18997.html [3] https://www.mail-archive.com/wie ... ac.at/msg16806.html [4] http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html [5] http://susi.theochem.tuwien.ac.at/reg_user/faq/scf.html [6] http://www.wien2k.at/reg_user/textbooks/usersguide.pdf [7] https://www.mail-archive.com/wie ... ac.at/msg13577.html [8] https://www.mail-archive.com/wie ... ac.at/msg21748.html |
2楼2024-03-10 09:29:36
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