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[求助] L2main - QTL-B Error 已有1人參與

各位同學(xué)各位老師，我才學(xué)用wien2k，運行時出現(xiàn)一個問題，請教各位
我在運行runsp_lapw -p -ec 0.000001時，出現(xiàn)如下錯誤
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

請教各位老師各位同學(xué)，有什么好的辦法呢

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【答案】應(yīng)助回帖

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

贊一下

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2樓2024-03-10 09:29:36