[Wien] Error related to nlvdw calculations

[Jiawei Zhang]

Dear Dr. Fabien Tran and Peter Blaha,

Thank you very much for your kind of help. The problem is solved by expanding lnsmax to 5 in modules.F? and recompiling the nlvdw package.

Best regards,

Jiawei


________________________________
From: Jiawei Zhang
Sent: Wednesday, September 13, 2017 10:38
To: Wien at zeus.theochem.tuwien.ac.at
Subject: Re: Error related to nlvdw calculations


Dear Tran,

I have tried setting Lmax=8, I still get the same error. I have check case.r2v_nlvdw is not empty and L goes up to 8. The reason why I want to expand Lmax to 10 is because I require the accurate electron density information for further analysis.

Best regards,

Jiawei


________________________________
???: Jiawei Zhang
????: 2017?9?13? 10:02
???: Wien at zeus.theochem.tuwien.ac.at
??: Error related to nlvdw calculations

Dear WIEN2k developers and users,
I am trying to do a calculation on some layered materials by including the nlvdw correction into SCF calculation in Wien2k 17.1 running at Linux system (Intel E5-2680, CentOS 7 Linux 64 bit) with intel compilers. The calculations are successful without the calculation of the potential; however, I always get errors when I switch on the potential calculations. In the beginning, when I set "calculation of the potential (T or F)" to "T" in case.innlvdw, I always get the error "Insufficient virtual memory". According to the suggestion from the previous post, in the line 41 in SRC_nlvdw/calc_vvdw.F, add : lmtmp =0 and recompile a selected package : nlvdw. The error "Insufficient virtual memory" is solved. But then I always get the following errors:
In case.dayfile,    start (Wed Sep 13 00:35:04 CEST 2017) with nlvdw (200/99 to go)
>   nlvdw  > & /dev/null (00:35:04)
>   nlvdw (00:36:17) 82.380u 0.204s 1:22.67 99.8% 0+0k 22384+1424io 3pf+0w
    cycle 1 (Wed Sep 13 00:37:40 CEST 2017) (200/99 to go)
>   lapw0 -nlvdw (00:37:40) 0.925u 0.063s 0:01.06 92.4% 0+0k 6432+56io 8pf+0w
error: command   /home/jiawei/src/WIEN2k_17.1/lapw0 lapw0.def   failed
>   stop error
Error details:
NLVDW END
forrtl: severe (64): input conversion error, unit 66, file /home /work/WIEN2k/WIEN2k_17.1/SnSe/exp/PBE_rVV10/include_potential/SnSe/SnSe.r2v_nlvdw
Image              PC                Routine            Line        Source
lapw0              000000000051E423  Unknown               Unknown  Unknown
lapw0              000000000054F798  Unknown               Unknown  Unknown
lapw0              000000000054C7EA  Unknown               Unknown  Unknown
lapw0              00000000004444C5  MAIN__                   2102  lapw0.F
lapw0              00000000004054AE  Unknown               Unknown  Unknown
libc.so.6          00000039B041ECDD  Unknown               Unknown  Unknown
lapw0              00000000004053B9  Unknown               Unknown  Unknown

For the calculations, I set kpoints=605, RKmax=10, and expand lmax to 10 in case.in2.
I have tried running in both single mode or parallel mode and I get the same error. Does anyone have any suggestion on how to fix the problem. Thanks in advance!
Best regards,
Jiawei?




?
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20170913/957e6149/attachment.html>