[Wien] Error related to nlvdw calculations

[tran at theochem.tuwien.ac.at]

Hi,

Maybe it's because you are using lmax=10 in case.in2.
Does the problem persist if you use the default lmax=6 in case.in2?
Anyway, lmax=6 is already a very good value, so why are you using
lmax=10?

FT

On Wednesday 2017-09-13 10:02, Jiawei Zhang wrote:

>Date: Wed, 13 Sep 2017 10:02:46
>From: Jiawei Zhang <jiaweizhang at chem.au.dk>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: "Wien at zeus.theochem.tuwien.ac.at" <Wien at zeus.theochem.tuwien.ac.at>
>Subject: [Wien] 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​
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