[Wien] 转发: Error related to nlvdw calculations

[tran at theochem.tuwien.ac.at]

The problem is probably due to "lnsmax = 4" in the file
$WIENROOT/SRC_nlvdw/modules.F since 2*lnsmax=8 is smaller than 10.
So, set "lnsmax = 5" and recompile the nlvdw package (don't forget
to do "cp nlvdw .." and "cp nlvdw_mpi ..").
Does it solve the problem?

Anyway, my suggestion is first to figure out, with usual PBE, which
value of l in case.in2 is necessary. Maybe the default l=6 is enough?


>发件人: Jiawei Zhang
>发送时间: 2017年9月13日 10:38
>收件人: Wien at zeus.theochem.tuwien.ac.at
>主题: 答复: 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
>
>
>____________________________________________________________________________
>发件人: Jiawei Zhang
>发送时间: 2017年9月13日 10:02
>收件人: Wien at zeus.theochem.tuwien.ac.at
>主题: 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​
>
>
>
>
>
>
>​