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@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@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? ?
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