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@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@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
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