In addition to what Fabien Tran said:
If you expand the density/potential up to l=10, it makes only sense if
you also increase the LVNSmax value in case.in1 from 4 to 6 (or 8),
otherwise these potential components will not even be used in the
calculations.
Please remember in general: when you have LARGE SPHERES (gt.~2.2) and
large nonsphericity, an increase of this value could be very important
for "highest" precision. The effect can in some cases be "larger" than
increasing RKmax from 8 to 10 !!
For these reasons, init_lapw gives you now a "warning" or a "hint" about
this, when it detects large spheres. Take it seriously when aiming for
highest accuracy. To be able to make this automatically, there is a new
parameter for init_lapw in batch mode: -lvns X
Peter Blaha
On 09/13/2017 10:10 AM, t...@theochem.tuwien.ac.at wrote:
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 <jiaweizh...@chem.au.dk>
Reply-To: A Mailing list for WIEN2k users
<wien@zeus.theochem.tuwien.ac.at>
To: "Wien@zeus.theochem.tuwien.ac.at" <Wien@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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--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
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