[Wien] 'Plane waves exhasted' error

[Fecher, Gerhard]

Check the precision of some numbers in your 331 struct  file
ATOM  -3: X=0.55556000 Y=0.11111000 Z=0.50000000
may need to  be
ATOM  -3: X=0.55555556 Y=0.11111111 Z=0.50000000

and similar for ATOM  -1: X=0.22222000 Y=0.11111000 Z=0.50000000

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "M. Koshino [m-koshino at aist.go.jp]
Gesendet: Freitag, 23. März 2012 10:03
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] 'Plane waves exhasted' error

Dear wien2k users,

The same question has been discussed in the mailing list and one of the
answers can be found in the mail  on 03 Aug 2011 from Prof. Peter Blaha.

Howeve, I still have the same problem .

I recompiled LAPW1 by using the given lopw.f on 03 Aug. 2011 but got the
same error message of  'Plane waves exhasted'.

I prepared a series of different unit cell size of graphene structures.

1x1x1,
2x2x1,
3x3x1,

For the case of 1x1x1 and 2x2x1, the calculations were successfully
completed with almost all default values with k-point=1000.

In 3x3x1 case, the lapw1 -c calculation stoped with an error message,
Error in LAPW1
 'LOPW' - Plane waves exhausted

I tried several different parameters, for example,

PBE-GGA 13, -6.0 Ry, -5.0 Ry,
LDA,  -5.0 Ry

RKmax from 7 to 9,
accordingly Gmax from 12 to 13.5,
k-point: 1000, 100, 1,

I hope anyone can give me some clues.

Masanori Koshino

Nanotube Research Center
National Institute of Advanced Industrial Science and Technology
AIST Central 5, 1-1-1 Higashi, Tsukuba 305-8565, JAPAN
m-koshino at aist.go.jp
Tel: +81-29-861-4479