Hi,
This error is because of your settings for RKMAX together with the small
H spheres.
init_lapw in WIEN2k_23 would give by default RKMAX=3 leading to a
matrixsize of about 6200.
Your matrix size is more than 42000 !! ( 7 times as big as mine, would
lead to a cputime 7^3 ~ 350 times
Dear Wien2k experts,
the SCF lapw1 step gives me error "STOP SPHBES - Error" for my system - small
Quartz slab with LvO2 on top of it. No symmetry, z lattice coordinate is the
z-vacuum distance. Bottom Si atoms are H-passivated.
The corresponding output file, LvO2onQg.output1 , shows this
I wish receiving Wien News letter anymore.
Thanks,
R. Prasad
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I cannot unsubscribe you. However, I went to the mailman link below and
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Perhaps someone else understands your question; if not, you need to
rephrase your question or provide more details on where it got stuck in
the script.
What I can tell you is that if you run init_lapw or initso_lapw and use
Ctrl+Z before it completes, it is normal for the process to stop
Dear users:
I am doing an optimization with -5 -2 0 2 5 volume change. Now I have
finished -5 -2 calculation and the 0 calculation have run 5 cycles, but the
electric power will be cut in a few hours so I have to stop it by .stop. My
question is can we continue with the scf from where it
If you know how to edit the optimize.job script, just use the -NI option
for your run???
On Apr 19, 2014 1:16 PM, leith...@gmail.com leith...@gmail.com wrote:
Dear users:
I am doing an optimization with -5 -2 0 2 5 volume change. Now I have
finished -5 -2 calculation and the 0 calculation
Dear prof. Marks:
Thanks for your hint. If one want to run scf after a previous scf
cycle no matter finished or not, there is three options provided in w2web:
save previous calculation and then start a new one; remove the files
case.broyd and discard the results obtained before, -NI
27.04.2013 14:17, Karima Karim wrote:
:ENERGY convergence: 0 0.0001 .01566078
cycle 11 (Wed Apr 24 04:14:39 CET 2013) (70/89 to go)
lapw0 (04:14:40) 34.1u 2.6s 31:18.12 1.9% 0+0k 842304+25464io
15350pf+0w
lapw1 -up(04:46:15) 627.2u 27.9s 8:19:49.15
Dear All
I used the wien2k-11
I got error message ( stop calculation )
when I run l'optimization the antifferromagnetic
please what and where is the probleme
start (Thu Apr 18 03:58:00 CET 2013) with lapw0 (80/99 to go) cycle 1
(Thu Apr 18 03:58:00 CET 2013) (80/99 to go)
My guess: there is no error at all here. Depending on the OS and
compiler (and/or compiler settings?), the 'end' message can be
different. Probably the piece of code in SRC_lcore was compiled in a
different way (even with a different compiler?) then the rest of your
wien2k installation. Maybe
Dear Prof.Blaha and Wien2k users,
The supercell for K2UCl5 is attached. During init_lapw and lstart
The following error comes
STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL (see K2UCl5_SC.outputs )
Can you please suggest what I have to do for soling this problem
The idea is to have two
The mailing list should be your last resort to solve problems, not your
first. In this case, you should do what the message suggests:
STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL (see K2UCl5_SC.outputs )
Because that answers your question:
Can you please suggest what I have to do for
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Stefaan
Cottenier
Sent: Friday, May 20, 2011 12:29 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL (see
K2UCl5_SC.outputs )
The mailing list should be your last resort to solve
--- Original Message ---
From:sun z.m.sun at aist.go.jp
To: A Mailing list for WIEN2k users wien at
zeus.theochem.tuwien.ac.at
Date:Wed, 09 Sep 2009 15:28:10 +0900
Subject: [Wien] stop error
Dear Wien2K users:
I have a problem here
Thanks a lot for your advice.
Actually I used exactly the same structure file and exactly the same
input for the runs as used in the other system which worked.
I also tried the new version of Wien2K which did not work either.
However, I will try the new version again.
Thanks again.
ZM
On Fri,
Dear Wien2K users:
I have a problem here with the Wien2K_08 and I hope to get some help
here.
I used Wien2K for some calculation with no problems for some 2 years.
Recently I have bought a new work station and installed Wien2k there.
The installation has finished with no error and I can run the
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