Dear Laurence Marks:
Thanks for your suggestions. I have set the RKMAX to 5.5 and
used TEMP instead of TETRA (no TEMPS in our wien2k). But it
still stop due to error:
The error information is:
The daylife is:
cycle 1(Mo 5. Sep 17:44:34
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Dear Laurence Marks:
Thanks for your suggestions. My version of wien2k is the eldest
one. I have started again after changing the RKMAX. But I have not
changed RMT.
Best,
Jinjun Ren
wrote on 2011-09-06:
1. What version of Wien2k are you using? TEMPS has
Aha! The version you are using probably has many bugs in it. I suspect
that you may even be using BROYDEN mixing which is very obsolete.
Wien2k is not expensive -- ask your advisor to provide you with the
funding to download a current version.
I ran your case briefly, using -8 in lstart (to
/pipermail/wien/attachments/20110906/e9da633b/attachment.htm
I work on b-Ga2O3 and want find the best rkmax for later computation
I read Density Functional Theory andthe Family of (L)APW-methods.
I set rmt automatically 3 percent and I find the best kpoint=1500 and
for finding RKmax I draw ENE and EFG DIAGRAM WITH THREE METHOD: LAPW
, APW+lo(
Dear Laurence Marks:
Thank you very much for your suggestion. Yes I have already transfered
your email to him. So what RMT, RKMAX and evergy parameter have you
set? can you send me your structure file and input file? If possible I
want to try the calculation with your
Sorry, but my parameters will almost certainly not help you; as I said
there have been so many improvements that the version you are using is
almost certainly obsolete and probably has many bugs.
Do cat /opt/Virgin_10.1/VERSION. For the current version the output
is something like
WIEN2k_11.1
Hi Wien2k Users,
Does anyone have a fix for the runtime error below? Is one of the older
ifort 12 versions more stable?
Operating System: Red Hat Enterprise Linux 6.0
Compilers: composer_xe_2011_sp1.6.233 (ifort 12.1.0 + mkl, 30 day
evaluation), cc 4.4.4 20100726
Processor: Dual Quad Core
So it seems Intel did it again!
We had similar problems with very early versions of ifort 12, but intermediate
versions were fine.
Either try to get a different version (I'm using composerxe-2011.3.174 and this
is fine), or try to
compile the corresponding routine without optimization (-O0).
Use TEMP(S) instead of TETRA in case.in2
Am 06.09.2011 16:08, schrieb Aboudi Hamouda:
Dear all,
I have this warning, which appears at the end of my scf cycle and even the
scf is converged:
EF not accurate, new emin,emax,NE-min,NE-max
I have to notice that I am using a molecules in my
Dr. Blaha,
Using composerxe-2011.3.174 as suggested, it works.
Thanks,
Gavin
On 9/6/2011 9:28 AM, Peter Blaha wrote:
So it seems Intel did it again!
We had similar problems with very early versions of ifort 12, but
intermediate versions were fine.
Either try to get a different version
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