Dear Wien2k mailing list,
I have a problem with crash in parallel lapw1. It crash with SECLIT -
Error in Cholesky output in stderr. Looking at tail of corresponding
case.output1_2 I see:
Time for los (hamilt, cpu/wall) : 0.8 5.6
Time for alm (hns) : 4.2
Why are you using P1? You have made everything much slower and less
efficient.
Beyond this it is hard to guess.
___
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
MURI4D.numis.northwestern.edu
On Thu, 2014-10-09 at 06:23 -0500, Laurence Marks wrote:
Why are you using P1? You have made everything much slower and less
efficient.
Beyond this it is hard to guess.
Well, P1 is what I get during the initialization with sgrup.
In the meantime I managed to get it running by removing -it
I am not sure what exactly you are trying to do. It looks like you have
some approximation to a Si doped amorphous TiO2 structure. The BVS looks
reasonable, so this may have come from some other code.
One thing odd is the RMT for Si of 1.44 which may very well lead to
problems. This is actually
Addendum: I should not call it a bug in setrmt. That code does an
amazingly good job of estimating good RMTs to use. However, there are times
when other RMTs can be better.
___
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
Dear Wien2k users and developers,
I have been trying to install the 14.1 version of the code on the
machines that I use, but have struggled when using gfortran+gcc while
installation on ifort+mkl combination works beautifully.
More specifically, I am installing sequentially on Ubuntu 14.04
I think Vaclav Petricek has to look into this.
The EQ versus EQV is a standard thing where gfortran is being picky.
I tried to find information about the Fw.d format descriptor. It appears
that in Fortran 77 is was OK (stated as such) to omit the w.d part but I
cannot find any specific statement
Yes, clearly the problem is in the iterative diagonalization. It can be
that this is connected with the low lying Si 2s orbital.
Either run without -it
ortry -it -noHns
ortry to modify (?increase) Emax in the last line of case.in1 with -it
On 10/09/2014 02:01 PM, Pavel
Dear Wien2k users,
I am new to Wien2k and i am running Wien2k version 13.1 on Ubuntu 14.04. LTS. I
have problem with Xcrysden not showing up when i run electron density
calculation. The button Calculate density with XCrysden doesnt show up. I
have re-installed Xcrysden and XCrysden is working
Temuujin and WIEN2k users,
I want to add that this also happens with Fedora 19 and up.
XCrySDen works fine for Fedora 18 and down.
Pablo de la Mora
De: wien-boun...@zeus.theochem.tuwien.ac.at
wien-boun...@zeus.theochem.tuwien.ac.at en nombre de bayarr
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