Dear wien2k users
I want to use scan exchange correlation for optimization of binary
semiconductors(GaP).But the lattice constant varies with Rkmax at third decimal
place even on increasing rkmax up to 11 and increasing ifft enhancement factor
up to 4 in case.in0.although the E-V graph is smooth
At least on our SLURM system, mpirun is not supported and you have to
use srun instead.
In siteconfig, there is even an option "ifort + slurm"; why not trying
to use these defaults ?
Am 29.06.2018 um 00:23 schrieb venkatesh chandragiri:
Dear Wien2k users,
I have forwarded the suggestions give
[renwei@ln3%th2 ~]$ which mpirun
/usr/local/mpi3/bin/mpirun
*31 mpirun: Command not found.*
Similar to the "manpath: command not found" and "libmpi.so.12 => not
found" errors that you say are gone now, the mpirun seems to be
installed okay on one of the nodes but it seems like it is not instal
After you click the "Calculate density with XCrysden" button, 1) the
"Requires X-Windows system ... Calc" message appears immediately or 2)
does the XCrySDen program open, the "Choose 2D/3D Density Plot" window
appears (like that shown at
http://www.xcrysden.org/doc/wien.html#__toc__6 ), then t
You will need to talk more to your sysadmin (maybe show this email).
The simple one is the line
*31 mpirun: Command not found.*
This means what it says -- mpirun is not in your PATH and/or some other
command is needed. This is being set in $WIENROOT/mpirun.
The other one
*32 setrlimit(): WARNING
Dear Wien2k users,
I have forwarded the suggestions given by Prof. Gavin as well as Prof.
Marks to the cluster administrator and now it seems that those earlier
errors was rectified. However, there are still more errors coming out when
I am submitting my job into SLURM based queuing process and st
Dear Professor Laurence Marks
Thank you so much for your answer. This discussion was very valuable
Prasad
On Thursday, June 28, 2018, 1:55:22 p.m. CST, Laurence Marks
wrote:
v5,v5c,v5x are at z=0.5. v5 (1st number) is the total potential, v5c is the
Coulomb and v5x is the exchange.
v5,v5c,v5x are at z=0.5. v5 (1st number) is the total potential, v5c is
the Coulomb and v5x is the exchange. (For a good calculation v5x should be
small, it will never be zero.)
Whether one should use v5 or v5c is something I have debated with myself. I
suspect that there are enough uncertainties
Dear Prof. Gavin Abo
Thank you very much. Yes it worked and I could finish one scf calculation with
spin polarization.
I have one more question.
I know that, WF= VZERO -FERMI. Since I have given the vacuum along z-direction
I believe I need z-component of Vzero . I found the values below from s
Dear all,
Xcrysden works fine from the w2web interface (run locally), when viewing
a structure. So, I think it is correctly installed and configured.
However, it displays "requires X-Windows system ... Calc" when trying to
use the "Calculate density with Xcrysden" button, or "requires X-Windo
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