Dear wien2k users,
We are working on a Li based silicate materials. We are trying to do
simultaneous optimization of lattice parameters and atomic coordinates. For
that we are using Option 6 in volume optimize program while edited
optimized.job to perform simultaneous force minimization.
You are using min_lapw ?
I suggest:
When the scf cycle crashes after a few steps and you restart, you have
to remove case.scf before resubmission. Otherwise it attempts to start
immediately the min program and generates a new structure (with
non-converged forces).
On 04/03/2014 02:34 PM,
Dear Peter,
Sure I want a single eigenvalugeneral k-point!
Thank you for your hint, I will test it within the next few days. In
general I have a feeling it might be that such effects will become
relevant soon, especially if one thinks of TIs+ferromagnets and similar
systems. So maybe one of the
Dear Prof. Peter Blaha Gavin Abo Sir,
Thanks for your responses. Yes Prof. Blaha is right. It was
indeed the problem. We have removed case.scf and rerun the calculation
now it is running smoothly. Thank you Sir.
with regards,
On Thu, Apr 3, 2014 at 7:34 PM, Peter Blaha
Hi,
I am working on a structure containing Osmium. In init, I got a warning
that Os 5s core charge (about 1%) leaked out of the sphere (RMT=2.08 set
by setrmt).
I increased the Os RMT to 2.5 manually, decreasing the RMT of its O
neighbor to 1.3. Then there were no warnings in lstart, but
Dear users,
I am trying to run WIEN2k in a bash environment. My job script is shown
below.
#!/bin/bash -f
#SBATCH -J test1
#SBATCH -o test1.o%j
#SBATCH -N 2
#SBATCH -n 16
#SBATCH -p normal
#SBATCH -t 2:00:00
rm -fr .machines
scontrol show hostnames $SLURM_JOB_NODELIST | sort -u machh
sed -e
dear users:
while I try to convert a cif file to structfile, an error came out:
wrong syntax in _symmetry_equiv_pos_as_xyz: record 49 component 2. Is there any
means to fix this?
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Wien@zeus.theochem.tuwien.ac.at
It is a bad cif file. Probably you want to go back to wherever you found it
and try for a better copy. Or download a standard cif reader and edit it.
__
Laurence Marks
Dept Mat Sci Eng
Northwestern University
www.numis.northwestern.edu
847 491 3996
On Apr 3, 2014 9:51
Dear Prof. Blaha Sir,
Sorry to bother you again. But our calculation again get
stopped after 4th iteration with the following message.
stop error
error: command /usr/local/WIEN2k/mini mini.def failed
mini (20:24:31) 0.004u 0.003s 0:00.03 0.0% 0+0k 2472+48io 11pf+0w
Another way to proceed is to remove this line.
In many cases it works!
Cheers
Xavier
Le 04/04/2014 05:11, Laurence Marks a écrit :
It is a bad cif file. Probably you want to go back to wherever you
found it and try for a better copy. Or download a standard cif reader
and edit it.
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