Dear Prof. Peter Blaha and Laurence Marks
I am doing calculation with a structure having space group 194. Initially I
have faced the problem that atom 1 and atom 3 overlap. I have gone through
the mailing list and from the discussion by marks, I have solved the
problem. Now in initialization I am
Dear Prof
This tine I have generated only the structure wieh w2web and run in the
command line . I am adding the error details:
raja@viper5:~/new_ce_phase/BaRuO3_6H/NEW_CAL/final_cal_1$ init_lapw
next is setrmt
Automatic determination of RMTs. Please specify the desired RMT reduction
compared to
14.06.2013 10:27, wasim raja Mondal wrote:
Now in initialization I am getting the dstart
error. From the dstart error discussion in the mailing list, I have
checked that there is no error before dstart
forrtl: severe (24): end-of-file during read, unit 81, file
Dear experts in WIEN2k,
I am new in terms of using this program so I hope you could spare some time
to answer my questions. I am trying to run the DOS calculation using data
which is from a computer which I copied and saved in a new computer and
using this new computer I tried to plot the DOS.
Hi
Are you sure in this new computer GNU plot is installed?
Regards
wasim
On Fri, Jun 14, 2013 at 3:57 PM, Carlo S olrac...@gmail.com wrote:
Dear experts in WIEN2k,
I am new in terms of using this program so I hope you could spare some
time to answer my questions. I am trying to run the
Thank you for your answer Wasim.
Yes the GNU plot seem to be installed in the new computer and we were able
to plot other calculation just fine.
On Fri, Jun 14, 2013 at 7:29 PM, wasim raja Mondal
wasimr.mon...@gmail.comwrote:
Hi
Are you sure in this new computer GNU plot is installed?
Dear all,
I have a question about the symmetry in crystals. We have done
calculations on a supercell in which we substituted an impurity atom for
a pristine atom. The symmetry of crystal is P1 (identity only) according
to Wien2k.
We used a k-points grid 18x9x5 (=810 k-points) but the number
Dear wien2k experts,
I am running one peroskite structure. Initially I was facing dtsrt
error. But with the help from Lyudmila I have solved the problem and there
is no error in the initialization process. But when I am running scf I am
getting the following error:
Error in LAPW1
'LOPW' -
Hello wasim,
There's a patch that resolves this error. I can't immediately find it in
the archives so I'll attach it. I'm not certain if there are any more
elegant solutions remaining, if not then you'll have to add the patch
and recompile.
Regards,
Michael Sluydts
Op 14/06/2013 13:57,
Yes, this is because of time inversion.
F. Tran
-wien-boun...@zeus.theochem.tuwien.ac.at wrote: -
To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
From: pascal boulet
Sent by: wien-boun...@zeus.theochem.tuwien.ac.at
Date: 06/14/2013 01:57PM
Subject: [Wien] Crystal
hi, Can anyone how I can continue my calculation. The GNU plot works just
fine but I still cannot see DOS plot.
On Fri, Jun 14, 2013 at 7:50 PM, Carlo S olrac...@gmail.com wrote:
Thank you for your answer Wasim.
Yes the GNU plot seem to be installed in the new computer and we were able
to
I have not checked in detail, but I wonder if when you did the copy
you did not include all the .XYZ files. Do ls .[a-z]* on both
computers.
On Fri, Jun 14, 2013 at 7:20 AM, Carlo S olrac...@gmail.com wrote:
hi, Can anyone how I can continue my calculation. The GNU plot works just
fine but I
Dear users,
Is it possible to generate crystal structure with Wien2k
which one have both centro symmetric (CS) type and Noncentro symmetric
(NCS) type?.
In both cases the positions of one atom are coinciding the positions of
other atom. Is it possible to generate crystal
On 06/13/2013 02:47 PM, Oleg Rubel wrote:
I would suggest to explore 'x kgen -fbz'
According to the UG: -fbz - runs kgen and generates a full mesh in the BZ
Thank you for the suggestion. I have in fact thought had same idea, and
this may well be in the next wien2wannier release. (In case it
On 06/12/2013 09:35 PM, wasim raja Mondal wrote:
(1) There was NaN . This was my mistake. I have not given the k-path. I
donot think it is related to any bug. I have given k-mesh. Now Nan is
not coming.
Okay. There is a bug like that in write_win (where under some
circumstances reading of
On 06/13/2013 07:31 AM, wasim raja Mondal wrote:
(1) For the generating of *.nkp file, after running Write_win, one has
to run wannier90.x - -pp subdir which will creat the *.nnkp file if you
have used prepare_w2w case subdir. This is not mentioned in the user
guide. only wannier90.x will not
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