hi
i want to obtain band structure. i use of this method:
scf->nscf->bands
is right my method?
when i do this way the bands calculation give this error:
%%
Error in routine bands (1):
gamma_only case not impleme
Dear Ehsan
You should have used a k_point mesh (say k_point {automatic} 4 4 4 0 0 0)
for the first self consistent field calculation and so on. Probably You did
the computation at Gamma point. It depends on the system that you study how
to choose the proper k_points. For the next nscf step you sh
Dear Ehsan,
I had the same issue. You just go to
espresso-5.0.2/PP/src/bands.f90.There you swap the lines:
IF (gamma_only) CALL errore('bands','gamma_only case not
implemented',1)
And
CALL read_file()
Then, do configuration and compilation again. It worked for me.
Thanks & Regar
Dear Masoud & Ajit
thank you for your reply.
i tried to do any thing that you say but this error still there.
what i can do to solve this problem.
best regard
On Tue, Feb 4, 2014 at 7:37 AM, Ajit Kumar Jena wrote:
> Dear Ehsan,
>I had the same issue. You just go to
> espresso-5.0
Ehsan,
Lastly, i would like to suggest you one thing. You may follow
these steps.
1) Clean your previous compiled thing : to do this, go to your
espresso-5.0.2 directory. Then, run command:
make clean
2) As I told earlier , go to espresso-5.0.2/PP/src/bands.f90. There, you
exchange
Dear Ajit
thanks a lot for your good reply
my problem is solved by your instruction.
On Wed, Feb 5, 2014 at 5:18 AM, Ajit Kumar Jena wrote:
> Ehsan,
>Lastly, i would like to suggest you one thing. You may follow
> these steps.
>
> 1) Clean your previous compiled thing : to do thi
On Wed, 2014-02-05 at 07:18 +0530, Ajit Kumar Jena wrote:
> Ehsan,
>Lastly, i would like to suggest you one thing. You may
> follow these steps.
>
>
> 1) Clean your previous compiled thing : to do this, go to your
> espresso-5.0.2 directory. Then, run command:
>
>
>
>
> make cl
Thank you Prof. A. D. Corso for your informative reply.
Thanks & Regards,
Ajit
On Wed, Feb 5, 2014 at 1:55 PM, Andrea Dal Corso wrote:
>
> On Wed, 2014-02-05 at 07:18 +0530, Ajit Kumar Jena wrote:
> > Ehsan,
> >Lastly, i would like to suggest you one thing. You may
> > follow thes
thank you Prof. Andrea Dal Corso for your reply
On Wed, Feb 5, 2014 at 7:24 PM, Ajit Kumar Jena wrote:
> Thank you Prof. A. D. Corso for your informative reply.
>
>
> Thanks & Regards,
> Ajit
>
>
> On Wed, Feb 5, 2014 at 1:55 PM, Andrea Dal Corso wrote:
>
>>
>> On Wed, 2014-02-05 at 07:18 +05
Dear all:
I calculate the band structure of some materials,but I can not find the
Fermi-energy in the scf.out file?Where is it?
Wy procedure are: scf, bands(nscf), bands.x, plotband.x, is it right?
Thanks!
S.D.Wang
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There are many ways to do it. One of them is:
1. count number of electrons,
2. you will know number of occupied band
3. Find the energy of the highest occupied bands
4. Find lowest energy of unoccupied bands
--
Duy Le
PhD Student
Department of Physics
shudong wang wrote:
> I calculate the band structure of some materials,but I can not find the
> Fermi-energy in the scf.out file?Where is it?
it is where it should be: printed in the output. If it is not there,
you did not specify the data (i.e. gaussian smearing) that allow to
calculate a sensi
Dear all,
I have run band calculation job with pw.x. The job was truncated. Is there any
instruction to restart the job?
Thank you in advance
Maryam Jamali
phD student of physical chemistry
K.N.T.University of technology.Tehran
Hi all,
I was doing a bands calculation for a non-metallic system of about 60
atoms. But each time the pw.x process terminates with the last line "
Writing output data file *filename*.save " in the bands.out file. Now
further when I try to collect the bands calculated by pw.x using bands.x,
th
Dear users,
I run in parallel a band structure calculation for MgB2, i.e. giving the
explicit path of k-points in a nscf calculation, after a scf calculation.
With versions 2.1.5 and 3.0 I have noticed that the nscf calculation does
not produce any output, and it is basically stacked (whereas, with
On Tuesday 07 February 2006 20:12, Andrea Floris wrote:
> the nscf calculation does not produce any output, and it is basically
> stacked (whereas, with the same input, the serial version works of
> course). This happens *only* when the k-points are given explicitly
> (with the automatic mode is
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