Dear All,
I used the right form below for kpoint generation in nscf calculations, but it
gave me an error inroutine cdiaghg. Can any one tell me how to remove
this error?
K_POINTS tpiba_c
3
0.0 0.0 0.0 1
0.5 0.0 0.0 20
0.0 0.5 0.0 20
... ...
Starting wfcs are 224 randomized atomic wfcs
Fuling, Chongqing, China 408100
-- Original --
*From:* "Quantum ESPRESSO users Forum" ;
*Date:* Thu, Sep 8, 2022 05:55 PM
*To:* "Quantum ESPRESSO users Forum";
*Subject:* Re: [QE-users] error of band-structure calculations with
tpiba_c
The partial outcome
Dear Giovanni,
I used command: pw.x http://www.quantum-espresso.org;,
in publications or presentations arising from this
work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running
on 1 processors
MPI processes distributed on 1
nodes
61896 MiB
ition will be discarded
> Please, verify this is what you really want
>
>
> Subspace diagonalization in iterative solution of the eigenvalue
> problem:
> a serial algorithm will be used
>
> (nothing else)
>
> -- Original --
>
Hi, Giovanni
I used command: pw.x http://www.quantum-espresso.org;,
in publications or presentations arising from this
work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running
on 2 processors
MPI processes distributed on 1
nodes
R G space division:
rs Forum" ;
> *Date:* Thu, Sep 8, 2022 04:49 PM
> *To:* "Quantum ESPRESSO users Forum";
> *Subject:* Re: [QE-users] error of band-structure calculations with
> tpiba_c
>
> May I see the command and/or the submission script you use to launch pw.x?
> Also, please provide t
Hi, Giovanni
I used command: mpirun -np 2 pw.x http://www.researcherid.com/rid/A-1951-2009
Web page:https://sites.google.com/view/giovanni-cantele/home
Il giorno gio 8 set 2022 alle ore 10:21 Jibiao Li http://www.researcherid.com/rid/A-1951-2009 Web page:
ibiao Li
> >
> > Department of Materials Science and Engineering
> >
> > Yangtze Normal University
> >
> > Juxian Avenue 16, Fuling, Chongqing, China 408100
> >
> > -- Original --
> > *From:* "Quantum ESPR
Dear Giovanni,
That error should mean that you're using more cpus than the dimension of
the FFT grid along the z direction. Reducing the number of cpus should fix
the error.
The error below remains even if I used only one cpu. Any idea?
SPRESSO users Forum" ;
> *Date:* Wed, Sep 7, 2022 04:19 PM
> *To:* "Quantum ESPRESSO users Forum";
> *Subject:* Re: [QE-users] error of band-structure calculations with
> tpiba_c
>
> Dear Jibiao Li,
>
> I'm not very sure but I think that in specifying the k
Dear Giovanni,
When I set all weights to 1.0, the calculation gave the error below
K_POINTS tpiba_c
3
0.0 0.0 0.0 1.0
0.5 0.0 0.0 1.0
0.0 0.5 0.0 1.0
%%
Error in routine fft_type_set (6):
there are processes
Dear Jibiao Li,
I'm not very sure but I think that in specifying the k points in any format
weights are mandatory even if not used.
As specified in the documentation
https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1514
In a non-scf calculation, weights do not affect the results.
If you
Dear All,
I am trying to do calculations for band-structure contour plots by using
tpiba_c, but the calculation stopped and give an error below:
%%
t
ask # 9 from
card_kpoints : error # 1
end of file while
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