Dear colleagues,
I want to calculate Volume-Energy data for R3c and R-3c BiFeO3,
respectively.
I started from a paraelectric R-3c BFO, after conducting ‘relax' with
constraining in different volumes (Bi and Fe atomic positions are fixed at
highly symmytrical points in each case), I find that at
On Tue, May 31, 2016 at 10:32 PM, Suchit wrote:
> Dear All,
>
> I would like to get parallel version of the QE code working on Windows. I
> first installed MPICH2 and integrated it into my system by following the
> instructions in the document "QE-on-Windows.pdf," available
Hi Paolo,
Thank you very much!. Now it is working without an error!. I got it.
Regards,
Manu
University of Waterloo
On Tue, May 31, 2016 at 4:12 PM, Paolo Giannozzi
wrote:
> >> O1 x y z
> >> (in newer versions, O1 48f x y z)
>
> *** IN NEWER VERSIONS ***. Your
>> O1 x y z
>> (in newer versions, O1 48f x y z)
*** IN NEWER VERSIONS ***. Your version is not new.
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
Hi Paolo,
Thank you very much. Here is my new input and it gives me following error,
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = '/home/user/espresso-5.3.0/ino/' ,
pseudo_dir =
For the rhombohedral (or trigonal) trigonal lattice, cosab=-0.5 means
that the angle between any two of the three primitive vectors is 120,
that is, they lie on a plane. This is why the code complains. By the
way, here a converter between rhombohedral and hexagonal cells:
>A = 10.117,
>space_group = 206
> ATOMIC_POSITIONS crystal_sg
>In1 0.250 0.2500.250
>In2 0.467 0.0000.255
> O1 0.391 0.1540.382
bixbyite?
In1 8b
In2 24d x
O1 x y z
(in newer versions, O1 48f x y z)
HI Paolo,
Thanks. Here is my input after changing crystal_sg and space_group.
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = '/home/user/espresso-5.3.0/ino/' ,
pseudo_dir =
A positive total energy is a clear signal of an incorrect structure.
Positive values for Kohn-Sham eigenvalues mean nothing
Paolo
On Tue, May 31, 2016 at 8:00 PM, Manu Hegde wrote:
> Hi Dae,
>
> Corrected, it works well. Now I have a problem with SCF calculations. Now I
>
Hi Dae,
Corrected, it works well. Now I have a problem with SCF calculations. Now I
have a problem with total energy and it is showing positive values!!. What
is the reason for it?
Regards,
Manu
On Mon, May 30, 2016 at 10:19 PM, Dae Kwang Jun wrote:
> Dear Manu Hedge,
>
>
Does "make test-suite" work? it should download and run automated tests
Paolo
On Tue, May 31, 2016 at 4:05 PM, wrote:
> I have installed QE 5.4.0 (configured with ./configure -enable-parallel
> -enable-openmp -with-internal-blas -with-internal-lapack). All additional
>
I have installed QE 5.4.0 (configured with ./configure -enable-parallel
-enable-openmp -with-internal-blas -with-internal-lapack). All additional
archives were downloaded automatically to `archive` during compilation. I
didn't see any errors on compilation.
But I have no automatic tests for
Dear Ashkan,
I am aware of this:
https://www.ifm.liu.se/theomod/compphys/band-unfolding/
Greetings from Paris,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
Ecole
Do you want to superimpose a total magnetisation value or you want the system
to converge to the
ground state magnetization? In the latter case, you can specify the
starting_magnetization and allow pw.x
to calculate the magnetisation by itself.
I cannot understand where your value of
Hello Everyone,
I'm relaxing a ni-slab of 48 atoms and it not converging with the
default electron_maxstep of 100. I increased it to 500 and its still not
converging.
I then decided to change my smearing from mp to gaussian at a degauss of
0.05 with tot_magnetization of 96 on the basic unit, the
Dear all,
I am not really familiar with the Car Parinello method and I need some
help. I would like to know whether it is possible to obtain the
workfunction or average electrostatic potential with some sort of post
processing (similar as to how it is done with pp.x and average.x). It
appears
Thanks to replay Davide.
cosab=-0.5 give me an error.
Thanks a lot dearly
Lorenzo
Inviato da iPhone
> Il giorno 31 mag 2016, alle ore 09:16, Tiana Davide ha
> scritto:
>
> Ciao Lorenzo
>
> I am not sure but one problem could be that you're using cosab 0.5 (60
>
Ciao Lorenzo
I am not sure but one problem could be that you're using cosab 0.5 (60 degrees)
instead of cosab=-0.5 (120 degrees)
another one (again just a guess) is your cut-off seems to be really low even
for an ultrasoft pseudopotential.
anyway, you should try with this electron setting
Dear Paolo
Thanks to help me now I have understood thanks a lot.
But can you tell why my structure is not correctly visualized from xcrysden or
jice??
Thanks a lot again
Dearly
Lorenzo
Inviato da iPhone
> Il giorno 30 mag 2016, alle ore 22:42, Paolo Giannozzi
> ha
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