Dear Professor Luiz,
I apologize for my delayed response; I had exams to appear for.
Thank you for informing me about the "lsigma" keyword. While it doesn't solve
my problem of segregating spin-up bands from spin-down ones, it gives me the
expectation values of the total angular momentum along
Hi everyone,
I am very new as a QE user. I am wondering if anyone
can suggest me a direction to get rid of this error. I am running a scf
calculation with blyp and LSDA flag on. After few iteration steps the job
is stopping with this error.
Please show me some direction. I can
If you know the space group number N, set variable "space_group=N", then
set "nat" to the number of wyckoff positions (not of atoms), then
provide atomic positions as follows
ATOMIC_POSITIONS crystal_sg
X 4c y
where X=your atomic symbol, y=the value of parameter "y".
Paolo
On 09/03/2023
Usually, if there is x-ray data on single crystals, the wyckoff positions are
given there. Alternatively, one can use evolutionary algorithms such as USPEX
to generate stable structures but this could be time consuming.
Cheers,
Vahid
Vahid Askarpour
Department of physics and atmospheric
Hello,
I am not sure what you mean with self-consistent calculated parameters.
The ones you see in xc-infos.x are the default values of the libxc-functional
external parameters, as you said. Maybe you mean that some of these parameters
can be 'iteration dependent'? Can you point the equations in
1. It's not a problem of QE but of your machine
2. If you have MKL you should use the DFTI FFT libraries
Paolo
On 3/8/23 23:56, Abdul Muhaymin via users wrote:
Dear users,
I am trying to run pw.x in a cluster (centos) that requires loading
three modules: intel, impi, and quantum-espresso.
Again, to be checked, but I believe that just chaning Zval you can also use it
as a Cooulomb pseudo for heavier atoms, e.g. the second row from Li onwards,
that can be useful to do all-electron tests with QE (mind you, for second row
you easily need 1000 Ry of ecutrho).
Any comments on this
Dear QE and W90 users,
As I am new to this mailing list, I want to make sure my previous e-mail didn't
get lost somewhere and reached you successfully. In either case, you can find
it below.
Kind regards,
Stefan Velja
PhD Student,
Electronic Structure Theory group (Prof. Dr. Caterina
It's a rather large calculation: 200k plane waves, 20 k-points, 42 Gb
total memory. If you have less than 42 Gb physical RAM in your machine,
the calculation can take forever
Paolo
On 3/8/23 13:01, NAIMI SALMA wrote:
I want to dope my material. So I created a 2*2*2 supercell then I used
a
Hello whomever this may concern,
I am currently using the TB09 and TPSS exchange-correlation for a
self-consistency calculation for Strontium Hexaboride (SrB6). We use Libxc
for these calculatiosn as well. An important value I would like to find is
the self-consistent calculated parameters used
Good morning all,
Is there anyone have worked with orthorhombic cell?
I want to define the unit cell for orthorhombic with 4 atoms:(0,y,1/4),(0,-y,
3/4), (1/2, y+1/2, 1/4) and (-1/2, -y+1/2, 3/4).
With wyckoff position (4c).
I don’t have idea how define y.
Do you have suggestions ?
Thank you
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