Dear Giovanni,
Thank you so much for your explanatory response. So, as I understood, there
is no way to calculate band structure for a molecule and this is
nonsensical. Is it true?
On Nov 29, 2016 1:46 AM, wrote:
> Just to add that plain wave is not a good approximation to reproduce
> molecular
Just to add that plain wave is not a good approximation to reproduce molecular
orbitals.
Mortaza A
PhD of Physics
Ulm University, Germany
> On 28 Nov 2016, at 21:43, Giovanni Cantele
> wrote:
>
> if you try to ask the question: "what the k-point mesh is for?" you can
> easily understand
>
Dear Maxim,
The results depend on pseudopotential you use. For example, you might have
different exchange-correlation parts or include (or not include) semi-core
states in valence. In this case it is not surprising that you have
different
results.
Best regards,
Maksim Markov, Doctorant
Laboratoi
On Nov 28, 2016, at 4:16 PM, Josue Itsman Clavijo Penagos
wrote:
> I'd like to openly answer if the GPU feature is already available for QE v. 6
> , since I'm testing that QE version and it seems to me the GPU tarball its
> located nowhere among the installation packages.
No, it is not. Too ea
if you try to ask the question: "what the k-point mesh is for?" you can easily
understand
that a k-point mesh is for the Brillouin zone (BZ) sampling, that is, perform
sums over k-points
that approximate, with a required level of accuracy, the integral over the
whole BZ. This is
because in a cry
Hiplz look at the end of my scf.out:why magnetic field is per Rydberg?and how
can i convert that to Tesla?.total energy = -253.04759495 Ry
Harris-Foulkes estimate = -253.04758781 Ry
estimated scf accuracy < 0.0452 RyThe total energy is the sum of the
following terms:one-electron contrib
I used to run the older version of QE in parallel on a cluster using SLURM with
the following command in job script and it worked fine.
mpirun pw.x -inp $INPUTFILE
However, after I compiled it to the newer version 6, apparently the simulation
gets frozen (it dumps some informatio
Dear Lorenzo,
I have a question too.
How to get accurate total energy calculations for phase diagrams?
I have read 2 papers from respective journals dealing with the same object
but having (!) different results.
In my calls I have result which is medium between these two papers.
Thank you, Maxim.
Dear experts,
Is it necessary using kpoint mesh when we are dealing with molecules?
In the case of a molecule in cubic vacuum, what path in BZ should be
selected?
*--*
*Regards,*
*Ashkan Shekaari*
*Plasma Physics Research Center*
*Science and Research Branch*
*I A U, 14778-93855 Tehran, Iran.*
__
Thank you very much, Prof. Giannozzi. I'll look that link you kindly
provide.
--
*Prof. Josué Clavijo, PhD*
*Cristiano, nacido de nuevo*
Profesor Asistente
Universidad Nacional de Colombia
Sede Bogotá
___
Pw_forum mailing list
Pw_forum@pwscf.org
http:/
On Mon, Nov 28, 2016 at 5:16 PM, Josue Itsman Clavijo Penagos <
jiclavi...@unal.edu.co> wrote:
>
> Also, just to clarify: Is the Adaptively Compressed Operator for EXX
> activated just by compiling with the -D__EXX_ACE flag added inside
> make.sys after the ./configure step?
>
inside "make.inc"
Dear Dr. Lorenzo,
Thanks a lot for your comments.
29.11.2016, 00:22, "Lorenzo Paulatto" :
> On Monday, November 28, 2016 11:45:01 PM CET Andrey Chibisov wrote:
>> Can I use the spin-orbit interaction with pressure?
>
> You can, because the pressur estill exists, but it cannot be computed, hence
>
Dear all,
I'd like to openly answer if the GPU feature is already available for QE v.
6 , since I'm testing that QE version and it seems to me the GPU tarball
its located nowhere among the installation packages.
Also, just to clarify: Is the Adaptively Compressed Operator for EXX
activated just
Sorry, I meant: input_dft='b3lyp', not input_dft=b3lyp
On Mon, Nov 28, 2016 at 5:01 PM, Paolo Giannozzi
wrote:
> input_dft='blyp', not input_dft=blyp. The best choice would be to use
> pseudopotentials caomputed for B3LYP, but since there aren't any (not that
> I know), BLYP pseudopotentials is
On Mon, Nov 28, 2016 at 4:48 PM, Ullah, Habib wrote:
We recently installed QE (v.6.0) on our cluster, but it is in serial not
> parallel. Our previous version (QE 5.1.1) was successfully installed in
> parallel, but don’t know why this one is not parallelizing.
>
because "configure" does not rec
input_dft='blyp', not input_dft=blyp. The best choice would be to use
pseudopotentials caomputed for B3LYP, but since there aren't any (not that
I know), BLYP pseudopotentials is the second best choice.
Paolo
On Mon, Nov 28, 2016 at 3:21 PM, ashkan shekaari wrote:
> Dear experts,
>
> Is it sens
Dear All,
We recently installed QE (v.6.0) on our cluster, but it is in serial not
parallel. Our previous version (QE 5.1.1) was successfully installed in
parallel, but don’t know why this one is not parallelizing. I will be very
thankful if someone can guide me, to parallel it properly.
These
On Monday, November 28, 2016 11:45:01 PM CET Andrey Chibisov wrote:
> Can I use the spin-orbit interaction with pressure?
You can, because the pressur estill exists, but it cannot be computed, hence
the following limitations apply:
1. you won't be able to know how much pressure you are actually a
Dear experts,
Is it sensible to use input_dft=b3lyp with blyp pseudopotentials?
*--*
*Regards,*
*Ashkan Shekaari*
*Plasma Physics Research Center*
*Science and Research Branch*
*I A U, 14778-93855 Tehran, Iran.*
___
Pw_forum mailing list
Pw_forum@pwscf.o
Thank You Prof. Paolo.
Now it is working by generating make.inc file using ./configuration.
--
Regards
Dr. Bramha P Pandey
Asstt. Prof. ECE Deptt.
GLA University, Mathura (U.P)
India-281406.
On Sun, Nov 27, 2016 at 7:43 PM, Paolo Giannozzi
wrote:
> On Sun, Nov 27, 2016 at 6:38 AM, Bramha Pande
of course, this is like usual geom. opt. but with pressure
2016-11-28 17:45 GMT+04:00 Andrey Chibisov :
> Dear Colleagues,
> I want to apply a pressure to the silicene. The system relaxes, but the
> pressure tensor is not printed.
> There is a message:
> Message from routine stres:
> noncollin
Dear Colleagues,
I want to apply a pressure to the silicene. The system relaxes, but the
pressure tensor is not printed.
There is a message:
Message from routine stres:
noncollinear stress + GGA not implemented
Can I use the spin-orbit interaction with pressure?
--
Best regards,
Andrey Chibiso
Dear all!
Before I run Cp.X, I have set the symmetry of crystal structure. So when I
run Cp.X ,is it necessary to set the "ibrav"? If I set the "ibrav", I always
get an error. %%%
Error in routine ortho (1):
ortho went bananas
%
1) maybe providing at least the inputs of the total, species1 and species2 runs
would help
2) is E_{species1} the energy of the whole cluster without the ligand?
3) what are the cell sizes and k-point grids used in the three calculations?
4) please kindly provide also your affiliation in posti
Hi
I calculated the binding energy of a cluster (species1) with a ligand(species
2) with this formula:
E_{total} - E_{species1} - E_{species2}
I run PAW in a cubic cell large enough to avoid periodicity effects in the
calculations (10 angstrom each side).
The geometry converges very well to a 2
hi
while running a calculation with 'vc-relax' following error appears
%%
task # 0
from scale_h : error # 1
Not enough space allocated for radial FFT: try restarting with a larger
cell_fac
?Hi
I calculated the binding energy of a cluster (species1) with a ligand(species
2) with this formula:
E_{total} - E_{species1} - E_{species2}
I run PAW in a cubic cell large enough to avoid periodicity effects in the
calculations (10 angstrom each side).
The geometry converges very well t
27 matches
Mail list logo
