On 24/04/2019 23:31, 陆海林 wrote:
Dear all,
Not sure, but note that you are running a calculation for a very small
unit cell in a metal with gamma sampling only. The problems with the
ensemble DFT (that is not very much tested or tuned in CP - but is
implemented in VASP and Castep) might be
Dear all,
When I try to run MD simulation with ensemble_DFT by cp.x,it’s hard to
convergence. The ensemble-DFT (eDFT) is a method to simulate the metals in the
framework of "ab-initio" molecular dynamics. As far as I know,it’s a method of
BOMD. Due to my system contains Fe atom, I test
thanks it worked..
On Thu, Mar 7, 2019 at 3:52 PM Lorenzo Paulatto wrote:
> On 3/7/19 4:30 AM, Shishir Timilsena wrote:
> > just tried it..didnt work
> >
> apologies, it looks like I did not remember correctly,
> did you try not using tetrahedra occupation in nscf?
>
>
> --
> Lorenzo Paulatto -
OK, sorry, my bad. First of all, the number of states has of course nothing to
do with the fft dimension.
But I now found a different weird thing:
Another input, with the very same structure, except the position of the 2 Pb
atoms, is working - well, it gets past the point and at least prints
Dear Paolo,
thanks for the suggestion which I also found in the mail archive but I'm also
wondering why it was working with older versions of the code but not with
newer. Also, I don't understand what should be the problem with the input.
Sure, it is a large system, but on the other hand I
There is a check on FFT dimensions exceeding a maximum value of 2049. There
is no deep reason for that, just the assumption that such a large value
cannot be due to other than a mistake in the input data. You may easily
increase that limit (if you really need more than 2049: do you? sure?) by
Jason, if the code says "error opening xml data file", either the data
file is not there, or it is there but not readable or it is corrupted. Your
version of QE is old and nobody has the time (nor the possibility) to
figure out what happens and why. You might locate where the error is issued
Hello,
I am trying to relax the bulk structure of CoI2 with SSSP Efficiency (version
1.0) Pseudopotentials, but met with the following error:
"S matrix not positive definite". This might be due to the input structures,
but the structure is taken from the COD.cif. I am attaching the input file.
On 2019-04-23 13:52, Aliya Qureshi wrote:
Hello QE Users,
I am trying to generate 3IFC file for Silicon and is facing some
issues with it. The 3ifc generated don’t decay after a point and
because of which I am getting incorrect values for calculation
following it.
Using, shengBTE I generate my
Dear QE Community,
Could someone clarify if the following is correct: assume_isolated='2D'
implies that the system (2D slab) should be centered around z=0 and the
total thickness of the system should be less than half of the Z dimension
of the simulation cell. In other words, if Z_dim is the
Dear all,
I have a problem running some old input with newer version of QE.
I'm always getting, nearly at the beginning of the run, right after:
Subspace diagonalization in iterative solution of the eigenvalue
problem:
a serial algorithm will be used
the error:
Dear Julien,
I remember that some time ago as I learned about Quantum ESPRESSO I viewed
an old conference contribution (from the Quantum ESPRESSO Tutorial
recommendations) about DFT+U from Matteo Cococcioni. There he had an
example where the calculation of Li0.5FePO4 led to an charge of 2.5 on
Hi,
Most probably the proper way to do this change in Sn redox state is to
add or suppress some atom in the lattice, or change it for an ion having
naturally another valence; this is surely the way in which the mentioned
degradation proceeds. Note also that the location of the modified charge
Thank you for your reply !
I tried this strategy fingers crossed, but it didn’t work, as could be
expected. On a single unit cell short of 2 electrons, they mostly left from the
3 I atoms (+0.5 each compared to the “normal” case), and just +0.25 for the Sn
atom. Furthermore, as I want to
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