Hi Cyrille,
Good to hear from you. Things are going fine in Pune. Hope you and your
family are doing fine.
Thanks for the information. Actually I had a old version of the PS library
which had the norm-conserving PSP. I will try out the new version.
My affiliation comes by default in my
Hi users,
I want to plot the HOMO, LUMO wavefunction of H2O in QE. But the pp.x plots
the charge density instead of the exact wavefunction. I mean the
wavefunction should have a positive part and a negative part. But when I
plot pp.x with a plot_num=7, it plots the contribution of the
> you have to switch to hybrid functionals or GW
> formalism (not implemented in QE though).
*both* implemented in QE, for the sake of accuracy...:-)
Have a nice we
G.
On Friday, October 31, 2014 03:17:46 PM Pascal BOULET wrote:
> Dear Juanjo,
>
> As far as I know, metaGGAs are like GGAs for
Dear Juanjo,
As far as I know, metaGGAs are like GGAs for gaps: there are not accurate. For
getting good gaps you have to switch to hybrid functionals or GW formalism
(not implemented in QE though). Depending on what you want to do, of course,
and if you know the gap value you may try this:
Dear all,
I want to calculate the MAE in some metal/oxide interfaces which is defined as
E= E[001]-E[100])
To do so i add these flags to my scf file :
noncolin=.true. ,
Dear All,
Please is there a way of writing out a configuration for LaFeO3 system without
having to specify the CELL_PARAMETERS but rather celldm( ) in the
namelist from the CIF file? The system is orthorhombic.
Again, the CIF file doesn't mention the nature of orthorhombicity of the system
Dear Yves
Thanks a lot for your comments. Unfortunately, I need a good description of
gaps to calculate optical absorption, and hybrid functionals are prohibitive
for the supercells that I need to use. That is why I started to try with
metaGGA.
I will have a look to the paper you mention
Hi Prasenjit
Hope everything is going fine in Pune...
Have a look at the pslibrary. There is a relativistic pbe pseudo in the 1.0.0
version
http://www.qe-forge.org/gf/project/pslibrary/frs/?action=FrsReleaseBrowse_package_id=41
Cyrille
ps: Do not forget so give your affiliation...
Dear All,
I am performing a vc-relax calculation on a LaFeO3 perovskite system.
The calculation exited after 100 iterations as it did not converge.
Should I increase the electron_maxstep to 1000 or there is something wrong with
the configuration I have set.
Please find attached my input file and
Dear all,
I was wondering if any one has full relativistic ultrasoft pseudopotential
with PBE exchange correlation functional for Co and if so he/she can share
it with me.
With regards,
Prasenjit
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Hi Filippo,
Thanks for the update.
1)Here I have specified intel Library only.
BLAS_LIBS="-lmkl_intel_lp64 -lmkl_sequential -lmkl_core"
SCALAPACK_LIBS="-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64"
FFT_LIBS="-lmkl_intel_lp64 -lmkl_sequential -lmkl_core"
2)For MPI also, I am using intelmpi Not
Dear Juanjo,
From what I can remember:
- the meta-GGA kinetic terms are not saved in order to restart a nscf, at least
up to the 5.0 version,
- the tools for building meta-GGA PPs are not available in QE.
However, I'm not sure using meta-GGA pseudos will solve your problem. Meta-GGA
are known
Hi Pascal
Thanks for replying. I agree with you that building a PP consistent with the
metaGGA functional would solve most of the instability problems. But I do not
have *any* experience building PPs (which, by the way, seems to be not trivial
to me, even less trivial for metaGGA), so I
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