Dear All,
I am getting blank output file after converting a fhi PP to UPF
format. The output file after the completion of program is blank. Please
help.
/home/soumyadeep/Downloads/QE/qe-6.5/upftools/fhi2upf.x 26-Fe.LDA.fhi
Program FHI2UPF v.6.5 starts on 19Dec2020 at 13:13:24
Thi
Dear Louis and Pietro,
*With the config options as following:*
*./configure FC=pgf90 F90=pgf90 CC=pgcc
--with-cuda=/opt/nvidia/hpc_sdk/Linux_x86_64/20.11/cuda/11.0
--with-cuda-runtime=11.0 --with-cuda-cc=70 --enable-openmp
--with-scalapack=no*
*results is:*
checking build system type... x86_64-
Hi Mahdi,
Not really. You can get the dielectric function in MHz-THz range from the
(temporal) autocorrelation of dipole moment from an MD simulation, but the
timescale is way beyond the reach of DFT, by several orders of magnitude.
Best regards,
Michal Krompiec, Merck KGaA
On Fri, Dec 18, 2020 at
Dear all,
Is it possible to calculate the real and imaginary part of the dielectric
function in the GHz region with DFT?
Can these calculations be done with QE code? Or does it require a special
or complimentary approximation and method?
Best regards,
Mahdi
___
Hi,
I am doing scf calculation of 010 slab of goethite. It is an insulator with
a band gap and antiferromagnetic. I tried the input file generated from
https://www.materialscloud.org/work/tools/qeinputgenerator but scf
convergence is failing. I tried changing various parameters like mixing
beta, m
Hi,
I tried to install QE-v 6.7 but it displays some error message during
'make all' command, but successfully installed QE-v 6.4.1.
Please help me by specifying my mistakes during compilations.
Thanks in advance.
___
Quantum ESPRESSO is supported
Dear Davide,
I am studying several Cu(II)-based systems. One of them is Cu-L-alanine.
Crystallographic unit cell of this complex comprises two Cu atoms and four
L-alanine molecules. Hyperfine coupling constants on 13C nuclei calculated by
QE-GIPAW were comparable to hyperfine coupling constant
Dear Gregor,
the hyperfine coupling should be multiplied by the number
of unpaired electrons (2*S_z). It also assumes I=1/2.
In the past I checked that GIPAW yields the same results of ORCA
and Gaussian for molecules in the case S = I = 1/2. I can re-check that.
Best.
Davide
On 12/18/20 1
Hello.
Isotropic hyperfine coupling constants A_iso, calculated by QE-GIPAW, can
differ by a large factor from A_iso, obtained by Orca. The factor depends on
the number of unpaired electrons in the unit cell (used in QE) and in the
cluster model (used in Orca). In Orca, A_iso is proportional t
