Hi Everyone,
I'm currently using both the latest qe-6.7 and qe-6.4.1 qmcpack in my
school computing HPC cluster and i've noticed that qe-6.4.1-qmcpack's
version of pw.x is several times faster than qe-6.7 when performing scf and
nscf runs. Both were configured for parallel runs using openmpi.
Hello Bhumika,
This cholesky issue can happen when the input geometry is problematic.
I believe in your case you have some atoms overlapping in the periodic
images. You can double check this with a GUI/visualizer if needed, or use
the materialscloud resource to generate input directly from
Dear All,
I have been trying to do BOMD simulation but it is giving me an error
message: Error in routine cdiaghg (1): problems computing cholesky
Below is the input script and the output message. Can you please help me
with this?
calculation = 'relax'
prefix = 'ni'
Dear all,
Indeed I mistakedly confounded the conv_thr and ecutwfc values. Looking
at the instructions I see now that ecutwfc is a value in Rydbergs. One
reason for my mistake is that the ecutwfc values suggested for Co and Sn
in the pseudos I used are 0.00 Ry; I did not go further, if I had
Dear José
Maybe you are mistaking ecutwfc (in namelist ) with conv_thr
(in namelist ). The former is the wavefunction cutoff (in
Ry). Its generally meaningful values, depending on pseudopotential
type, are in a 25~250 Ry range. Thus your 1.0D-8 value is absurdly
small. The latter is the
Your are using a too small ecutwfc. The table in
https://www.materialscloud.org/discover/sssp/table/ gives you some
suggested wave function cuttoffs (60 Ry for N, for instance). You may also
try the QE input generator
https://www.materialscloud.org/work/tools/qeinputgenerator
Claudio
On Mon, Feb
I mean,
ecutwfc=1.0D-8
JC Conesa
El 14/02/2021 a las 20:38, Paolo Giannozzi escribió:
"decreasing" ?
On Sun, Feb 14, 2021 at 8:16 PM José Carlos Conesa Cegarra
mailto:jccon...@icp.csic.es>> wrote:
Dear all,
Even decreasing ecutwfc by two orders of magnitude the error
remains
My limited experience, many years ago, with Scientific Linux was very
negative. Anyway: as long as your software is properly installed, you
should not need anything more complex than "./configure; make [your
targets]" . In my experience the Intel compiler produces the fastest
executables, but
Dear Lucas
TDDFPT is definitely a linear-response method. If you want to read
something, there is plenty of references in this file
/path-to-your-QE/TDDFPT/README
HTH
Giuseppe
Quoting Lucas Nicolás Lodeiro Moraga :
Hello all,
I am introducing myself into the Time Dependent DFT to compute
