Dear QE users,
I am trying to calculate the electron-phonon coupling parameter for
semimetal-ferromagnet semiconductor system in QE-6.7 with 22 no.of atoms
in the unit cell for 4 4 1 q points. Initially the calculation runs upto 2
q-point but when it stops then i have given the recover = .true. so
Dear QE users,
I've been trying to install quantum espresso v.6.8 on my mac computer (M1
chip), but I keep getting errors along the process. Configuring with
*./configure
CPP="gcc -E" *was successful. However, when I tried to use *make all *command,
it threw me this error:
checking build system typ
Dear users,
I'm running a phonon calculation for the following script. The output file
has a message which states "Eigenvectors exchange needed". Can I know what
this means? Unfortunately, no such query was posted/answered earlier on the
forum so any related help is appreciated.
Input:
&control
Unless you need the "virtual_v2.x" executable, just "touch
upflib/virtual_v2.x". Explanations in commit e7f62601, Sep. 24
Paolo
On Sat, Dec 18, 2021 at 12:20 PM Viejay Ordillo wrote:
> Dear QE users,
> I've been trying to install quantum espresso v.6.8 on my mac computer (M1
> chip), but I keep
Dear quantum espresso experts,
I tried to estimate ONCV PP for graphene band structure and dielectric
tensor calculations. Bands and DOS were good, however, epsilon.x returned
epsi.dat and epsr.dat files with infinity values.
I used options nosym[=.true. and noinv=.true. for nscf calculations.
ibr
Dear Olga,
graphene is a metal, and should be treated as such: set a finite amount of
smearing. Also, your cutoff is probably too small, your k-points grid is
definitely too coarse (especially to compute higher order properties such es
dielectric constants), I would use 32x32x1. The conv_thr is
Dear Lorenzo,
thank you for your answer.
Now I restarted scf file I attached previously and got a message from pw.x:
"Note: The following floating-point exceptions are signalling:
IEEE_DENORMAL". Probably, it is the reason for m problem with epsilon.x?
What can I do about it?
Previously I used C.pz
On Sat, Dec 18, 2021 at 4:59 PM Olga Sedelnikova
wrote:
"Note: The following floating-point exceptions are signalling:
> IEEE_DENORMAL".
>
Probably, it is the reason for m problem with epsilon.x?
>
no
> What can I do about it?
>
nothing, because there is no need to do anything.
Paolo
--
Pa
Could you try CMake?
https://gitlab.com/QEF/q-e/-/wikis/Developers/CMake-build-system
Ye
===
Ye Luo, Ph.D.
Computational Science Division & Leadership Computing Facility
Argonne National Laboratory
On Sat, Dec 18, 2021 at 5:20 AM Viejay Ordillo wrote:
> Dear QE users,
> I've bee
Also make sure you have a clean source directory before you start. Module
files built previously may cause troubles.
Ye
===
Ye Luo, Ph.D.
Computational Science Division & Leadership Computing Facility
Argonne National Laboratory
On Sat, Dec 18, 2021 at 11:10 AM Ye Luo wrote:
> C
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
It is not an error, not a message from quantum espresso, it is a message
generated by some math library indicating that a denormal number has appeared
during a calculation: https://en.wikipedia.org/wiki/Subnormal_number
Dear Ye,
Thank you for the advice. I followed the instructions from the link you
provided for CMake installation and while running CTests, it returned me
this error:
Program received signal SIGBUS: Access to an undefined portion of a memory
object.
Backtrace for this error:
#0 0x100e189b7
#1
It's the usual "gfortran and complex functions problem". See 2.8.2.1 here:
https://www.quantum-espresso.org/Doc/user_guide/node15.html#SECTION00038210
Paolo
On Sun, Dec 19, 2021 at 6:22 AM Viejay Ordillo wrote:
> Dear Ye,
>
> Thank you for the advice. I followed the instructions fro
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