On 22/09/2017 01:07, Aaditya Hambarde wrote:
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some time ago the namelist has been renamed
stefano
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Hello,
I am using QE 5.2.0 in windows 7(64 ) and I can run the the scf and bands
calculations. The commands that I use are:
*E:*
*cd E:\Quantum ESPRESSO 64-bit 5.2.0-mpich2*
*mpiexec -localonly -np 32 pw < MoS210M_1.scf.inp > MoS210M_1.scf.out*
*::mpiexec -localonly -np 32 pw <
Hi dear users and developers,
I have a question regarding the chemical shielding convergence using Gipaw.
As the best of my knowledge, the f-sum rule parameter is an indicative of
the convergence, corresponding to the number of valence electrons. I use a
criterion of 0.01 for the absolute error
On 21/09/17 07:54, Suchitra Kumari wrote:
> I am looking for phonon calculation for silicon nanowire using QE6.0.
> Because of the complex structure and larger number of atoms (64), the
> calculation is taking too much time and not converging till the end.
> Will there be any extra parameters
Dear Amrit Sarmah
Can you elaborate your systems a bit more? It would be better if you can
provide your input files for the complex and monomers.
Thanks
Regards
Manjusha Chugh
Research Scholar
Chemistry, IIT Kanpur
On Thu, Sep 21, 2017 at 12:25 PM, Amrit Sarmah
Hello,
Is it possible to do phonons calculations with Fixed Magnetic Moment using
QE.
I want to reproduce Fig. 3 of PHYSICAL REVIEW B 66, 052420 (2002).
Whenever I want to use QE with fixed magnetic moment, it gives me the
following message,
"The phonon code with two fermi energies is not
Dear PWSCF users,
I am new to Quantum Espresso and any kind of help from your end will be
highly appreciated.
I was trying to compute the planner average charge density difference to
realize the charge transfer prospect. As a standard procedure,
1. I have calculated the charge densities for