Re: [Pw_forum] Help With Bandstructure Calculation

2017-09-21 Thread Stefano de Gironcoli
On 22/09/2017 01:07, Aaditya Hambarde wrote: namelist no longer valid: please use instead* some time ago the namelist has been renamed stefano ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Help With Bandstructure Calculation

2017-09-21 Thread Aaditya Hambarde
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 <

[Pw_forum] NMR Gipaw Calculations

2017-09-21 Thread Ambrozio
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

Re: [Pw_forum] Fwd: phonon calculation

2017-09-21 Thread Lorenzo Paulatto
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

Re: [Pw_forum] Planner average charge density difference calculations

2017-09-21 Thread Manjusha Chugh
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

[Pw_forum] The phonon code with two fermi energies is not available for metals

2017-09-21 Thread Gul Rahman
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

[Pw_forum] Planner average charge density difference calculations

2017-09-21 Thread Amrit Sarmah
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