Re: [Pw_forum] Convergence problem in Si slab structure

I would start by putting in the correct mass for Si on line 26 of your input file. I might also suggest using a different pseudopotential depending on what properties you are looking at. Robert Hembree Quantum Theory project From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun

Re: [Pw_forum] About wavefunction

the notation here doesn't quite work out so well. Writing equations in text like this does not work well. Robert Hembree Quantum Theory project. From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of Jiqiang Li Sent: Friday, April 17, 2015 12:59 AM To: pw_forum

Re: [Pw_forum] Basis sets (plane wave)

Getting the expansion coefficients isn’t very difficult. I found the easiest way for me was to use pw_export.x and then look at the resulting xml file. If you dig through the pw_export.x code you can work out how to access them more directly. Robert Hembree Quantum Theory Project From

Re: [Pw_forum] how to get the examples which mentioned in the user_guide.pdf ?

When you download the installation files each program subfolder has an examples folder containing the examples mentioned in the userguide. i.e. goto wrote: > Dear all, > how to get the examples which mentioned in the user_guide.pdf ? Thanks in > advanced! > Best regards! > Yu Hailin > > > >

Re: [Pw_forum] Wave functions for Post Processing

on your part, though I suspect reusing the PWSCF code will produce the quickest results. Robert Hembree From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of Samin, Adib J. Sent: Wednesday, October 15, 2014 1:43 PM To: PWSCF Forum Subject: [Pw_forum] Wave functions

[Pw_forum] Plot of charge density for specific band and kpoint

ach column represent? There seems to be no listing in the documentation, or is it included in the output when I was using a gnuplot 1D output. Sorry for the long winded question, but I am really a bit lost on this at the moment. Robert Hembree QTP -- next part -- An H

[Pw_forum] simple questions

I shall try to answer this, but may get some details incorrect. 1) SCF and NonSCF calculations differ in that the scf calculation is kind of like a base line calculation. You use it to get wavefunctons and charge density for different bands. You usually do this with a somewhat sparse

[Pw_forum] wave function coefficients

be sufficient. It just depends on your needs Robert Hembree Graduate student Quantum Theory Project University of Florida -Original Message- From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of ashkan shekaari Sent: Wednesday, March 26, 2014 5:42 PM

[Pw_forum] Wave function file visualising

Also perhaps check out the program pw_export.x which converts the wfct files into a single text xml file From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of mohnish pandey Sent: Friday, February 07, 2014 7:31 AM To: PWSCF Forum Subject: Re: [Pw_forum] Wave

[Pw_forum] parallel compilation

Usually when I get that it means there is a spelling error in the IONS part of my input file. From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of Mahmoud Hammouri Sent: Tuesday, June 04, 2013 12:33 PM To: pw_forum at pwscf.org Subject: [Pw_forum] parallel

[Pw_forum] A few questions about MD simulations

ss they could be stored there. Thank you, Robert hembree -Original Message- From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of Paolo Giannozzi Sent: Saturday, June 01, 2013 9:50 AM To: PWSCF Forum Subject: Re: [Pw_forum] A few questions about MD simula

[Pw_forum] A few questions about MD simulations

of a question of how the program works. When reading the input files is the correct way to access the planewave expansion coefficients through the USE wavefunctions_module, ONLY : psic if so what do the individual indicies indicate? Thank you. Robert Hembree Grad Student Quantum Theory Project

[Pw_forum] PAW or USPP

<http://www.quantum-espresso.org/?page_id=887_id=56_id=_id=12 um_k=_id=> _id=56_id=_id=12_k=_id= I hope this helps Robert Hembree From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of Suza W Sent: Tuesday, April 23, 2013 3:21 AM To: PWSCF Forum

[Pw_forum] using pp.x to calculate psi^2

t know it. I hope it helps Robert Hembree From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of Hongze Xia Sent: Friday, April 05, 2013 8:00 PM To: PWSCF Forum Subject: Re: [Pw_forum] using pp.x to calculate psi^2 Dear Paolo, Thanks so much for your k

[Pw_forum] Fermi energy reference point shift from 0 to -2

Dear Shamsu Your input file and parameters are fine. When you plot the DOS you need to shift your Fermi level to zero if you want the gap to show up at zero. Add the line verbosity = 'high' to the control part of your input file and run pw.x again. Then you can grep your output file

[Pw_forum] Controlling the convergence threshold of the exchange error in HSE calculation

code and the input descriptions webpage and have not been able to figure out how I would do this. Thanks in advance Robert Hembree Grad Student Quantum Theory Project University of Florida (sorry if I double posted) -- next part -- An HTML attachment was scrubbed..

[Pw_forum] wave function in r mesh and cube format

I could be wrong about this but could you not also use pw_export.x and reconstruct the wave function from the coefficients. I don't recall the exact equation for the plane wave when weights are included but you can use the output of that program and this to reconstruct it your self