[Pw_forum] surface embedding method to simulate semi-infinite system

Hi PW developers and users: Recently I found the ?surface embedding method? propused by Inglesfield and Ishida is interesting and maybe powerful. In this method, surfaces are simulated by infinite system instead of slabs with finite number of layers. I found that this method seems to be impleme

[Pw_forum] about PWCOND

Dear Alex: Following the pwcond examples in QE-4.3.2, I calculated the complex bands for 1D aluminum wire and I got the band.re and band.im output files. Because k_x,k_y = 0 is given in input file, so the first column in band.re is the real k_z. But for the first column in band.im, I cannot und

[Pw_forum] query on fermi energy

if we do a bulk calculation, vacuum energy level can not be calculated, because in bulk, there is no vacuum. To calculate vacuum energy level and the relative energies in bulk with respect to vacuum energy level, a slab calculation should be done. In a slab calculation, several layer of materia

[Pw_forum] Ewald and Coulomb

Let?s consider positive point charges q in one dimensional lattice, that is, at x=a*j, j=-infinity,...,-2,-1,0,1,2,...,+infinity. In order to calculate the electrostatic energy due to Coulomb interaction between the charge at x=0 and all the other charges, one should calculate the summation: 1/a

[Pw_forum] query on fermi energy

for the first question, there is no absolute Fermi energy. The only absolute energy is that substracting vacuum energy level from it. best Yun-Peng -- From: Ajit Vallabhaneni Sent: Saturday, January 14, 2012 3:32 PM To: PWSCF Forum Subject: [Pw_forum] query on fermi energy Dear use

[Pw_forum] atom positions in terms of alat

I am not sure I understand your question clearly. In relax calculation, lattice is not changed and positions of atoms also change unless you explicitly make them fixed. Yun-Peng From: Payam Norouzzadeh Sent: Thursday, January 12, 2012 11:48 PM To: pw_forum at pwscf.org Subject: [Pw_forum] ato

[Pw_forum] RPA+EXX in PWscf

thanks! once I have response, I will told you and all the members here. Yun-Peng -- From: Axel Kohlmeyer Sent: Thursday, January 12, 2012 10:44 PM To: PWSCF Forum Subject: Re: [Pw_forum] RPA+EXX in PWscf 2012/1/12 Peter Wang : > Hi: > > I found RPA+EXX has been implemen

[Pw_forum] RPA+EXX in PWscf

Hi: I found RPA+EXX has been implemented in QE, see this paper: H. Nguyen, et al., Phys. Rev. B 79, 205114 (2009). However, I found nothing related to RPA+EXX in manual or examples. My question is, does the RPA+EXX implementation been released? Which version? Any manual? Any example? best wish

[Pw_forum] k-point

k-points are used for integration over BZ which is described in any DFT book. Yun-Peng From: Rahen Badsha Sent: Tuesday, January 10, 2012 1:55 AM To: pw_forum at pwscf.org Cc: pw_forum at pwscf.org Subject: [Pw_forum] k-point Dear All, I am a new user of QE. I have a question. What is meant

[Pw_forum] query on k-points with MP

You can give k-points in input file explicitly, that is, you write them one by one. I think this may work. Yun-Peng -- From: Ajit Vallabhaneni Sent: Tuesday, January 10, 2012 7:38 AM To: PWSCF Forum Subject: [Pw_forum] query on k-points with MP Dear users, I am doing so

[Pw_forum] hybrid functional error

I am sorry I can not get you. Do you recommand me to use PBE0 instead of HSE06? best, Yun-Peng -- From: hannu.ko...@epfl.ch Sent: Sunday, December 18, 2011 10:51 PM To: pw_forum at pwscf.org Subject: Re: [Pw_forum] hybrid functional error Since n is always 1, and by quickly lookin

[Pw_forum] hybrid functional error

Hi PG: I am using QE version 4.3.2 and my system is spin-polarized. Yun-Peng -- From: Paolo Giannozzi Sent: Saturday, December 17, 2011 7:42 PM To: PWSCF Forum Subject: Re: [Pw_forum] hybrid functional error On Dec 17, 2011, at 12:40 , Paolo Giannozzi wrote: > Please specify whic