[QE-users] postprocessing with plotband.x

plotband.x input Thank you Henry Odhiambo Otunga Department of Physics and Materials Science Maseno University Kenya bands.dat Description: Binary data PLOTBAND.in Description: Binary data ___ The Quantum ESPRESSO community stands by the Ukrainian people

[QE-users] QHA calculations

%%     stopping ... Could anyone help locate the problem. Input file is attached. Henry Odhiambo Otunga Department of Physics and Materials Science Maseno University Kenya#!/bin/sh

[QE-users] vibrational frequencies

Hi everyone, Is it possible to assign vibrational frequencies to individual bonds in an IR calculation; the same way we project the DOS to individual orbitals in band structure calculation. Thank you. Henry Odhiambo Otunga Department of Physics and Materials Science Maseno University Kenya

[Pw_forum] NaN values in QHA.out file

Hello all, The QHA calculation seems to be running well but I cannot get values for F_vib and entropy. Instead I get 'NAN'. What would be the cause? Please, help. ? Henry Odhiambo Otunga Department of Physics and Materials Science Maseno University Kenya --

[Pw_forum] QHA

Hello, I am running a QHA calculation. It crushes with the message: ?task # 0 from matdyn : error #??? 19 reading input namelist Please, help. Henry Odhiambo Otunga Department of Physics and Materials Science Maseno University Kenya -- next part

[Pw_forum] optical absorption spectrum using turboTDDFT

Hello everyone, May someone help me to figure out the units of the absorbed intensity calculated using TDDFT as implemented in the code turboTDDFT. Thank you. Henry Odhiambo Otunga Department of Physics and Materials Science Maseno University Kenya -- next part -- An

[Pw_forum] Gamma-point tricks

;help' to ??? pw_forum-request at pwscf.org You can reach the person managing the list at ??? pw_forum-owner at pwscf.org When replying, please edit your Subject line so it is more specific than "Re: Contents of Pw_forum digest..." Today's Topics: ???1. Gamm-point tricks

[Pw_forum] Gamm-point tricks

Dear users, ? I am doing phonon calculation using the code ph.x ? However, I get the error message bellow: ? % ? from phq_readin : error # 1 ? cannot start from pw.x data file using Gamma-point tricks %

[Pw_forum] TDDFT with turbo_lanczos.x

Hello users, ? I am calculating the absorption spetrum. If?I run the code turbo_lanczos.x after performing the ground state scf, the calculation stops and I get the error message bellow: ? * from orthogonalize: er

[Pw_forum] TDDFT with turbo_lanczos.x

Hello users, ? I am calculating the absorption spetrum. If?I run the code turbo_lanczos.x after performing the ground state scf, the calculation stops and I get the error message bellow: ? * from orthogonalize: er

[Pw_forum] Phonon frequency

Hello colleagues, ? I am?calculating?the phonon frequencies for stable ( or hexagonal) GST (Ge2Sb2Te5). I am getting some?negative values (contrary to the notion of stability and literature).?I used the unrelaxed structure to do the calculations. Could this be the reason? ? Henry Otunga Dept. of

[Pw_forum] Calculation of dynamical matrices

Hello every one, ? I am trying to calculate dynamical matrices using the code ph.x for?the input file bellow ? phonons of gst ?&inputph ?tr2_ph=1.0d-14 ?ldisp=.true., ?nq1=4, nq2=4, nq3=4, ?amass (1)=72.61, ?amass (2)=121.76, ?amass (3)=127.60, ?prefix='gst', ?outdir='./', ?fildyn='dyn' ? I only g

[Pw_forum] Charge Density

Hello, ? I want to extract the charge density for a hexagonal cell.?Is it possible with the four-index system (hkil)? ? Henry Otunga Dept. of Physics Maseno Univ Kenya? -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/atta

[Pw_forum] Quasi harmonic approximation

Hello users, I am looking for a Quantum Espresso?example of a calculation involving the?quasi-harmonic approximation. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120226/1f2aad9f/attachment.htm

[Pw_forum] Pseudopotentials

Hello everyone, Kindly,? could someone, please, share with me GGA and Hybrid pseudopotentials and Green's functions for Te, Sb and Ge. I would highly appreciate. Regards, Henry O. Otunga -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/p

[Pw_forum] Hexagonal lattice equivalent of fcc(rocksalt-like) phase change Ge2Sb2Te5 (GST)

Hello everyone, ? The face-centered-cubic (fcc) structure of the phase-change material Ge2Sb2Te5 (GST) can be approximated by an equivalent hexagonal structure. May somebody assist me with or direct me to where I can find the atomic coordinates for?this equivalent hexagonal structure for GST. ?

[Pw_forum] Phonon calculations

Hello everyone, ? I am doing phonon calculaions at the gamma point. ? The issue is: how do I use the auxilliary code dynmat.x with the input? .dynG to obtain the ouptput dynmat.axsf??Is the command?something like dynmat.x ?dynmat.axsf?? (which I suspect is wrong). Please, help. -- nex

[Pw_forum] Elastic Constants

Hello everyone! ? This may be trivial but just try, please. ? Can anyone give me direction on how to calculate elastic constants using Quantum ESPRESSO codes. ? Thank you. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/a

[Pw_forum] DOS calculation for hexagonal Ge2Sb2Te5 (GST)

Dear all, I am trying to calculate the DOS for hexagonal Ge2Sb2Te5 (GST). When I do a nscf calculation, it crashes and I get the following error message: ? %% task # 1 from read_rho_xml : error # 1 dimensions do not match %%%

[Pw_forum] commands

I am a QUANTUM Espresso user. Please, can anyone tell me the commands for doing the following; 1. Making the charge density contour plot to be color (as opposed to a white and black plot). 2. Labelling the atoms in a charge density contour plot. Regards, Henry -- next part --