Re: [Pw_forum] Problem with PWgui-6.0

now i get this error PWgui: using the system default "tclsh" interpreter PWGUI : /cygdrive/d/qe60/qe-6.0/pwgui-6.0 GUIB engine : /cygdrive/d/qe60/qe-6.0/pwgui-6.0/lib/Guib-0.5.1 couldn't load file "/usr/bin/tk85.dll": No such file or directory while executing "load

[Pw_forum] Printing Charge Density, Potential and G vectors in Reciprocal Space

Dear All, I would like to output G vectors, corresponding charge density in G space and Hartree and Exchange-Correlation potential in G space in one file. I have seen some previous posts on outputting G vectors and density but I still haven't figured out a coherent way of doing this. Can someone

Re: [Pw_forum] different born effective charges

sir thanks for your reply, I did the calculation with different k points also. but they are coming again quite different. On Wed, Apr 5, 2017 at 9:22 PM, VineetKumar Pandey < vineetkumar.pan...@students.iiserpune.ac.in> wrote: > > > Sir I just want to know whether,what I have got , is right or

[Pw_forum] Graphene doped relaxation

Dear Users I have done following steps for optimization of Ni- doped 3*3 graphene supercell: 1- I constructed unit cell of graphene monolayer (2 atoms) with large vacuum (20A in z direction). 2- I optimized both atoms positions and lattice parameters (except for z). It means a,b, alpha,beta,

[Pw_forum] post-position ALCF - HPC position in computational material science

--- Postdoc at Argonne National Laboratory - Metascalable Layered Materials Genome Position Description The mission of the Argonne Leadership Computing Facility (ALCF) is to accelerate major scientific discoveries and engineering breakthroughs for humanity by designing and providing

[Pw_forum] questions about the electron-phonon coupling coefficients g

Hi, I would like to integrate over k myself the electron-phonon coupling matrix, and I have several questions: 1. Is the file named elph.*.*.xml the <\psi_k|dVscf/du|\psi_k+q> or coefficients (hbar/(2M\omega_qv))**(1/2) included? 2. Why in different q point file, the number of the k point is

Re: [Pw_forum] Problem with PWgui-6.0

Dear Uttam, > can't find package Itk > while executing > "package require Itk the problem is related to the Itk package and there are two possibilties: 1. You have the Itk 4.0.1 version installed, in this case there are some issues, and I suggest you revert to the previous version (

[Pw_forum] Problem with PWgui-6.0

Hi i am trying to run PWgui-6.0 on cygwin. when i type ./pwgui in pwgui directory then found following error *PWgui: using the system default "tclsh" interpreter PWGUI : /cygdrive/d/qe60/qe-6.0/pwgui-6.0 GUIB engine :