Dear all,
*First of all I would like to mention that I use Ubuntu 14.04 OS*
I am now almost in the end of my calculation target. I would like to obtain
pdos graphs with projwfc.x bin. In the middle of calculation, I was running
out of memory then I moved all files from /home/... to /media/...
Dear Efi Dwi Indari,
You could execute 'make pwall' or just 'make pw pp' instead of 'make
all' (or 'make link'/'make neb' etc), that should be enough to give you
the 'projwfc.x'.
I am not sure if I understood the rest of your email... We have been
conducting calculations on Ubuntu
Dear All,
I read some research works on V-I characteristics of Graphene based
nanoelectronic devices. I cam to know that QE was used to determine
Transmission coefficients for different energies. And then NanoTCad Vides
etc. packages were used to find V-I curve. Why is it so? Can't we get
current
Dear all,
I am trying to understand the effect of van der Waals interactions in the
stability of various systems. For example, I simply took helium dimer and
did "scf" calculation, in one case, using the full "rVV10" functional and
another calculation omitting the nonlocal part (VV10),i.e. using
Dear All:
I think the problem is that my intermediate file is too large. I have a
question here. My simulations domain is large (270Bohr * 80Bohr * 40Bohr
or so). First I defined the output format to be 3, namely user defined 3D
region for Xcrysden output. Then I defined e1, e2, e3, x0, nx, ny,
Hello QE users,I need to know what is the difference between the values of
magnetic moments calculating in the last step of relaxation using "relax" or
"scf" and when I use projwfc.x?From "scf" run, in the last step I got
this:atomic mag. moment = 3.725538But from pdos run using projwfc.x,
Hello all dear
When I try to optimize my systeme ( Co3O4) with calculation='scf' the
calculation starts, but after some times it gives the following error:
%
Error in routine set_dft_from_name (1):
conflicting
Hello all dear
When I try to optimize my systeme ( Co3O4) with calculation='scf' the
calculation starts, but after some times it gives the following error:
%
Error in routine set_dft_from_name (1):
conflicting
can you provide your input file? it seems different pseudo-potential file
have selected. BDW input file will explain more about your problem. You
are saying optimize (relax or vc-relax) but you are using 'scf'.
--
Regards
Dr. Bramha P Pandey
Asstt. Prof. ECE Deptt.
GLA University, Mathura (U.P)
