Dear Sir,
To simulate a isolated Monolayer WSe2 structure(nat=3,ntyp=2) , should I
choose the value of ecutwfc very high(=70, ecutrho=4*ecutwfc) and should I
use esm_bc to add vacuum or should I increase this using stretch cell
method.Actually I am getting convergence problems.Please tell me how
Dear Tone Kokalj
Thank you for your interest in this issue. first i test all Tk Tcl and itk
itcl as follows in my laptop.
( as suggested in discussion
http://qe-forge.org/pipermail/pw_forum/2016-May/109744.html )
**
*[pearl@localhost ~]$ tclsh% package require Tk 8.6.6% package
Dear pwscf users,
I am trying to calculate the band structure of BFO. The scf calculation
runs successfully. However, the folder corresponding to outdir is empty
after scf calculation. So, i am unable to proceed with bands calculation.
Output file of bands calculation stops with the following
Dear Arles,
I can see few points..
the command you are using
>> mpirun -np 1 pw.in -in scf.in
it might be for more than 1 processor..
>> mpirun -np 2 pw.x -inp scf.in
let try above command.
Hope it will help.
--
Regards
Dr. Bramha P Pandey
Asstt. Prof. ECE Deptt.
GLA University, Mathura (U.P)
Dear QE user, i've compiled QE 6.0 using fortran intel 2016 on i7 computer
with ubuntu 16 .
The compilation finished fine using,
./configure --enable-parallel --with-scalapack=intel
when i try to run
>> mpirun -np 1 pw.in -in scf.in
the calculation finish ok, but when i increase -np 2 (o more)
Dear QE Developers and users
Is there any limitations for changing occupations from smearing to
tetrahedra?
when i do it the following error occurs :
Error in routine iosys (1):
force calculation with tetrahedra not recommanded: use smearing
regards
Dear LIANG Xiongyi,
Some answers:
- Yes, one needs fixed occupations, because the implementation in PH is
for non-resonant Raman scattering; the formalism in metallic systems is
much more involved, there are some recent developments in the Quantum
ESPRESSO Community at least by Michele
Dear QE community,
I am doing calculations on a supercell (64 atoms) of CrN and the bands.x code
writes an empty .rap file and therefore I cannot calculate the fatbands. If I
use the same setup for a unit cell of only 8 atoms the file is written
correctly.
What do you think is wrong?
Dear QE users,
As far as I know, when using ph.x to calculate raman spectrum. We should use
fixed occupation and LDA in scf, right?
However a error occur (charge is wrong, smearing is needed ) when I use fixed
occupation in scf calculation because of my system is odd electrons.
what should