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
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 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 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 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 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 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 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 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
