Dear Narendra,
If you do a PBE calculation with norm-conserving, ultrasoft, and PAW
pseudopotentials very likely you will get very similar results (but it
depends
also on the quality of the pseudopotential, the property under
consideration, etc.).
In the case of PBE0 the type of pseudopotential wil
Dear all,
After scf runs for different strains along zigzag and armchair directions I
found stress tensor for monolayer and bilayer graphene. I know slop of
stress-strain curve is young modulus. element11 of stress in terms of
strain along a1 direction gives one of Y modulus and element22 gives oth
Dear Dario
Thank you very much for your support.It works well and some of the jobs
have been finished successfully.
But one thing in my mind. In my whole calculations , I used PBE with
ultrasoft pseudopotentials. But to do "scf" calculations with PBE0 "hybrid"
functional I have to use "Norm con
Dear All,
I am trying to relax CoMnP unit cell using hubbard_U. But
from output file it is showing Co is d10. So it is in -1 state. Mn is
showing d5 system. So it is in +2 state. But bader charge analysis is
showing Co, Mn and P in 0, +1 and -1 state respectively(showing17.1050
valence
Dear Evan
Thanks for your explanation
On 08/05/2016 06:45 PM, 毛飞 wrote:
在2016-08-05，saqlain 写道:
-原始邮件-
*发件人:* saqlain
*发送时间:* 2016年8月5日 星期五
*收件人:* PWSCF Forum
*主题:* Re: [Pw_forum] band gap from hybrid pseudopotentials
Dear Evan
Thanks for your reply.
Hello everbody,
I am trying to simulate some achiral (n ,0) [n= 5, 8, 10] zigzag carbon
nanotubes in pw scf.
The following input file is for (8,0):
&control
calculation = 'scf'
restart_mode = 'from_scratch'
title = 'cnt'
verbosity = 'high'
pseudo_dir = '',
outdir= '' ,
prefix='cnt',
在2016-08-05，saqlain 写道:-原始邮件-
发件人: saqlain
发送时间: 2016年8月5日 星期五
收件人: PWSCF Forum
主题: Re: [Pw_forum] band gap from hybrid pseudopotentials
Dear Evan
Thanks for your reply. However, I still have some confusions, if you can help
to resolve these.
1. I have not use smearing in the calculat
Dear Subhodip,
It is smilar for other systems. just use *high symmetry point character
related with the crystal. *
https://en.wikipedia.org/wiki/Brillouin_zone
You can use high symmetry points of some crystal stucture in the link
mentioned
above.
for example,
simple cubic structure = X, gG, R
Dear Bahadir,
Thanks for your reply. It solved part of my problem.
You have mentioned that this sequence of high symmetry points is for fcc.
Now, how to know this path for other systems? Is it associated with the
space group?
As you can understand I have little knowledge about this topic, so ple
Dear Subhodip,
One of the way to produce the points is given by the following,
*&input*
*asr='simple', amass(1)=26.982, amass(2)=47.88,*
*flfrc='AlTi.fc', flfrq='AlTi.freq', q_in_band_form=.true.,*
* /*
*8 !number of points*
* gG40 ! number of step from Gamma to X*
* X 20*
* W
Dear Evan
Thanks for your reply. However, I still have some confusions, if you can
help to resolve these.
1. I have not use smearing in the calculations. What happens if smearing
is used? I haven't yet understood how to get Fermi energy. The output
file is attached, if you can help me figure
Hello
I was trying to post process the data after scf calculation using pp.x to
get the wavefunction.
I am specifying (0,0,0) as the origin. However, in the output the x
coordinate of the atoms are becoming (original coordinate value-a) and y
and z coordinate are becoming (a-original coordinate va
Dear all,
I'm willing to perform phonon dispersion calculation. I was checking the
tutorial,
http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_disp.html
In the file si.matdyn.in (please find it as attachment), there is a list of
q-points. How these points are generated? More precisely, ho
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