?David,
Thank you so much for a prompt response.
Sincerely,
Bethuel Khamala,
Univeresity of Texas.
From: users on behalf of David
Guzman
Sent: Sunday, March 15, 2020 7:13 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Issues with BandUP for u
This is probably a question for the BandUp development team.
Regards,
David Guzman
Brookhaven National Lab
> On Mar 15, 2020, at 7:59 PM, Khamala, Bethuel O wrote:
>
>
> I'm following the tutorial below in the bandup. I'm interested in the bandup
> of some materials. However, the unfolding s
Thank you so much Paolo!
I also have some follow up questions, I would appreciate it if you could help
me with them!
1) May I ask is there any literature that can prove it’s feasible to neglect
the small frequencies? And is this also a same criteria for a slab system (if I
calculate frequencie
I'm following the tutorial below in the bandup. I'm interested in the bandup of
some materials. However, the unfolding script cannot produce the
"unfolded_EBS_symmetry-averaged.dat" that will be needed in plotting the
unfolded bandstructure. see the link below:
https://github.com/band-unfolding
May be you are using an older version of QE in which cell_dofree=‘ibrav’ was
not implemented?
Cheers,
Vahid
Vahid Askarpour
Department of physics and atmospheric science
Dalhousie University
Halifax, NS
Canada
On Mar 15, 2020, at 6:06 AM, Fariba Islam
mailto:ezq...@gmail.com>> wrote:
CAUTION:
Hello,
I am following a tutorial and the following code was given there-
&control
calculation = 'vc-relax'
prefix = 'Si_exc2'
outdir = './tmp/'
pseudo_dir = '../pseudo/'
etot_conv_thr = 1e-5
forc_conv_thr = 1e-4
/
&system
ibrav=2, celldm(1) =14,
nat=2, n
On Fri, Mar 13, 2020 at 4:22 AM Shen, Ziheng wrote:
1) When doing frequency analysis for molecules, I expected to get zero or
> extremely small value for the first six frequencies (i.e. translational &
> rotational modes). According to suggestions from those previously posted
> problems, I tried
Another possibility is to use command "bc". The following example finds a
and c for an hexagonal lattice, given the cell volume and the c/a ratio
#!/bin/bash
# volume in A^3
for volume in 80 90 100 110 120 130
do
# csua = c/a
csua=1.10
a=`echo 'e(l('$volume'*2/sqrt(3)/'$csua')/3.0)'| bc -l`
