Dear plgong,
Actually QE can only calculate non-resonant Raman spectra in non-metal
materials as said above.
However, for the case of semi-metal graphene, there is a way to get the
Raman intensity.
1). Edit your scf input file:
a. DO NOT use any metal related parameters in section; (e.g.
Dear Quantum espresso community,
I am dealing with the investigation of magnetic properties of ternary
compound, as you know you must tell the code the start_magnetization per
element to take in account to break the symmetry, hence one must study
case by case by iterating +1,0,-1 initial guess.
On Mon, 2014-10-27 at 16:57 +, Albert Aniagyei wrote:
> ntyp = 4 ,
no, 5 :
> ATOMIC_SPECIES
> O15.9940 1. O.pbe-van_ak.UPF
> La 138.9054 1. La.pbe-nsp-van.UPF
> Mn1 54.9380 1. Mn.pbe-sp-van.UPF
> Mn2 54.9380 1. Mn.pbe-sp-van.UPF
> Sr 87.6200 1.
I am running spin-polarized calculation on Sr-Doped LaMnO3. At 75%
doping, am assuming the material to be antiferromagnetic and hence the
attached input file.However, when l try running the calculation, am told
of the non existent of Sr at atomic position 10. If anyone could help.
Thanks in
Dear users of Quantum Espresso.
In my research I use pw2wannier for wannier90 to obtain hopping matrices in
spin-orbit case. It is known that
in pw2wannier spinors and orbital magnetisation term are not yet implimented
for ultrasofts or PAW pseudopotentials. So I can't find full-relativistic
Dear all,
QE-GPU v14.10.0 has been released! Relevant information are in README and
RELEASE_NOTES. There is also a small survey open to all users, I invite
everybody to participate (link in GPU/README, it requires 5 minutes of your
time). As usual, I recommend to migrate to the latest QE
Dear pwscf users,
I am trying to perform spin-polarized calculations using pwscf,
following the tutorial for LSDA found here:
http://www.fisica.uniud.it/~giannozz/QE-Tutorial. Unfortunately, I am
puzzled by several problems.
*Q1. **Can pwscf perform spin-polarized calculations using GGA
Dear All,
I am trying to calculate the bulk modulus of orthorhombic LaFeO3 which is a
G-type antiferromagnetic insulating material using the definition p {
margin-bottom: 0.1in; direction: ltr; color: rgb(0, 0, 10); line-height: 120%;
text-align: left; }p.western { font-family: "Liberation
-BEGIN PGP SIGNED MESSAGE-
Hash: SHA1
Hello Francesca,
- From my experience, you would have to test them by using them to
compute basics properties such as lattice parameter, bulk, modulus, etc.
and that would help you make an informed decision on that.
Kind Regards,
Elliot.
NB:
Dear all,
I am studying the b-NiOOH surface doped with Co.
I was wondering which is the best electronic configuration to be used in
the valence part of the UPS for Ni:
4s1d9 or 4s2d8?
and in the case of Co:
4s1d8 or 4s2d7?
Thank you in advance for your suggestions,
Best regards,
Dear professor,
Recently, I read a paper about calculated Raman spectra with the QE. I
have connected to the authors but no reply for many days. I feel it strang
because of
no implement of Raman for metal (like graphene) in QE, and do not understand
how they
do it and get the intensity.
Dear all,
I am trying to save an image visualized in xcrysden by going to file, then
print crystal, give it a .png name then save. I get an error, can't read
"xcMisc(ImageMagic.convert)'' . Please assist me what might be the problem?
Regards.
Mulwa Winfred.
D Phil Student, Computational Material
Dear Andrea
I appreciate you.
Best Regard,
Pourya Ayria
On 10/27/2014 05:19 PM, Andrea Dal Corso wrote:
> On Sat, 2014-10-25 at 11:50 +0900, pou...@flex.phys.tohoku.ac.jp wrote:
>> Dear all
>> Hi,
>> When I calculate band structure in the out put file there are some
>> information that I do not
On Sat, 2014-10-25 at 11:50 +0900, pou...@flex.phys.tohoku.ac.jp wrote:
> Dear all
> Hi,
> When I calculate band structure in the out put file there are some
> information that I do not know what their interpretation are.
>
> the number of band, its energy, 1-->(what does it mean 1?), symmetry of
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