gt; On Wed, Jun 19, 2013 at 12:13 AM, Tram Bui wrote:
>
>> Dear All Users,
>> Would you please give me some suggestion on how to obtain a correct
>> formula to determine the binding energy of an interface between two
>> materials? I have a system including the inte
.
Regards,
Tram Bui
M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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ts at different Temp. in
QE?
Regards,
Tram
On Fri, Jan 18, 2013 at 2:35 PM, Tram Bui wrote:
> Dear Everyone,
> I have a follow up question from my last post that would it be
> possible to do calculation using QE codes to obtain elastic constants at
> different temperature?
&g
Dear Everyone,
I have a follow up question from my last post that would it be
possible to do calculation using QE codes to obtain elastic constants at
different temperature?
Regards,
Tram
On Fri, Jan 18, 2013 at 2:26 PM, Tram Bui wrote:
> Thank you very much, Ali
> Tram
>
> On
utorial
> on this, would you please direct me to it?
>
> Best regards,
>
> Tram Bui
>
> M.S. Materials Science & Engineering
> trambui at u.boisestate.edu
>
> ___ Pw_forum mailing list
> Pw_forum at pwscf.org http://pwscf
regards,
Tram Bui
M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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mpling.
>
> Duy Le
> Postdoctoral Associate
> Department of Physics
> University of Central Florida.
> Website: http://www.physics.ucf.edu/~dle
>
>
> On Wed, Jan 16, 2013 at 3:25 AM, Lorenzo Paulatto <
> lorenzo.paulatto at impmc.upmc.fr> wrote:
>
,
Tram Bui
M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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nd Zr. Please let me know if
you have any suggestion.
Regards,
Tram Bui
M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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gt; such a model first, i.e. you have to define a suitable supercell. SB - SISSA
>
> --
> Stefano Baroni, Trieste -- swift message written and sent on the go
>
> On 23/ott/2012, at 21:18, Tram Bui wrote:
>
> Dear QE Users,
>
> I'm currently running into this issue
lease give me some
suggestions?
Regards,
Tram Bui
M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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energy values?
Can this be neglected? if not, what should I do to fix it, should I add
charge_tot=+1 to make it 1021?
Best Regards,
Tram Bui
M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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1
potential
1.D0
81
3
16.56
And I keep getting the error of "nfile is wrong". Please help me out! If
you need additional information. Please let me know
Best regards,
Tram Bui
--
Tram Bui
M.S. Materials Science & Engineerin
one
data file from pp.x calculation. I got an error say: "nfile value is
wrong". Would you please give me some suggestion on what might be the issue?
Thank you very much,
Tram Bui
M.S. Materials Science & Engineering
trambui at u.boisestate.edu
-- next part
here for your review. Please let me know what I did wrong. If you
need more information, please also let me know. I really look forward for
any suggestion you can give me.
Best regards,
Tram Bui
M.S. Materials Science & Engineering
trambui at u.boisestate.edu
-- next part
file?
Also, besides the one and only in QE pseudo library, does anyone have
an ultra soft PP for Cs that gerenated using PBE exchange correlation?
would you please share it with me? I am trying to compare results of defect
formation energy by using different PP of Cs.
Best regards,
Tram Bui
I'm really sorry for the long email and the color code i used if that is
bothering you. I'm doing this all alone without any help of any expert
around here. So things are very confusing to me especially when it comes to
quantum physics in which I have very limited understanding. I r
*=-=*=-=*=-=*=-
> Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
> Physikalisch-Chemisches Institut der Universitaet Zuerich
> Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935
>
>
>
> On Tue, 3 Jan 2012, Tram Bui wrote:
>
> Dear Everyone,
c=0,
pseudotype=3,
rho0=0.01,
file_pseudopw='Cs.uspp-tb.UPF'
/
4
6S 1 0 1.00 0.00 4.30 4.50
6S 1 0 0.00 0.10 4.00 4.50
5P 2 1 6.00 0.00 1.60 1.60
5S 1 0 2.00 0.00 1.40 1.40
Regards,
Tram Bui
M.S. Materials Science & Engineering
trambui at u.boisestate.edu
-- next part -
4.60
5P 2 1 6.00 0.00 1.60 1.90
5P 2 1 0.00 0.50 1.60 1.90
5S 1 0 2.00 0.00 1.50 1.80
5S 1 0 0.00 0.50 1.50 1.80
Would anyone please help me understand why it caused such error above?
Best Regards,
Tram Bui
M.S. Materials Science & Engineering
trambui at u.boisestate.edu
-- nex
e case?
Regards,
Tram
On Wed, Nov 23, 2011 at 2:08 AM, Gabriele Sclauzero <
gabriele.sclauzero at epfl.ch> wrote:
> Dear Tram Bui (again:),
>
> please try to read some basic introductions about smearing techniques
> (also called "Broadening of electronic occupations"
?
Regards,
Tram Bui
M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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lease allow me to ask
you another question regarding how one can obtain the suitable degauss
value for their material, in my case, the cubic SiC ?
Best Regards,
Tram Bui
On Thu, Oct 27, 2011 at 9:29 PM, bamidele ibrahim wrote:
> Dear Tram,
> For you to get fermi energy from your scf
t the core has to be a
noble gas, so if I include 5s 5p 6s states for the valence, then what will
be done for the core? I really appreciate for all your help!
Regards,
Tram Bui
M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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Dear QE users,
I'd like to do a relax calculation for only certain atoms in my
structrure while keeping some other ones fixed, but I have not been able to
find out how to do so. Would you give me some suggestions? anything would
be appreciated.
Regards,
Tram Bui
M.S. Materials Sc
me some
information on why it was the case?
Regards,
Tram Bui
M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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different thing?
*
I'm sorry if my questions are confusing or do not make any sense, and I
really appreciate any input you have for me.
Best Regards,
Tram Bui
M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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page:
> http://users.aims.ac.za/~sandro/
>
>
> On Fri, Sep 23, 2011 at 2:09 AM, Tram Bui wrote:
>
>> Dear Everyone,
>> I have run DOS calculation on my bulk SiC and I also wonder how to do
>> the band structure and plot the band structure. Would you give me some
>> in
Dear Everyone,
I have run DOS calculation on my bulk SiC and I also wonder how to do
the band structure and plot the band structure. Would you give me some
information or some examples regarding generating the band structure?
Thank you very much,
Tram Bui
M.S. Materials Science
out of the
charge density contour maps?
Regards,
Tram Bui
M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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ysden?
Regards,
Tram Bui
M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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mation on how to fix this problem?
Regards,
Tram Bui
M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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lt; cs.in > cs.out. I got an error message saying *
"from read_namelists : error # 1
reading namelist control"
*what might have been wrong in my code? is pw.x is the right command for all
electron calculation?
*
Thank you very much,
Tram Bui
M.S. Materials Science & Engin
input you have.
Regards,
Tram Bui
M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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plot turned out
to be different. The top of the valence band is below 0. I have attached
some files here. Would please let me know what I might have done wrong in my
input? or what could have been wrong in my plot?
Best Regards,
Tram Bui
M.S. Materials Science & Engineering
trambu
:
>
> Il giorno 25/lug/2011, alle ore 21.00, Tram Bui ha scritto:
>
> Dear Everyone,
> From the PDOS calculation (projwfc.x), can we find the occupancy of the
> state?
>
>
> Which state?
>
> Also, can we run for ionization energy calculation from pdos?
>
>
Dear Everyone,
From the PDOS calculation (projwfc.x), can we find the occupancy of the
state? Also, can we run for ionization energy calculation from pdos?
Regards,
Tram Bui
M.S. Materials Science & Engineering
trambui at u.boisestate.edu
-- next part --
An
Dear Everyone,
would you give me some information on how one can determine the
possible charge states for a defect? e.g. Mg substitution Ga in GaN. or Ag
substitution Si in SiC.
Regards,
Tram Bui
M.S. Materials Science & Engineering
trambui at u.boisestate.edu
-- next
relax the atomic position ) and the
> "vc-relax" one (which will relax both atomic position and the lattice of the
> unit cell), which one would you recommend to use?
>
> Thank you very much,
>
> Tram Bui
>
> M.S. Materials Science & Engineering
> trambui
, which one would you recommend to use?
Thank you very much,
Tram Bui
M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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nergy-->shallow, if higher--->deep.
Is that correct? I really appreciate your help.
Great Respect,
Tram
On Sun, Jul 3, 2011 at 1:43 AM, Hongsheng Zhao wrote:
> On 07/01/2011 05:19 PM, Giuseppe Mattioli wrote:
> > Dear Tram Bui
> > First, you may want to carefully read the fo
For example, if I'd
like to calculate the energy for carbon vacancy with positive charge 2, how
would I do that? So would anyone please give me some information on how to
make the cell charged in quantum espresso?
Regards,
Tram Bui
M.S. Materials Science & Engineering
trambui at u.
elta E"? I assume it is the Delta E based on your
respond. But am I correct?
Regards,
Tram
On Thu, May 26, 2011 at 2:16 AM, Gabriele Sclauzero wrote:
>
> Il giorno 26/mag/2011, alle ore 01.00, Tram Bui ha scritto:
>
> Dear Paul,
>In the file that I have attached here
Dear Dr. Paolo Giannozzi,
I'm so sorry I got your name wrong on the last email. Please forgive my
mistake.
Sincerely,
Tram Bui
On Wed, May 25, 2011 at 5:00 PM, Tram Bui wrote:
> Dear Paul,
>In the file that I have attached here (Paul's note on PP
> generation),
ions for PP testing based on the reference
one? is there a strategy or some sort?
- how many configurations are enough for the test?
Thank you very much,
Tram Bui
M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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011 at 12:06 AM, Paolo Giannozzi wrote:
>
> On May 20, 2011, at 24:34 , Tram Bui wrote:
>
> > "charge is wrong: smearing is needed". Would you please
> > give me some information on how to solve this error?
>
> use smearing
>
> > I have enclosed the inp
le here, in case you would
like to take a look at it.
Thank you very much,
Tram Bui
M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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norm-conserving
PP. Would you give me some insights on what I might have done wrong in my
input file ? and is it possible to generate the US PP for cesium?
Regards,
Tram Bui
M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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. So i'm just
wondering how one would have different rcut& rcutus?
Regards,
Tram Bui
M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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Hi Everyone,
The Cs has electron configuartion of [Xe] 6s1. So would you give me
some information on how to determine if the semicore state need to be
included in the valence?
Regard,
Tram Bui
M.S. Materials Science & Engineering
trambui at u.boisestate.edu
-- next
tron config. [Xe] 6s1, and i'm doing ultra-soft
PP. I have checked and it does have the bound state on the p orbital. so I
guess my electron config. should be "[Xe] 6s1 6p-1 ".
I appreciate any input you have for me!
Tram Bui
On Tue, Apr 5, 2011 at 3:42 PM, Tram Bui wrote:
> Dear
the "all-electron logarithmic
derivative" plot.
Best regard,
Tram Bui
On Tue, Apr 5, 2011 at 3:42 PM, Tram Bui wrote:
> Dear Folks,
> I'm trying to build an input file for generating the Cs
> pseudopotential. when I run the ld1.x on my input file. I got an error
>
des) July 25
> http://media.quantum-espresso.org/santa_barbara_2009_07/index.php
> --
> Duy Le
> PhD Student
> Department of Physics
> University of Central Florida.
>
> "Men don't need hand to do things"
>
t core
for some atoms such as in my case it is Cs.
Thank you very much,
Tram Bui
M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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Dear All,
I have generated a Ultrasoft PP input file for Cs atom. And I know I
need to test if my Cs' s pp file is working properly,but I don't know how to
test run it. Would you let me know what command to use to how to run a test
on my pp?
Thank you very much,
Tram Bui
M.S.
.
So now both my advisor and I couldn't figure out why it is not working
with properly in espresso-4.2.1. and I really appreciate any help from
everyone!
Thank you,
Tram
On Mon, Mar 7, 2011 at 4:44 PM, Emine Kucukbenli wrote:
> Dear Tram Bui,
> Doesnt it bug you that such a simple
Hi Everyone,
I have one more quick question, would you introduce to me any PBE
published work (references) for SiC data.
Thank you very much,
Tram Bui
M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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version). So would you
let me know what might have been my problem? was it my input file or the new
version of quantum espresso? I also attached my input file here for more
info.
Regard,
Tram Bui
M.S. Materials Science & Engineering
trambui at u.boisestate.edu
-- next part -
However, I then wanna try
with the K point of {gamma} and it kept giving me the error of " 1
eigensvalue is not converged". So my question is would you look at the input
file and the (not-finished) out put file and let me know what might have
been my mistakes?
Thank you and have a great w
8.086 Si.pbe-n-van.UPF
C 12.011 C.pbe-van_ak.UPF
ATOMIC_POSITIONS
Si 0.00 0.00 0.00
C 0.25 0.25 0.25
K_POINTS automatic
10 10 10 0 0 0
I really appreciate your helps!
Tram Bui
B.S. Materials Science & Engineering
trambui at u.boisestate.edu
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lculate for the bulk modulus,
B.
Thank you so much,
Tram Bui
B.S. Materials Science & Engineering
trambui at u.boisestate.edu
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lculate for the bulk modulus,
B.
Thank you so much,
Tram Bui
On Tue, Dec 7, 2010 at 1:14 AM, Sandro Scandolo wrote:
> In the specific case of the O2 molecule, in a molecular orbital picture
> O2 has two degenerate pi-star HOMO orbitals that need to be filled with
> 2 electrons. The groun
Hi,
My name is Tram Bui and i'm new to the forum so i'm not quite sure how the
Q&A work, but today I want to try the forum with my very first question is
that: If i want to calculate the total energy based on lattice parameters of
SiC, how do you determine (or find) the ecutoff (
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