Dear Paresh,
Could you try to see the energy evolution of magnetic ordering G and C-type
with different smearing value at different k-points mesh? It seems crazy but
you may roughly estimate the transition temperature of these two phases based
on the electronic temperature. Fermi-Dirac function
Dear all,
I know this question is on the list of FAQ of QE but it seems strange in my
case. I have an error while doing phonon calculation. The error is:
Representation 10 2 modes -E L_3 To be done
Representation 11 2 modes -E L_3 To be done
Representation
Dear all,
I am trying to calculate phonon dispersion. Firstly, I try to run phonon
calculation at gamma point and use dynmat.x to get the vibration frequency at
gamma. It imposed well frequencies with zero for 3 acoustic modes.
After that, I try to calculation phonon using grid and calculate f
Dear QE users and developers,
I am trying to convert dacapo pp file to upf. Firstly, I try to use reform.x to
change binary file of Dacapo to text file and change it back to binary again.
Then, I try to use uspp2upf.x to convert it to upf. I see the error: " ?At line
42 of file vanderbilt.f90 (
Loc Duong , Dr.
Sungkyunkwan Advanced Institute of Nanotechnology
Department of Energy Science
Sungkyunkwan University,
Suwon, 440-746, Korea
Email: mambom1902 at yahoo.com, ddloc at skku.edu
>
> From: Paolo Giannozzi
>To: loc duong ding ; PWSCF Forum
Dear Users and Developers,
I am trying to cell relax a slab structure (along z axis). What I expect is the
pressure along z-direction ( diagonal term in pressure tensor) should be zero.?
However, I see the value is about -20 kbar.
Could you help me to figure out there is any wrong in this cas
> > The input for k_point is integer. Does it mean the order of k-point
> > we use in the input file to calculate band structure?
>
> yes
>
> > Another point is the band we want to draw. If I want to draw the band
> > just below the fermi level, how I can know the order of the band?
>
> l
>> By the way, I hope to receive replies from all of you
>really? there are 1200 subscribers to pw_forum
>There are examples, there is input documentation. Generically
>asking for more help is a sure way to irritate people.
I try to read the input document for pp processing. There are some point
> DO NOT REPLY TO A DIGEST MESSSAGE.
> stefano
>
I am sorry for my stupid mistake.
By the way, I hope to receive replies from all of you. I appreciate to all your
help.
Sincerely,
> loc duong ding wrote:
> > Could you please explain me a little more about that? I
Could you please explain me a little more about that? Is it plot number 7 for
the wave function? What is the meaning of psi ? If I want to draw the wave
function of two state nearest Fermi level, how should I do?
If possible, can you give me some hint to set up the input file for that?
I ho
Dear all,
I want to draw the wave function shape ( some KS orbitals near the Fermi
level).
I check the input of Post processing but there is no option to draw wave
function.
Can we extract the shape of the wave function by PWscf? If possible, could you
gives some instructions how to do t
Dear all,
I have tried to calculate the raman spectrum of graphene nanoribbon by QE. Even
I can practically use the code to get the results, I can not understand the
principle of calculation. From my calculation result, the intensity of radical
mode (RBM mode) is negligible while some papers sh
Dear all,
I have?a problem when I calculate?band structure of graphene. The band
structure
of graphene calculated by unit of 2 atoms and 8 atoms is different.?the gap at
gama point as well as M point?are totally different.
In general case, unit of?2 atoms and?unit of 8 atoms both create grap
?
I appreciate to your instructions.
>So, the the Raman activity should be
> zero ...
>SB
On Jun 15, 2010, at 3:50 AM, loc duong ding
> wrote:
> I calculate zigag nano ribbon with hydrogen terminated at the
> edge. I checked DOS that showed no gap.
>
>> yes - SB
>
I calculate zigag nano ribbon with hydrogen terminated at the edge. I checked
DOS that showed no gap.
> yes - SB
On Jun 14, 2010, at
>> 11:03 AM, loc duong ding wrote:
>> what's the gap of the
> unperturbed
>> system?
>> SB
>
> Actually, this
>On May 31, 2010, at 6:10 PM, loc duong ding
>> wrote:
> >Dear all,
> >
> >I want calculated IR and Raman of
> >nanoribbon. The problem is when the code calcualtion second order response,
> >it
> >is not convergence.
>>
--
Dear all,
I try to restart the phonon calculation and I get the error:
cannot open xml_recover file for writing
I see there was a topic in PWscf, but I can not solve this problem.
Could you give me some instructions?
I appreciate to all your help.
Sincerely,
-
Dear all,
I get the result of cross section of Raman and IR. The results is:
mode [cm-1] [THz] IR Raman depol
1-49.14 -1.47310.0052 28548.60020.3331
2 -1.11 -0.03340.004727.14630.3346
3 -0.96 -0.02870.
Dear all,
I want calculated IR and Raman of nanoribbon. The problem is when the code
calcualtion second order response, it is not convergence.
This is the output:
Calling punch_plot_e
Writing on file drho
Dear Prof. Stefano Baroni,
It works well by this method. At first, I try to get the convergence with the
smearing and later, drop down this options.
Thank you to your helpful instructions.
>Try to reduce the smearing down to zero
> after achieving convergence. (swindling ph.x by setting the w
Dear all,
I tried to calculation the Ir-Raman cross-section of nanoribbon.
I saw in some topics in the forum that showed that occupations is not used for
calculation IR-Raman cross section.
However, I can not get the convergence of scf calculation if smearing is not
used.
Can you give me so
Dear PWscf users,
I would like to calculate the cell parameter under pressure (along z axis). I
read in the manual, it can be use press option to get the target pressure but
it looks along z-axis.
How can I make a pressure target along z-axis?
I appreciate all your helps.
Sincerely,
-
Thank you for your reply.
?
By the way, I consider the isofect effect to electronic and phonon of carbon
nanotube.
Sincerely,---
Loc Duong Dinh
Ms-Ph.D Student
Sungkyunkwan Advanced Institute of Nanotechnology,
Sungkyunkwan University,
Suwon, 440-746,
Dear PWSCF users,
I am trying to consider effect of isotope.?How can I?get the PP of isotope
(ex.?O(16) and?O(17))?
Best,?---
Loc Duong Dinh
Ms-Ph.D Student
Sungkyunkwan Advanced Institute of Nanotechnology,
Sungkyunkwan University,
Suwon, 440-746, Kor
Dear QE users,
I try to analysis the atomic charge. I found that Lowdin charge analysis can be
implemeted by QE. I dod a test with NO2. I get the the result as following:
Lowdin Charges:
Atom #?? 1: total charge =?? 4.5377, s =? 1.2595, p =? 3.2782,
spin up? =?? 2.4718,
Dear all,
I wonder what is definition of V_bare and electric field?potential in
PWscf?code. The electric field potential in Pwscf is the same as electrostatic
potential?
It may be a stupid question but I can not find the consistence in the name of
potential?as usual call. ?
I?appreciate you
The problem have been?solved by Daniel's instructions.
>Dear Loc,
>The main error is at the beginning:
>In file casino2upf.f90:98
> REAL*8, ALLOCATABLE :: wavefunc(:)
?>? 1
>Error: Attribute at (1) is not allowed in a TYPE definition
>in fact, ALLOCATABLE arrays are not
?Dear developers and users,
?
I complie QE (CVS version) with my PC with Ferdora linux and Cywin without any
problem.?
However, when I try to complie with my cluster (Centos, i686-pc-linux-gnu,?
architecture ia32), I have a problem. The error message is:
?
In file casino2upf.f90:98?
? REAL*8
> doesn't it even print the first dozen of lines? If it does, it may just be?
> the usual problem with input redirection: try feeding the input file by?
> using the syntax
>?? mpich2 [...] pw.x -in input.in [...]
> which is more parallel safe.
>
> regards
>
>
> --
> Lorenzo Paulatto
It is s
Dear developers and all users,
I use MPICH2 to run PWSCF. I get?a problem. When I?run PWSCF by command:
mpiexec -machinefile /home/loc/machinefile -n 8 pw.x -npool 2 test
there is nothing: No error, no announcement.
When?I test the input file?( C8OOH_11.txt) by command:
pw.x? test
?
it runs w
Dear all,
Are there some modifications?for dispersion interactions in Pwscf??How can I
set up that?modification in the? input files?
Sincerely,?---
Loc Duong Dinh
Ms-Ph.D Student
Sungkyunkwan Advanced Institute of Nanotechnology,
Sungkyunkwan Universi
Dear all,
I try to calculate the work function of CNT. I follow all steps in the?work
function example and no error in the calculation steps. I compare my result
with?some papers and I see my results is smaller?and the?dependence of work
function?in diameter is inverted. My results is 4.2, 3.8
> http://www.democritos.it/pipermail/pw_forum/2008-August/009764.html
>
> http://www.democritos.it/pipermail/pw_forum/2008-August/009771.html
>
>>By definition: the Fermi energy is an energy which separates the valence
>>(occupied) electrons from the >>conductivity (unoccupied) electrons.
>>I
Dear all users,
I?try to calculate the work function of CNTs.?However, I?am not?clear the
definition of Fermi level in PWscf code.?How we can define?Fermi level in?case
of metal and semiconductor by DFT???
I?greatly appeciate for all your helps.
Best regards,--
Dear all user,
I have a problem when using Xcrysden to view input and output file?of pwscf.
The error i got was:
wrong # args: should be "pwInputPreset file"
wrong # args: should be "pwInputPreset file"
??? while executing
"pwInputPreset /cygdrive/g/Research/MODELLING/output_model2"
??? ("eval"
orum-owner at pwscf.org
When replying, please edit your Subject line so it is more specific
than "Re: Contents of Pw_forum digest..."
Today's Topics:
? 1. Re: MnPd Bulk (Lorenzo Paulatto)
? 2. Error while writing to file (loc duong ding)
? 3. Re: Error while writing to file (Loren
Dear,
The CRASH file content of the error is:
%%
task # 7
from pzpotrf : error # 68
problems computing cholesky decomposition
%%?
%
Dear,
I?get a strange error when running pw.x. The error is:
?total energy? =? -313.00559496 Ry
Harris-Foulkes estimate?? =? -314.62641196 Ry
estimated scf accuracy??? http://www.democritos.it/pipermail/pw_forum/attachments/20081208/9adf8f04/attachment.htm
Dear all,
I try to run PWscf in Alpha E45. I got the error:
from davcio : error #??? 10?
error while writing to file
This doesn't happen with another machines.
Sincerely,
---
Loc Duong Dinh
Carbon Nanotube Research Lab,
Sungkyunkwan University, Suwon, South Kore
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