pwscf ?.
? The second question:
? In studying the phase transition, we need to analysed the enthalpy variation
with pressure. Where the enthalpy(H) = E + PV. So, how can this be implemented
using pwscf?
These are my questions.
??
Adetunji Bamidele Ibrahim
Department of physics,University of
Dear GAO,
? Thanks for this input. Please, if you have an electronic copy of any of the
papers, kindly forward it to me. I will be looking ahead for this.
Thanks
Adetunji Bamidele Ibrahim
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Nigeria.
--- On Thu, 6/30/11, GAO
Dear Tram,
? For you to get fermi energy from your scf calculation, you need to set you
'occupation=smearing', and they
the type of smearing you want to use follow with 'degauss value'. With all this
in place you will get the fermi?
energy.
Regards,
?
Adetunji Bamidele I
pound?
?
Adetunji Bamidele Ibrahim
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Nigeria.
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Dear Pal,
?It is possible. What you need to do is to set the filag
spin_component=1or 2. in the bands extraction.
1= up amd 2=down spin respectively.
Hope this help.
?
---
Adetunji Bamidele
this article
http://iopscience.iop.org/0953-8984/15/30/312;jsessionid=2D0C2CFEF512D7EA6CF9879C4A26EC42.c1.
I hope this information will help you in your calculation.
?
---
Adetunji Bamidele Ibrahim(PhD
(SISSA)
Via Bonomea, 265, 34136 Trieste,
Italy.
e-mail:badetunj at sissa.it
---
Permanent Address
Adetunji Bamidele Ibrahim(PhD Student)
Department of physics,University of Agriculture,
Abeokuta, Ogun State
,
International School for Advanced Studies(SISSA)
Via Bonomea, 265, 34136 Trieste,
Italy.
e-mail:badetunj at sissa.it
---
Permanent Address
Adetunji Bamidele Ibrahim(PhD Student)
Department of physics,University of
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Permanent Address
Adetunji Bamidele Ibrahim(PhD)
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Nigeria.
Tel: +2348060270603
?Dear all,
?? I perform infrared and raman cross-section calculation but don't know how to
process the out data to get a graphical result.
?? I will be delighted to if anybody can help me on how to do this.
Thanks
?
Adetunji Bamidele Ibrahim
Department of physics,University of Agricu
#x27;: File exists
ln: creating symbolic link `atom_info.x': File exists
Please, kindly help me out on this.
?
Adetunji Bamidele Ibrahim
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Nigeria.
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Can anybody in the house tell me what i have done wrong.
?????
Adetunji Bamidele Ibrahim(PhD Student)
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Nigeria.
-- next
c B3 phase.
3. Do i need to use cell dynamics or ion dynamics for the optimization of the
cell?
I will be delighted if anybody can give me an explanation on this issue.
Thanks
?
Adetunji Bamidele Ibrahim(PhD Student)
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Nigeria.
Dear GAO,
? Thanks for the explanation, i have tried it , it produced the same result.
?
Adetunji Bamidele Ibrahim(PhD Student)
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Nigeria.
From: GAO Zhe
To: PWSCF Forum
Sent: Wednesday, July
###
? I will be delighted if i can get assistance on how to resolve this. i am not
an expert in pseudopotential generation.
Adetunji Bamidele Ibrahim(PhD Student)
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Nigeria
Dear James,
You can check the pslibrary pp here
.'http://qe-forge.org/gf/project/pslibrary/frs/'
?
---
Adetunji Bamidele Ibrahim(PhD Student)
Department of physics,University of A
x27;.
Hope this help.
?
---
Adetunji Bamidele Ibrahim(PhD Student)
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Nigeria.
---
From: Yue-Wen Fang
To
Dear Tiana,
Nobody can figure out your problem if you did not provide your input file. For
meaning assistance in this forum, always provide your input file.
?
---
Adetunji Bamidele Ibrahim(PhD Student
Dear Taoufek,
What type of exchange correlation are you using?
?
---
Adetunji Bamidele Ibrahim(PhD Student)
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Nigeria
help.
?
---
Adetunji Bamidele Ibrahim(PhD Student)
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Nigeria
Here it is
http://qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseBrowse&frs_package_id=18
but next time unvail your identity in this community.
?
---
Adetunji Bamidele Ibrahim(PhD Stu
Dear Abolore,
Read this article it contains all the atomic positions for the compound. You
need to know that for this compound Z=8.
http://www.springerlink.com/content/p27870432mt31374/fulltext.pdf
?
Adetunji Bamidele Ibrahim(PhD Student)
Department of physics,University of Agriculture
Dear all,
?I am working on TiO2 and running scf for this compound, i have not been able
to get a convergence. I will be delighted if i can get help on this from any
expert. I have with this mail the input file for the scf.
?
Adetunji Bamidele Ibrahim(PhD Student)
Department of physics
dear all,
?I am working on some semiconductor materials, i want to plot there band
structure. After running the scf,nscf and band calculations. To plot the band
structure, i was asked by the plotband.x to input the value of fermi energy
which i don't have. Please, kindly assist me with this pro
pwscf
calculation
To: "PWSCF Forum"
Date: Thursday, June 9, 2011, 11:16 PM
You can try to use smearing in scf calculation by adding occupations='smearing'
in &system namelist.
At 2011-06-10 13:31:45?"bamidele?ibrahim"? wrote:
dear all,
?I am working on so
Thanks for this wonderful information and suggestions.
Adetunji Bamidele Ibrahim
M.Sc/Ph.D Student,
Department of physics,
University of Agriculture,
Abeokuta, Ogun State,
Nigeria.
--- On Fri, 6/10/11, GAO Zhe wrote:
From: GAO Zhe
Subject: Re: [Pw_forum] how to get fermi energy for
pseudopotential of the system of interest. But i keep getting empty value in
.wfc file. Please can anyone give me an idea.
Adetunji Bamidele Ibrahim
M.Sc/Ph.D Student,
Department of physics,
University of Agriculture,
Abeokuta, Ogun State,
Nigeria.
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Dear all,
? I am working on Li15Si4 compound and i could not get the correct atomic
positions for each of the
elements in this compound. I will be delighted if anybody can give me the
atomic positions for this compound.
?
Adetunji Bamidele Ibrahim
Department of physics,University of
. ?
?
Adetunji Bamidele Ibrahim
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Nigeria.
From: Paul Funso
To: "pw_forum at pwscf.org"
Sent: Saturday, January 7, 2012 8:47 PM
Subject: [Pw_forum] Atomic position for Ni-Al alloy with BCC
Dear All,
? I want to know if the pwscf code can compute the elastic constant. If this is
possible, can anybody with an idea give a description of how the input file for
the calculation would look like. I will be delighted to read some lines from
the forum.
Ciao
Adetunji Bamidele Ibrahim
h the description, i will appreciate it.
Thanks,
Ibrahim
Adetunji Bamidele Ibrahim
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Nigeria.
--- On Tue, 7/5/11, Sanjeev Gupta wrote:
From: Sanjeev Gupta
Subject: Re: [Pw_forum] can pwscf compute elastic constant?
To: "P
the USPP. Kindly put me through.
Thanks
?
Adetunji Bamidele Ibrahim
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Nigeria.
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Wavefunction # 1: label, occupancy >
please, what is the next step.
Adetunji Bamidele Ibrahim
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Nigeria.
--- On Sat, 7/9/11, gbliu wrote:
From: gbliu
Subject: Re: [Pw_forum] I need norm conserv
is a problem. Can anybody
help me out? Your assistance will be appreciated.
thanks,
ibrahim
Adetunji Bamidele Ibrahim
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Nigeria.
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in my calculation. I will be very happy if
you can enlightened me more on this.
Thanks,
Ibrahim? ?
Adetunji Bamidele Ibrahim
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Nigeria.
--- On Thu, 7/14/11, Eyvaz Isaev wrote:
From: Eyvaz Isaev
Subject: Re: [Pw_forum] h
rahim
Adetunji Bamidele Ibrahim
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Nigeria.
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xspectra.x but to my surprise, it keeps given this error ;
? ?? from allocate_fft : error # 1
the nr"s are too small!
Please, can anybody help me out with this?
?
Adetunji Bamidele Ibrahim
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Nigeria.
-- next
t
to investigate the effect
of doing on the semiconductor of interest. I will be delighted if anybody with
an idea on how to do this can
share his or her experience on this with me.
Thanks
?
Adetunji Bamidele Ibrahim
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Ni
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