[Pw_forum] About band structure.
Dear Bipul, > On Thu, 7 Aug 2008, Bipul Rakshit wrote: > >> And what is /awk/java/whathever_you_are_familiar_with ? keep in mind that google is perfect for these questions. You ask, it answers. nicola -- - Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu
[Pw_forum] About band structure.
let me give you a example in python def kptline(kpt1,kpt2,nkpt): kptlist=zeros([3,nkpt+1]) dkpt=(kpt2-kpt1)/(nkpt) for i in range(nkpt+1): kptlist[:,i]=kpt1+i*dkpt then the kptlist is what you want .. On Thu, Aug 7, 2008 at 4:35 PM, Bipul Rakshit wrote: > Hello Stefano, > I am trying to make to programme, which able to generate the k-points > automatically along given two points. But from where I get some hint to do > this? > And what is */awk/java/whathever_you_are_familiar_with* ? > > thanks > > > > On Thu, Aug 7, 2008 at 9:45 AM, Stefano de Gironcoli sissa.it>wrote: > >> 1.) change the plotting range given in input to your plotting routine >> 2.) write a 5-10 line fortran_code/bash_script >> /awk/java/whathever_you_are_familiar_with that makes this trivial task >> for you and feed the resulting data to pw.x >> best regards, >> Stefano >> >> >> Bipul Rakshit wrote: >> > Hello PWscf users, >> > I have a question about the band structure. >> > 1. I have plotted the band structure of ScSb. There i found that in >> > that post script file it draw the band very near the fermi level >> > (-12.0:3.0) only. But if I want the bands range say -20:20, what and >> > where I have to change? >> > >> > 2. I have given the K-points as used in Si calculation in examples, in >> > my ScSb file. It works well. But I am also using SIESTA, where we >> > mention the k-points as below >> > >> > BandLinesScale pi/a >> > %block BandLines # These are comments >> > 1 0.000 0.000 0.000 \Gamma # Begin at Gamma >> > 25 2.000 0.000 0.000 X # 25 points from Gamma to X >> > 10 2.000 1.000 0.000 W # 10 points from X to W >> > 15 1.000 1.000 1.000 L # 15 points from W to L >> > 20 0.000 0.000 0.000 \Gamma # 20 points from L to Gamma >> > 25 1.500 1.500 1.500 K # 25 points from Gamma to K >> > %endblock BandLines >> > >> > the first column after* %block BandLines* shows the number of points >> > between the given k-points (like 25 points between Gamma and X). In >> > this way we dont have to mention all the k-points and we get a smooth >> > graph. But in pwscf I have to mention all the k-points in order to get >> > a smooth graph as in the example of Si. >> > So my question is, is there any way so that we have to mention only >> > the points at the zone boundary, and rest of the points it will take >> > automatically? >> > >> > -- >> > Bipul Rakshit >> > PhD Student, >> > Barkatullah University, >> > Bhopal 462026, >> > MP, India >> > >> > >> > ___ >> > Pw_forum mailing list >> > Pw_forum at pwscf.org >> > http://www.democritos.it/mailman/listinfo/pw_forum >> > >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > > > -- > Bipul Rakshit > PhD Student, > Barkatullah University, > Bhopal 462026, > MP, India > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Hai-Ping Lan Department of Electronics , Peking University , Bejing, 100871 lanhaiping at gmail.com, hplan at pku.edu.cn -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080807/5799242d/attachment-0001.htm
[Pw_forum] fhi2upf.f90
On Thursday 07 August 2008 13:11, ramesh kumar wrote: > Rcut and E pseu everything is (zero) different from the available > upf files [...] > nl pn l occ RcutRcut US E pseu > 3S 0 0 2.00 0.000 0.000 0.000 > 3P 0 1 6.00 0.000 0.000 0.000 > 4S 0 2 2.00 0.000 0.000 0.000 > 3D 0 3 5.00 0.000 0.000 0.000 > > is there something wrong ? nothing is wrong. A converter can convert data from one format into another, but it cannot invent data that is not available. The FHI format does not contain, to the best of my knowledge, information on either matching radii or pseudization energies. In any case, these are not actually used by quantum-espresso. They are useful only if you want to generate the pseudopotentials Paolo -- Paolo Giannozzi, Democritos and Udine University
[Pw_forum] GGA underestimates lattice constant in BaO
Dear Munima, I have in fact come across a study that claims that Ba 4d states would make a difference : JAP 100, 086103 (2006) Best wishes, Hande -- Hande Toffoli Department of Physics Office 439 Middle East Technical University Ankara 06531, Turkey Tel : +90 312 210 3264 http://www.physics.metu.edu.tr/~hande
[Pw_forum] About band structure.
> > And what is /awk/java/whathever_you_are_familiar_with ? I believe what Stefano meant is just take any known computer language (which fortran, awk, bash, java each are) or any other one you are already using and write a simple code that generates a given number of points between two arbitrary points in space. I would suggest octave or matlab if you are unfamiliar with coding. Maybe something like this : function ks=get_points(point1,point2,nks) kx = [linspace(point1(1),point2(1),nks)]'; ky = [linspace(point1(2),point2(2),nks)]'; kz = [linspace(point1(3),point2(3),nks)]'; ks=[ kx ky kz ones(nks,1)]; endfunction Just copy this into a file called get_points.m, start octave (you should already have this, assuming you are using linux), type something like get_points([0 0 0], [1 0 0], 25) and copy and paste the result in your input. You have to repeat this for each pair of points. Make sure you don't repeat the same point (say K) twice because plotband really hates that. Also beware that I put in the weights in the above script assuming that you are running an nscf or a bands calculation where it doesn't matter what you have for weights. If you are running anything else it does. Hope this helps. Hande -- Hande Toffoli Department of Physics Office 439 Middle East Technical University Ankara 06531, Turkey Tel : +90 312 210 3264 http://www.physics.metu.edu.tr/~hande
[Pw_forum] About band structure.
python
Marcel Mohr Institut f?r Festk?rperphysik, TU Berlin
marcel(at)physik.tu-berlin.de Sekr. EW 5-4
TEL: +49-30-314 24442 Hardenbergstr. 36
FAX: +49-30-314 27705 10623 Berlin
On Thu, 7 Aug 2008, Bipul Rakshit wrote:
> Hello Marcel,
> Thanks for the help. But can you tell me how it works?
>
> On Thu, Aug 7, 2008 at 11:02 AM, Marcel Mohr
> wrote:
> On Thu, 7 Aug 2008, Bipul Rakshit wrote:
>
> And what is /awk/java/whathever_you_are_familiar_with ?
>
>
> I am afraid I can't help you there.
> I do also not know what /awk/java/whatever_I_am_familar_with is,
> but do know a little python,
> In the attachment is a skript, that calculates the k-points along several
> endpoints ("points"), with "fineness", the
> number of k-points in between.
>
> Cheers Marcel
>
>
>
>
>
> thanks
>
>
> On Thu, Aug 7, 2008 at 9:45 AM, Stefano de Gironcoli sissa.it> wrote:
> ? ? ?1.) change the plotting range given in input to your plotting
> routine
> ? ? ?2.) write a 5-10 line fortran_code/bash_script
> ? ? ?/awk/java/whathever_you_are_familiar_with that makes this trivial
> task
> ? ? ?for you and feed the resulting data to pw.x
> ? ? ?best regards,
> ? ? ??Stefano
>
>
> Bipul Rakshit wrote:
> > Hello PWscf users,
> > I have a question about the band structure.
> > 1. ?I have plotted the band structure of ScSb. There i found that in
> > that post script file it draw the band very near the fermi level
> > (-12.0:3.0) only. But if I want the bands range say -20:20, what and
> > where I have to change?
> >
> > 2. I have given the K-points as used in Si calculation in examples, in
> > my ScSb file. It works well. But I am also using SIESTA, where we
> > mention the k-points as below
> >
> > ? ? BandLinesScale ?pi/a
> > ? ? ?%block BandLines ? ? ? ? ? ? ? ? ?# These are comments
> > ? ? ? 1 ?0.000 ?0.000 ?0.000 ?\Gamma ? # Begin at Gamma
> > ? ? ?25 ?2.000 ?0.000 ?0.000 ? ? X ? ? # 25 points from Gamma to X
> > ? ? ?10 ?2.000 ?1.000 ?0.000 ? ? W ? ? # 10 points from X to W
> > ? ? ?15 ?1.000 ?1.000 ?1.000 ? ? L ? ? # 15 points from W to L
> > ? ? ?20 ?0.000 ?0.000 ?0.000 ?\Gamma ? # 20 points from L to Gamma
> > ? ? ?25 ?1.500 ?1.500 ?1.500 ? ? K ? ? # 25 points from Gamma to K
> > ? ? ?%endblock BandLines
> >
> > the first column after* %block BandLines* shows the number of points
> > between the given k-points (like 25 points between Gamma and X). In
> > this way we dont have to mention all the k-points and we get a smooth
> > graph. But in pwscf I have to mention all the k-points in order to get
> > a smooth graph as in the example of Si.
> > So my question is, is there any way so that we have to mention only
> > the points at the zone boundary, and rest of the points it will take
> > automatically?
> >
> > --
> > Bipul Rakshit
> > PhD Student,
> > Barkatullah University,
> > Bhopal 462026,
> > MP, India
> >
>
> >
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
>
> --
> Bipul Rakshit
> PhD Student,
> Barkatullah University,
> Bhopal 462026,
> MP, India
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
>
> --
> Bipul Rakshit
> PhD Student,
> Barkatullah University,
> Bhopal 462026,
> MP, India
>
>
[Pw_forum] About band structure.
Hello Marcel,
Thanks for the help. But can you tell me how it works?
On Thu, Aug 7, 2008 at 11:02 AM, Marcel Mohr wrote:
> On Thu, 7 Aug 2008, Bipul Rakshit wrote:
>
> And what is /awk/java/whathever_you_are_familiar_with ?
>>
>
> I am afraid I can't help you there.
> I do also not know what /awk/java/whatever_I_am_familar_with is,
> but do know a little python,
> In the attachment is a skript, that calculates the k-points along several
> endpoints ("points"), with "fineness", the number of k-points in between.
>
> Cheers Marcel
>
>
>
>
>
>> thanks
>>
>>
>> On Thu, Aug 7, 2008 at 9:45 AM, Stefano de Gironcoli
>> wrote:
>> 1.) change the plotting range given in input to your plotting routine
>> 2.) write a 5-10 line fortran_code/bash_script
>> /awk/java/whathever_you_are_familiar_with that makes this trivial
>> task
>> for you and feed the resulting data to pw.x
>> best regards,
>> Stefano
>>
>>
>> Bipul Rakshit wrote:
>> > Hello PWscf users,
>> > I have a question about the band structure.
>> > 1. I have plotted the band structure of ScSb. There i found that in
>> > that post script file it draw the band very near the fermi level
>> > (-12.0:3.0) only. But if I want the bands range say -20:20, what and
>> > where I have to change?
>> >
>> > 2. I have given the K-points as used in Si calculation in examples, in
>> > my ScSb file. It works well. But I am also using SIESTA, where we
>> > mention the k-points as below
>> >
>> > BandLinesScale pi/a
>> > %block BandLines # These are comments
>> > 1 0.000 0.000 0.000 \Gamma # Begin at Gamma
>> > 25 2.000 0.000 0.000 X # 25 points from Gamma to X
>> > 10 2.000 1.000 0.000 W # 10 points from X to W
>> > 15 1.000 1.000 1.000 L # 15 points from W to L
>> > 20 0.000 0.000 0.000 \Gamma # 20 points from L to Gamma
>> > 25 1.500 1.500 1.500 K # 25 points from Gamma to K
>> > %endblock BandLines
>> >
>> > the first column after* %block BandLines* shows the number of points
>> > between the given k-points (like 25 points between Gamma and X). In
>> > this way we dont have to mention all the k-points and we get a smooth
>> > graph. But in pwscf I have to mention all the k-points in order to get
>> > a smooth graph as in the example of Si.
>> > So my question is, is there any way so that we have to mention only
>> > the points at the zone boundary, and rest of the points it will take
>> > automatically?
>> >
>> > --
>> > Bipul Rakshit
>> > PhD Student,
>> > Barkatullah University,
>> > Bhopal 462026,
>> > MP, India
>> >
>> >
>> > ___
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org
>> > http://www.democritos.it/mailman/listinfo/pw_forum
>> >
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>
>>
>>
>> --
>> Bipul Rakshit
>> PhD Student,
>> Barkatullah University,
>> Bhopal 462026,
>> MP, India
>>
>>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
--
Bipul Rakshit
PhD Student,
Barkatullah University,
Bhopal 462026,
MP, India
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[Pw_forum] About band structure.
On Thu, 7 Aug 2008, Bipul Rakshit wrote:
> And what is /awk/java/whathever_you_are_familiar_with ?
I am afraid I can't help you there.
I do also not know what /awk/java/whatever_I_am_familar_with is,
but do know a little python,
In the attachment is a skript, that calculates the k-points along
several endpoints ("points"), with "fineness", the number of k-points in
between.
Cheers Marcel
>
> thanks
>
>
> On Thu, Aug 7, 2008 at 9:45 AM, Stefano de Gironcoli
> wrote:
> 1.) change the plotting range given in input to your plotting routine
> 2.) write a 5-10 line fortran_code/bash_script
> /awk/java/whathever_you_are_familiar_with that makes this trivial task
> for you and feed the resulting data to pw.x
> best regards,
> ?Stefano
>
>
> Bipul Rakshit wrote:
> > Hello PWscf users,
> > I have a question about the band structure.
> > 1. ?I have plotted the band structure of ScSb. There i found that in
> > that post script file it draw the band very near the fermi level
> > (-12.0:3.0) only. But if I want the bands range say -20:20, what and
> > where I have to change?
> >
> > 2. I have given the K-points as used in Si calculation in examples, in
> > my ScSb file. It works well. But I am also using SIESTA, where we
> > mention the k-points as below
> >
> > ? ? BandLinesScale ?pi/a
> > ? ? ?%block BandLines ? ? ? ? ? ? ? ? ?# These are comments
> > ? ? ? 1 ?0.000 ?0.000 ?0.000 ?\Gamma ? # Begin at Gamma
> > ? ? ?25 ?2.000 ?0.000 ?0.000 ? ? X ? ? # 25 points from Gamma to X
> > ? ? ?10 ?2.000 ?1.000 ?0.000 ? ? W ? ? # 10 points from X to W
> > ? ? ?15 ?1.000 ?1.000 ?1.000 ? ? L ? ? # 15 points from W to L
> > ? ? ?20 ?0.000 ?0.000 ?0.000 ?\Gamma ? # 20 points from L to Gamma
> > ? ? ?25 ?1.500 ?1.500 ?1.500 ? ? K ? ? # 25 points from Gamma to K
> > ? ? ?%endblock BandLines
> >
> > the first column after* %block BandLines* shows the number of points
> > between the given k-points (like 25 points between Gamma and X). In
> > this way we dont have to mention all the k-points and we get a smooth
> > graph. But in pwscf I have to mention all the k-points in order to get
> > a smooth graph as in the example of Si.
> > So my question is, is there any way so that we have to mention only
> > the points at the zone boundary, and rest of the points it will take
> > automatically?
> >
> > --
> > Bipul Rakshit
> > PhD Student,
> > Barkatullah University,
> > Bhopal 462026,
> > MP, India
> >
> >
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
>
> --
> Bipul Rakshit
> PhD Student,
> Barkatullah University,
> Bhopal 462026,
> MP, India
>
>
-- next part --
# This program produces a list of q-points needed for anadbb. The total amount
of q-points is written.
# It connects the points with steps between. The first
entry of fineness governs the steps between the 1st
# and 2nd entry of points.
from Numeric import array, Float
import sys
points=array([ [0,0,0] , [0.5,0.5,0.0] , [1 , 0 ,0]])
fineness=array([99,57])#,15,29,15,29,29,29])
counter=0
# check of fineness contains points-1 entries
if fineness.shape[0] != (points.shape[0]-1):
print ("Die Anzahl der Schritte und K-Punte stimmt nicht ueberein")
sys.exit()
#produce q-points
for i in range(points.shape[0]-1):
divisor=float(fineness[i])
for j in range(int(divisor)):
jfloat=float(j)
punkt=points[i]+jfloat/divisor*(points[i+1]-points[i])
print "\t %5.5f \t %5.5f \t %5.5f \t 1.0" %
(punkt[0],punkt[1],punkt[2])
counter=counter+1
#last point
print "\t %5.5f \t %5.5f \t %5.5f \t 1.0" %
(points[i+1][0],points[i+1][1],points[i+1][2])
#print number of qpoints
print counter+1
[Pw_forum] GGA underestimates lattice constant in BaO
Dear Dr. Toffoli thanks for putting your comments and interest in this matter. The pbe pseudopotential that I took from pwscf already has 5S, 5P, 5D, 6S and 6P orbitals included. I am not sure whether inclusion of more orbitals (4P at least) would make any difference. We can give it a try. yesterday I tried with Ba and O GGA pseudopotentials taken from ABINIT. they are norm conserving ones. I found the lattice constant for BaO too much overestimated. I will let you know if I find some more information. regards munima > Dear Munima, > > I also ran into the exact same problem just yesterday using the PBE > pseudopotential from the web site. The lattice constant that you quote is > almost identical to the one I obtained. Inspired by your post, I > calculated > the lattice constant for BaS to compare to the result in the paper you > quote and it matches better (almost the same as the experimental value). I > don't know if this is supposed to make us feel better. > > I also thought of generating a new pseudopotential but as far as I know, > the generator cannot include two orbitals of the same l even though they > might be from different shells. Thus we couldn't include 5s and 6s > orbitals > simultaneously. Am I right? >I would also appreciate thoughts on what we > could do or pseudopotentials that have been converted from other codes if > there are any lying around. > > Thank you very much. > > Best, > Hande > > On Fri, 1 Aug 2008, Paolo Giannozzi wrote: > >> >> On Jul 23, 2008, at 7:58 , Munima Bora Sahariah wrote: >> >> > For last couple of days I have been trying to find the equilibrium >> > lattice >> > constant of BaO with GGA (pw91) and has found that my calculated >> > value >> > underestimates the experimental one by 1.3% (GGA = 10.301 a.u., EXP = >> > 10.431 a.u.). Surprizingly, while trying with LDA, I obtained a value >> > which is closer to the experimental one as compared to GGA (LDA = >> > 10.324 >> > a.u.) [...] >> > While doing a search on the web, I found one paper (Phys. Rev. B 71, >> > 085203) where GGA and LDA results for lattice constant of BaO have >> > been >> > listed. In this paper calculations were done in CASTEP. Here the >> > LDA value >> > underestimates the experimental lattice constant while the GGA >> > (pw91) value >> > improves the situation and is closer to the experimental one. >> >> try different pseudopotentials if you can: this might be one of those >> cases >> in which the results are more sensitive than desired to the quality of >> pseudopotentials (in particular of Ba). >> >> Paolo >> --- >> Paolo Giannozzi, Dept of Physics, University of Udine >> via delle Scienze 208, 33100 Udine, Italy >> Phone +39-0432-558216, fax +39-0432-558222 >> >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > -- > Hande Toffoli > Department of Physics > Office 439 > Middle East Technical University > Ankara 06531, Turkey > Tel : +90 312 210 3264 > http://www.physics.metu.edu.tr/~hande > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > --- This email was sent from IIT Guwahati Webmail. If you are not the intended recipient, please contact the sender by email and delete all copies; your cooperation in this regard is appreciated. http://www.iitg.ac.in
[Pw_forum] About band structure.
1.) change the plotting range given in input to your plotting routine 2.) write a 5-10 line fortran_code/bash_script /awk/java/whathever_you_are_familiar_with that makes this trivial task for you and feed the resulting data to pw.x best regards, Stefano Bipul Rakshit wrote: > Hello PWscf users, > I have a question about the band structure. > 1. I have plotted the band structure of ScSb. There i found that in > that post script file it draw the band very near the fermi level > (-12.0:3.0) only. But if I want the bands range say -20:20, what and > where I have to change? > > 2. I have given the K-points as used in Si calculation in examples, in > my ScSb file. It works well. But I am also using SIESTA, where we > mention the k-points as below > > BandLinesScale pi/a > %block BandLines # These are comments > 1 0.000 0.000 0.000 \Gamma # Begin at Gamma > 25 2.000 0.000 0.000 X # 25 points from Gamma to X > 10 2.000 1.000 0.000 W # 10 points from X to W > 15 1.000 1.000 1.000 L # 15 points from W to L > 20 0.000 0.000 0.000 \Gamma # 20 points from L to Gamma > 25 1.500 1.500 1.500 K # 25 points from Gamma to K > %endblock BandLines > > the first column after* %block BandLines* shows the number of points > between the given k-points (like 25 points between Gamma and X). In > this way we dont have to mention all the k-points and we get a smooth > graph. But in pwscf I have to mention all the k-points in order to get > a smooth graph as in the example of Si. > So my question is, is there any way so that we have to mention only > the points at the zone boundary, and rest of the points it will take > automatically? > > -- > Bipul Rakshit > PhD Student, > Barkatullah University, > Bhopal 462026, > MP, India > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
[Pw_forum] About band structure.
Hello PWscf users, I have a question about the band structure. 1. I have plotted the band structure of ScSb. There i found that in that post script file it draw the band very near the fermi level (-12.0:3.0) only. But if I want the bands range say -20:20, what and where I have to change? 2. I have given the K-points as used in Si calculation in examples, in my ScSb file. It works well. But I am also using SIESTA, where we mention the k-points as below BandLinesScale pi/a %block BandLines # These are comments 1 0.000 0.000 0.000 \Gamma # Begin at Gamma 25 2.000 0.000 0.000 X # 25 points from Gamma to X 10 2.000 1.000 0.000 W # 10 points from X to W 15 1.000 1.000 1.000 L # 15 points from W to L 20 0.000 0.000 0.000 \Gamma # 20 points from L to Gamma 25 1.500 1.500 1.500 K # 25 points from Gamma to K %endblock BandLines the first column after* %block BandLines* shows the number of points between the given k-points (like 25 points between Gamma and X). In this way we dont have to mention all the k-points and we get a smooth graph. But in pwscf I have to mention all the k-points in order to get a smooth graph as in the example of Si. So my question is, is there any way so that we have to mention only the points at the zone boundary, and rest of the points it will take automatically? -- Bipul Rakshit PhD Student, Barkatullah University, Bhopal 462026, MP, India -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080807/25da98fd/attachment.htm
[Pw_forum] About band structure.
Hello PWscf users, I have a question about the band structure. 1. I have plotted the band structure of ScSb. There i found that in that post script file it draw the band very near the fermi level (-12.0:3.0) only. But if I want the bands range say -20:20, what and where I have to change? 2. I have given the K-points as used in Si calculation in examples, in my ScSb file. It works well. But I am also using SIESTA, where we mention the k-points as below BandLinesScale pi/a %block BandLines # These are comments 1 0.000 0.000 0.000 \Gamma # Begin at Gamma 25 2.000 0.000 0.000 X # 25 points from Gamma to X 10 2.000 1.000 0.000 W # 10 points from X to W 15 1.000 1.000 1.000 L # 15 points from W to L 20 0.000 0.000 0.000 \Gamma # 20 points from L to Gamma 25 1.500 1.500 1.500 K # 25 points from Gamma to K %endblock BandLines the first column after* %block BandLines* shows the number of points between the given k-points (like 25 points between Gamma and X). In this way we dont have to mention all the k-points and we get a smooth graph. But in pwscf I have to mention all the k-points in order to get a smooth graph as in the example of Si. So my question is, is there any way so that we have to mention only the points at the zone boundary, and rest of the points it will take automatically? -- Bipul Rakshit PhD Student, Barkatullah University, Bhopal 462026, MP, India -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080807/62f43f65/attachment.htm
[Pw_forum] fhi2upf.f90
Dear all
i want to convert the pseudopotential from abinit form to pwscf form. i used
the executable fhi2upf.x. it asked (wavefunction 1,2,3 and 4) label and
occupancy
print '("Wavefunction # ",i1,": label, occupancy > ",$)', i
read (5,*) els(i), oc(i)
nns (i) = 0
lchi(i) = i-1
rcut(i) = 0.0d0
rcutus(i)= 0.0d0
epseu(i) = 0.0d0
i compared with the available UPF format and it should be nl and occupancy but
how to feed it???
with regards
K. Ramesh Kumar
Research scholar
Department of physics
IIT Madras
Chennai-600036
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