[Wien] problem with DOS calculations

[Md. Fhokrul Islam]

Dear Wien2k users,

I am trying to calculate DOS for a surface supercell but I am not sure why 
case.dos1evup file
shows only zeros in the columns for density of states. I have calculated DOS 
many times before
without any problem for bulk system. In my surface calculation I have used MPI 
version of wien2k 
and have only one k-point. I have used the following steps as usual,

x lapw2 -c -qtl -p -up
x lapw2 -c -qtl -p -dn

edited case.int file

x tetra -up
x tetra -dn

I have tried different range of energies in case.int file but couldn't make it 
work. I would appreciate 
if anyone can tell me how to solve this problem or whether there is a problem 
in calculating DOS
for only one k-point.

Thanks,
Fhokrul
  
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[Wien] problem with DOS calculations

[David Tompsett]

Dear Fhokrul,

With only one k-point you should only have a discrete set of energies. 
Therefore I think the DOS would be a set of delta functions. Your energy 
resolution in case.int is unlikely to capture them.

Best,
David.

Md. Fhokrul Islam wrote:
> Dear Wien2k users,
>
> I am trying to calculate DOS for a surface supercell but I am not 
> sure why case.dos1evup file
> shows only zeros in the columns for density of states. I have 
> calculated DOS many times before
> without any problem for bulk system. In my surface calculation I have 
> used MPI version of wien2k
> and have only one k-point. I have used the following steps as usual,
>
> x lapw2 -c -qtl -p -up
> x lapw2 -c -qtl -p -dn
>
> edited case.int file
>
> x tetra -up
> x tetra -dn
>
> I have tried different range of energies in case.int file but couldn't 
> make it work. I would appreciate
> if anyone can tell me how to solve this problem or whether there is a 
> problem in calculating DOS
> for only one k-point.
>
> Thanks,
> Fhokrul
>
> 
> Hotmail: Trusted email with powerful SPAM protection. Sign up now. 
> 
> 
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>   

-- 
David A. Tompsett
Quantum Matter Group
Cavendish Laboratory
J. J. Thomson Avenue
Cambridge CB3 0HE
U.K.
Tel: +44 7907 566351 (mobile)
Fax: +44 1223 768140
http://www-qm.phy.cam.ac.uk/

[Wien] problem with DOS calculations

[Md. Fhokrul Islam]

Hi David,

Thanks for your quick reply. In my calculations I have thousands of 
energies 
(the basis size in my calculations was about 16000) and so I thought if I adjust
dE in case.int then I should be able to capture those energies even if I use 
only
one k-point. For example say at gamma point there are ten energies within 1 eV 
of Fermi level and if I set my window in case.int file within that range, I 
should 
be able to see this number in case.dos file. I have tried different energy 
range 
and dE values but case.dos file in all cases show zeros in the column for total 
DOS. Is my argument right?

Thanks again,
Fhokrul

   

   

> Date: Thu, 25 Feb 2010 13:38:51 +
> From: dat36 at cam.ac.uk
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] problem with DOS calculations
> 
> Dear Fhokrul,
> 
> With only one k-point you should only have a discrete set of energies. 
> Therefore I think the DOS would be a set of delta functions. Your energy 
> resolution in case.int is unlikely to capture them.
> 
> Best,
> David.
> 
> Md. Fhokrul Islam wrote:
> > Dear Wien2k users,
> >
> > I am trying to calculate DOS for a surface supercell but I am not 
> > sure why case.dos1evup file
> > shows only zeros in the columns for density of states. I have 
> > calculated DOS many times before
> > without any problem for bulk system. In my surface calculation I have 
> > used MPI version of wien2k
> > and have only one k-point. I have used the following steps as usual,
> >
> > x lapw2 -c -qtl -p -up
> > x lapw2 -c -qtl -p -dn
> >
> > edited case.int file
> >
> > x tetra -up
> > x tetra -dn
> >
> > I have tried different range of energies in case.int file but couldn't 
> > make it work. I would appreciate
> > if anyone can tell me how to solve this problem or whether there is a 
> > problem in calculating DOS
> > for only one k-point.
> >
> > Thanks,
> > Fhokrul
> >
> > 
> > Hotmail: Trusted email with powerful SPAM protection. Sign up now. 
> > <https://signup.live.com/signup.aspx?id=60969>
> > 
> >
> > ___
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >   
> 
> -- 
> David A. Tompsett
> Quantum Matter Group
> Cavendish Laboratory
> J. J. Thomson Avenue
> Cambridge CB3 0HE
> U.K.
> Tel: +44 7907 566351 (mobile)
> Fax: +44 1223 768140
> http://www-qm.phy.cam.ac.uk/
> 
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
  
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[Wien] problem with DOS calculations

[Laurence Marks]

I believe that as currently structured the utility programs for
analyzing the dos only work for more than one k-point. In principle it
should not be too hard to wade through the code, see where it is
getting confused if there is only one k-point, and change the code
slightly so it will do some reasonable broadening. This would
certainly be useful.

Peter does an amazing job with Wien2k, but he cannot do everything and
still enjoy life (e.g. go skiing). Since Wien2k is somewhat of a
community project, maybe someone would volunteer to do the above

2010/2/25 Md. Fhokrul Islam :
> Hi David,
>
> ??? Thanks for your quick reply. In my calculations I have thousands of
> energies
> (the basis size in my calculations was about 16000) and so I thought if I
> adjust
> dE in case.int then I should be able to capture those energies even if I use
> only
> one k-point. For example say at gamma point there are ten energies within 1
> eV
> of Fermi level and if I set my window in case.int file within that range, I
> should
> be able to see this number in case.dos file. I have tried different energy
> range
> and dE values but case.dos file in all cases show zeros in the column for
> total
> DOS. Is my argument right?
>
> Thanks again,
> Fhokrul
>
>
>
>
>
>> Date: Thu, 25 Feb 2010 13:38:51 +
>> From: dat36 at cam.ac.uk
>> To: wien at zeus.theochem.tuwien.ac.at
>> Subject: Re: [Wien] problem with DOS calculations
>>
>> Dear Fhokrul,
>>
>> With only one k-point you should only have a discrete set of energies.
>> Therefore I think the DOS would be a set of delta functions. Your energy
>> resolution in case.int is unlikely to capture them.
>>
>> Best,
>> David.
>>
>> Md. Fhokrul Islam wrote:
>> > Dear Wien2k users,
>> >
>> > I am trying to calculate DOS for a surface supercell but I am not
>> > sure why case.dos1evup file
>> > shows only zeros in the columns for density of states. I have
>> > calculated DOS many times before
>> > without any problem for bulk system. In my surface calculation I have
>> > used MPI version of wien2k
>> > and have only one k-point. I have used the following steps as usual,
>> >
>> > x lapw2 -c -qtl -p -up
>> > x lapw2 -c -qtl -p -dn
>> >
>> > edited case.int file
>> >
>> > x tetra -up
>> > x tetra -dn
>> >
>> > I have tried different range of energies in case.int file but couldn't
>> > make it work. I would appreciate
>> > if anyone can tell me how to solve this problem or whether there is a
>> > problem in calculating DOS
>> > for only one k-point.
>> >
>> > Thanks,
>> > Fhokrul
>> >
>> > 
>> > Hotmail: Trusted email with powerful SPAM protection. Sign up now.
>> > <https://signup.live.com/signup.aspx?id=60969>
>> > 
>> >
>> > ___
>> > Wien mailing list
>> > Wien at zeus.theochem.tuwien.ac.at
>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> >
>>
>> --
>> David A. Tompsett
>> Quantum Matter Group
>> Cavendish Laboratory
>> J. J. Thomson Avenue
>> Cambridge CB3 0HE
>> U.K.
>> Tel: +44 7907 566351 (mobile)
>> Fax: +44 1223 768140
>> http://www-qm.phy.cam.ac.uk/
>>
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> 
> Your E-mail and More On-the-Go. Get Windows Live Hotmail Free. Sign up now.
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.

[Wien] problem with DOS calculations

[Laurence Marks]

Addendum: you can take the intermediate output, put them into a
spreadsheet such as Excel and plot the dos yourself with some
broadening -- it works but is not so convenient.

On Thu, Feb 25, 2010 at 8:44 AM, Laurence Marks
 wrote:
> I believe that as currently structured the utility programs for
> analyzing the dos only work for more than one k-point. In principle it
> should not be too hard to wade through the code, see where it is
> getting confused if there is only one k-point, and change the code
> slightly so it will do some reasonable broadening. This would
> certainly be useful.
>
> Peter does an amazing job with Wien2k, but he cannot do everything and
> still enjoy life (e.g. go skiing). Since Wien2k is somewhat of a
> community project, maybe someone would volunteer to do the above
>
> 2010/2/25 Md. Fhokrul Islam :
>> Hi David,
>>
>> ??? Thanks for your quick reply. In my calculations I have thousands of
>> energies
>> (the basis size in my calculations was about 16000) and so I thought if I
>> adjust
>> dE in case.int then I should be able to capture those energies even if I use
>> only
>> one k-point. For example say at gamma point there are ten energies within 1
>> eV
>> of Fermi level and if I set my window in case.int file within that range, I
>> should
>> be able to see this number in case.dos file. I have tried different energy
>> range
>> and dE values but case.dos file in all cases show zeros in the column for
>> total
>> DOS. Is my argument right?
>>
>> Thanks again,
>> Fhokrul
>>
>>
>>
>>
>>
>>> Date: Thu, 25 Feb 2010 13:38:51 +
>>> From: dat36 at cam.ac.uk
>>> To: wien at zeus.theochem.tuwien.ac.at
>>> Subject: Re: [Wien] problem with DOS calculations
>>>
>>> Dear Fhokrul,
>>>
>>> With only one k-point you should only have a discrete set of energies.
>>> Therefore I think the DOS would be a set of delta functions. Your energy
>>> resolution in case.int is unlikely to capture them.
>>>
>>> Best,
>>> David.
>>>
>>> Md. Fhokrul Islam wrote:
>>> > Dear Wien2k users,
>>> >
>>> > I am trying to calculate DOS for a surface supercell but I am not
>>> > sure why case.dos1evup file
>>> > shows only zeros in the columns for density of states. I have
>>> > calculated DOS many times before
>>> > without any problem for bulk system. In my surface calculation I have
>>> > used MPI version of wien2k
>>> > and have only one k-point. I have used the following steps as usual,
>>> >
>>> > x lapw2 -c -qtl -p -up
>>> > x lapw2 -c -qtl -p -dn
>>> >
>>> > edited case.int file
>>> >
>>> > x tetra -up
>>> > x tetra -dn
>>> >
>>> > I have tried different range of energies in case.int file but couldn't
>>> > make it work. I would appreciate
>>> > if anyone can tell me how to solve this problem or whether there is a
>>> > problem in calculating DOS
>>> > for only one k-point.
>>> >
>>> > Thanks,
>>> > Fhokrul
>>> >
>>> > 
>>> > Hotmail: Trusted email with powerful SPAM protection. Sign up now.
>>> > <https://signup.live.com/signup.aspx?id=60969>
>>> > 
>>> >
>>> > ___
>>> > Wien mailing list
>>> > Wien at zeus.theochem.tuwien.ac.at
>>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> >
>>>
>>> --
>>> David A. Tompsett
>>> Quantum Matter Group
>>> Cavendish Laboratory
>>> J. J. Thomson Avenue
>>> Cambridge CB3 0HE
>>> U.K.
>>> Tel: +44 7907 566351 (mobile)
>>> Fax: +44 1223 768140
>>> http://www-qm.phy.cam.ac.uk/
>>>
>>> ___
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>> 
>> Your E-mail and More On-the-Go. Get Windows Live Hotmail Free. Sign up now.
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listi

[Wien] problem with DOS calculations

[Md. Fhokrul Islam]

Hi Marks,

 Thanks for the suggestion. As usual your comments are very useful. I 
noticed
wien2k creates a file case.outputtup when I run x tetra -up. This file does 
contain
DOS information (slightly different format than usual case.dos1up) but I should 
be
able to extract that by using simple script.

Best,
Fhokrul


> Date: Thu, 25 Feb 2010 08:45:56 -0600
> From: L-marks at northwestern.edu
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] problem with DOS calculations
> 
> Addendum: you can take the intermediate output, put them into a
> spreadsheet such as Excel and plot the dos yourself with some
> broadening -- it works but is not so convenient.
> 
> On Thu, Feb 25, 2010 at 8:44 AM, Laurence Marks
>  wrote:
> > I believe that as currently structured the utility programs for
> > analyzing the dos only work for more than one k-point. In principle it
> > should not be too hard to wade through the code, see where it is
> > getting confused if there is only one k-point, and change the code
> > slightly so it will do some reasonable broadening. This would
> > certainly be useful.
> >
> > Peter does an amazing job with Wien2k, but he cannot do everything and
> > still enjoy life (e.g. go skiing). Since Wien2k is somewhat of a
> > community project, maybe someone would volunteer to do the above
> >
> > 2010/2/25 Md. Fhokrul Islam :
> >> Hi David,
> >>
> >> Thanks for your quick reply. In my calculations I have thousands of
> >> energies
> >> (the basis size in my calculations was about 16000) and so I thought if I
> >> adjust
> >> dE in case.int then I should be able to capture those energies even if I 
> >> use
> >> only
> >> one k-point. For example say at gamma point there are ten energies within 1
> >> eV
> >> of Fermi level and if I set my window in case.int file within that range, I
> >> should
> >> be able to see this number in case.dos file. I have tried different energy
> >> range
> >> and dE values but case.dos file in all cases show zeros in the column for
> >> total
> >> DOS. Is my argument right?
> >>
> >> Thanks again,
> >> Fhokrul
> >>
> >>
> >>
> >>
> >>
> >>> Date: Thu, 25 Feb 2010 13:38:51 +
> >>> From: dat36 at cam.ac.uk
> >>> To: wien at zeus.theochem.tuwien.ac.at
> >>> Subject: Re: [Wien] problem with DOS calculations
> >>>
> >>> Dear Fhokrul,
> >>>
> >>> With only one k-point you should only have a discrete set of energies.
> >>> Therefore I think the DOS would be a set of delta functions. Your energy
> >>> resolution in case.int is unlikely to capture them.
> >>>
> >>> Best,
> >>> David.
> >>>
> >>> Md. Fhokrul Islam wrote:
> >>> > Dear Wien2k users,
> >>> >
> >>> > I am trying to calculate DOS for a surface supercell but I am not
> >>> > sure why case.dos1evup file
> >>> > shows only zeros in the columns for density of states. I have
> >>> > calculated DOS many times before
> >>> > without any problem for bulk system. In my surface calculation I have
> >>> > used MPI version of wien2k
> >>> > and have only one k-point. I have used the following steps as usual,
> >>> >
> >>> > x lapw2 -c -qtl -p -up
> >>> > x lapw2 -c -qtl -p -dn
> >>> >
> >>> > edited case.int file
> >>> >
> >>> > x tetra -up
> >>> > x tetra -dn
> >>> >
> >>> > I have tried different range of energies in case.int file but couldn't
> >>> > make it work. I would appreciate
> >>> > if anyone can tell me how to solve this problem or whether there is a
> >>> > problem in calculating DOS
> >>> > for only one k-point.
> >>> >
> >>> > Thanks,
> >>> > Fhokrul
> >>> >
> >>> > 
> >>> > Hotmail: Trusted email with powerful SPAM protection. Sign up now.
> >>> > <https://signup.live.com/signup.aspx?id=60969>
> >>> > 
> >>> >
> >>> > ___
> >>> > Wien mailing list
> >>> > Wien a

[Wien] problem with DOS calculations

[Stefaan Cottenier]

> Addendum: you can take the intermediate output, put them into a
> spreadsheet such as Excel and plot the dos yourself with some
> broadening -- it works but is not so convenient.

Two comments on this:

1) you can specify a broadening in case.int (see Sec. 8.1.3 of the UG)

2) there is a very robust integration of the DOS plotted in 
case.outputt. Even if the energy step is too large to see a spike, it 
will appear clearly as a sudden jump of the integrated value.

Stefaan

[Wien] problem with DOS calculations

[Laurence Marks]

Does it work for 1 k-point?

On Thu, Feb 25, 2010 at 10:28 AM, Stefaan Cottenier
 wrote:
>
>> Addendum: you can take the intermediate output, put them into a
>> spreadsheet such as Excel and plot the dos yourself with some
>> broadening -- it works but is not so convenient.
>
> Two comments on this:
>
> 1) you can specify a broadening in case.int (see Sec. 8.1.3 of the UG)
>
> 2) there is a very robust integration of the DOS plotted in case.outputt.
> Even if the energy step is too large to see a spike, it will appear clearly
> as a sudden jump of the integrated value.
>
> Stefaan
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.

[Wien] problem with DOS calculations

[Peter Blaha]

I guess we had these questions before.

The TETRAHEDRON method calculates the DOS band by band.
With one k-point a "band" consists only of ONE energy and thus would give a
delta function.  In other words: even if your eigenvalues are at 0.09 (band 
1) and 0.11
(band 2), the DOS from tetra at 0.1 is exactly zero (while the integrated 
DOS (see Stefaans comment)
will increase by 2 electrons for the energies 0.099 and 0.100.

For one k-point, one needs a "histogramm method", i.e. you should specify an 
energy mesh (eg. 0.005 Ry),
then take case.energy (or case.qtl) and then simply "count" the eigenvalues in 
each interval (remember,
the DOS is the number of states/energy intervall). Finally you may smoothen the 
curve and put some
gauss broadening on it.


Stefaan Cottenier schrieb:
> 
>> Addendum: you can take the intermediate output, put them into a
>> spreadsheet such as Excel and plot the dos yourself with some
>> broadening -- it works but is not so convenient.
> 
> Two comments on this:
> 
> 1) you can specify a broadening in case.int (see Sec. 8.1.3 of the UG)
> 
> 2) there is a very robust integration of the DOS plotted in 
> case.outputt. Even if the energy step is too large to see a spike, it 
> will appear clearly as a sudden jump of the integrated value.
> 
> Stefaan
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-

[Wien] problem with DOS calculations

[Md. Fhokrul Islam]

Dear Dr Blaha and Dr Cottenier,

 Thanks for your suggestions. I think I have enough information to get the
job done.


Fhokrul


> Date: Thu, 25 Feb 2010 17:44:14 +0100
> From: pblaha at theochem.tuwien.ac.at
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] problem with DOS calculations
> 
> I guess we had these questions before.
> 
> The TETRAHEDRON method calculates the DOS band by band.
> With one k-point a "band" consists only of ONE energy and thus would give a
> delta function.  In other words: even if your eigenvalues are at 0.09 
> (band 1) and 0.11
> (band 2), the DOS from tetra at 0.1 is exactly zero (while the integrated 
> DOS (see Stefaans comment)
> will increase by 2 electrons for the energies 0.099 and 0.100.
> 
> For one k-point, one needs a "histogramm method", i.e. you should specify an 
> energy mesh (eg. 0.005 Ry),
> then take case.energy (or case.qtl) and then simply "count" the eigenvalues 
> in each interval (remember,
> the DOS is the number of states/energy intervall). Finally you may smoothen 
> the curve and put some
> gauss broadening on it.
> 
> 
> Stefaan Cottenier schrieb:
> > 
> >> Addendum: you can take the intermediate output, put them into a
> >> spreadsheet such as Excel and plot the dos yourself with some
> >> broadening -- it works but is not so convenient.
> > 
> > Two comments on this:
> > 
> > 1) you can specify a broadening in case.int (see Sec. 8.1.3 of the UG)
> > 
> > 2) there is a very robust integration of the DOS plotted in 
> > case.outputt. Even if the energy step is too large to see a spike, it 
> > will appear clearly as a sudden jump of the integrated value.
> > 
> > Stefaan
> > ___
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
> -- 
> -
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
> -
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
  
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