Re: [Wien] Chemical potental

[Víctor Luaña Cabal]

On Fri, Jan 30, 2015 at 05:50:58PM +, Mohammed Abujafar wrote:
> Dear Wien2k users and developers,Hi,How can I calculate the chemical
> potential using WIEN2k code?Any help will be appreciated.With best
> regardsMohammed

Mohammed,

The chemical potential has MANY definitions so is kind of
ambiguous.

For your purpose the chem pot is the Gibbs function per mol, g=G/n.
This equation is your objective:

   G(N,p,T) = U(N,V,E) - pV + TS

where U is the internal energy, for our purpose equivalent to the
quantum mechanical energy of your crystal (computed wwith wien2k),
p is the pressure (a parameter in this description), T the absolute
temperature (also a parameter).

The pV is easy theoretically: the pressure is a parameter and the volume,
V, should be known for you to do a calculation. If you have problems with
that part learn some crystallography.

The TS is more complex. I will describe here a bit of the 0K quasiharmonic
model. To learn a bit more you can read the extraordinary article of my
late academic son: Miguel Álvarez Blanco:

   [1] MAB et al, Comput Phys Commun 158 (2004) 57

There you will know of a free code (GIBBS) to use this model.
The GIBBS code has a second version, more stable in the mathematical
analysis of data. Unfortunatelly Miguel was not ready at that moment
to publish the GIBBS2 code:

   [2] AOR and VLC, Comput Phys Commun 182 (2011) 1708
   [3] AOR and VLC, Comput Phys Commun 182 (2011) 2232

If you are interested in the big idea read carefully [1]. [2] is
devoted to the mathematical treatment of data, and [3] describes how
to use  wien2k to do this kind of analysis. Unfortunatelly we no longer
have acess to wien2k, so maybe its current output will need a bit of
work from your part ;-)

Regards,
Dr. Víctor Luaña
--
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 |  |'`'`|  | que lo malo, porque la mediocridad no es un grado, es una
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===(((==)))==+=
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Re: [Wien] Chemical potental

[tran]

If you are referring to this chemical potential:
http://en.wikipedia.org/wiki/Fermi_level
then you can find it in case.scf (grep for :FER).

On Fri, 30 Jan 2015, Mohammed Abujafar wrote:


Dear Wien2k users and developers,
Hi,
How can I calculate the chemical potential using WIEN2k code?Any help will be 
appreciated.
With best regards
Mohammed



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[Wien] Chemical potental

[Mohammed Abujafar]

Dear Wien2k users and developers,Hi,How can I calculate the chemical potential 
using WIEN2k code?Any help will be appreciated.With best regardsMohammed
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Re: [Wien] (no subject)

[Dr. K. C. Bhamu]

Thank you very much Prof Blaha and Prof Khuong.

regards
Bhamu



On Thu, Jan 29, 2015 at 9:56 PM, Peter Blaha 
wrote:

> An optical band gap is usually a direct band gap (You can't change the
> momentum of the electron by photons, only if they are coupled to phonons
> too).
>
> The "experimental" gap can be both, the fundamental (maybe indirect) or
> the optical gap, this depends if the "experimental gap" was measured
> optically or by photoemission/inverse PE.
>
>
> On 01/29/2015 02:11 PM, Dr. K. C. Bhamu wrote:
>
>> Dear Wien2k User
>> I am still waiting for my question.
>>
>> The question is that "If a compound shows two band gaps, direct and
>> indirect then which one should be compared with optical/experimental
>> band gap?"
>>
>> regards
>>
>> *Bhamu*
>> **
>>
>> On Fri, Jan 9, 2015 at 10:56 AM, Dr. K. C. Bhamu > > wrote:
>>
>> Dear Wien2k Users
>>
>> Optical band gap of a ternary compound is 3.5eV and by theoretical
>> calculations its showing two band gaps direct and indirect around
>> 2.1 and 3.2 eV, respectively.
>>
>> Which band gap I should use to compare with optical value?
>>
>>
>> regards
>>
>> Bhamu
>>
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>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.
>> at/index.html
>>
>>
>>
>>
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>>
>>
> --
>
>   P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] parallelisation problem in optic

[Pavel Ondračka]

Dear prof. Blaha,

thank you very much, the "x lapw1 -p -d" command was just the thing I
was looking for, it now works like a charm.

Best regards
Pavel Ondračka

Peter Blaha píše v Pá 30. 01. 2015 v 11:23 +0100:
> You have first to understand how parallelization works in wien2k:
> 
> The file   .machines   (which should be generated automatically by a 
> script which you submit to the queuing system) is used by the "lapw1" 
> step to get the parallelization. At the same time, lapw1 produces a 
> .processes file, which is used in other steps (like lapw2, optic,...)
> 
> When you want to regenerate this .processes file for a different set of 
> processors, you can use:
> 
> x lapw1 -p -d
> 
> which will create .processes from the new .machines file.
> 
> In your case, note, however, that for the optic step you need the same 
> number of k-parallel jobs, so could use a .machines of
> 1:node1
> 
> 
> The command to "regenerate" a new parallelization
> 1:node1
> 1:node1
> 1:node1
> 1:node1
> 
> and you would use only ONE of your nodes.
> Am 30.01.2015 um 10:31 schrieb Pavel Ondračka:
> > Dear Wien2k mailing list,
> >
> > I'm calculating optical properties on some large systems and I'm using a
> > combination of k-point and mpi parallelisation. After converging the
> > calculations would like to run optics with different .machines file.
> >
> > Motivation behind this is for example if I run calculation with 4
> > kpoints on 4 nodes with 4 cores each node, e.g. something like this:
> >
> > 1:node1:4
> > 1:node2:4
> > 1:node3:4
> > 1:node4:4
> >
> > then for optics (which to my knowledge can't be parallelized on mpi or
> > MKL level, right?) I use only 1 core on each node thus wasting CPU-hours
> > of my allocation (I can only allocate a full node). In the optimal case
> > I would supply a new .machines file and calculate optics just on 1 node
> >
> > 1:node1
> > 1:node1
> > 1:node1
> > 1:node1
> >
> > however optic -p command doesn't regenerate the .machine1...x files.
> >
> > This is also a problem if I want to do just
> >
> > x lapw2 -p -fermi
> > x optics -p
> >
> > in already converged case. This is because I'm generating my .machines
> > files based on current node allocation, however neither "x lapw2 -p" nor
> > "x optics -p" refresh .machine1...x files and hence I need to rerun "x
> > lapw1 -p" again, just to get the right .machine1...x files, which is a
> > huge waste of CPU time.
> >
> > One solution is of course to generate my own .machine1...x on the fly
> > with some script, but this is a nuisance and error prone.
> >
> > Is it possible to force x script to just generate right .machine1...x
> > files and do nothing else?
> >
> > The optimal way would be a switch, something like
> >
> > x -genmachines
> >
> > so that I can just continue with:
> >
> > x lapw2 -p -fermi
> > x optic -p
> >
> > Any ideas?
> >
> > Best regards
> > Pavel Ondračka
> >
> > ___
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> > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >
> 



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Re: [Wien] parallelisation problem in optic

[Peter Blaha]

You have first to understand how parallelization works in wien2k:

The file   .machines   (which should be generated automatically by a 
script which you submit to the queuing system) is used by the "lapw1" 
step to get the parallelization. At the same time, lapw1 produces a 
.processes file, which is used in other steps (like lapw2, optic,...)


When you want to regenerate this .processes file for a different set of 
processors, you can use:


x lapw1 -p -d

which will create .processes from the new .machines file.

In your case, note, however, that for the optic step you need the same 
number of k-parallel jobs, so could use a .machines of

1:node1


The command to "regenerate" a new parallelization
1:node1
1:node1
1:node1
1:node1

and you would use only ONE of your nodes.
Am 30.01.2015 um 10:31 schrieb Pavel Ondračka:

Dear Wien2k mailing list,

I'm calculating optical properties on some large systems and I'm using a
combination of k-point and mpi parallelisation. After converging the
calculations would like to run optics with different .machines file.

Motivation behind this is for example if I run calculation with 4
kpoints on 4 nodes with 4 cores each node, e.g. something like this:

1:node1:4
1:node2:4
1:node3:4
1:node4:4

then for optics (which to my knowledge can't be parallelized on mpi or
MKL level, right?) I use only 1 core on each node thus wasting CPU-hours
of my allocation (I can only allocate a full node). In the optimal case
I would supply a new .machines file and calculate optics just on 1 node

1:node1
1:node1
1:node1
1:node1

however optic -p command doesn't regenerate the .machine1...x files.

This is also a problem if I want to do just

x lapw2 -p -fermi
x optics -p

in already converged case. This is because I'm generating my .machines
files based on current node allocation, however neither "x lapw2 -p" nor
"x optics -p" refresh .machine1...x files and hence I need to rerun "x
lapw1 -p" again, just to get the right .machine1...x files, which is a
huge waste of CPU time.

One solution is of course to generate my own .machine1...x on the fly
with some script, but this is a nuisance and error prone.

Is it possible to force x script to just generate right .machine1...x
files and do nothing else?

The optimal way would be a switch, something like

x -genmachines

so that I can just continue with:

x lapw2 -p -fermi
x optic -p

Any ideas?

Best regards
Pavel Ondračka

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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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[Wien] parallelisation problem in optic

[Pavel Ondračka]

Dear Wien2k mailing list,

I'm calculating optical properties on some large systems and I'm using a
combination of k-point and mpi parallelisation. After converging the
calculations would like to run optics with different .machines file.

Motivation behind this is for example if I run calculation with 4
kpoints on 4 nodes with 4 cores each node, e.g. something like this:

1:node1:4
1:node2:4
1:node3:4
1:node4:4

then for optics (which to my knowledge can't be parallelized on mpi or
MKL level, right?) I use only 1 core on each node thus wasting CPU-hours
of my allocation (I can only allocate a full node). In the optimal case
I would supply a new .machines file and calculate optics just on 1 node

1:node1
1:node1
1:node1
1:node1

however optic -p command doesn't regenerate the .machine1...x files.

This is also a problem if I want to do just

x lapw2 -p -fermi
x optics -p 

in already converged case. This is because I'm generating my .machines
files based on current node allocation, however neither "x lapw2 -p" nor
"x optics -p" refresh .machine1...x files and hence I need to rerun "x
lapw1 -p" again, just to get the right .machine1...x files, which is a
huge waste of CPU time.

One solution is of course to generate my own .machine1...x on the fly
with some script, but this is a nuisance and error prone.

Is it possible to force x script to just generate right .machine1...x
files and do nothing else?

The optimal way would be a switch, something like 

x -genmachines

so that I can just continue with:

x lapw2 -p -fermi
x optic -p

Any ideas?

Best regards
Pavel Ondračka

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