Re: [Wien] MBJ fails to produce gap unto 0.6 for VO2 M1 phase

[Wasim Raja Mondal]

Thank you Xavier for your comment. I will take a more close look.

On Wed, May 13, 2020 at 1:47 AM Xavier Rocquefelte <
xavier.rocquefe...@univ-rennes1.fr> wrote:

> Just one comment about this paper. They compare total energies obtained
> from mBJLDA.
>
> However, mBJ is not self-consistent with respect to the total energy. mBJ
> is a semilocal potential.
>
> Thus Tables I and II contain errors.
>
> Best wishes
>
> Xavier
> Le 13/05/2020 à 05:59, Wasim Raja Mondal a écrit :
>
> Dear All,
> Sorry for my email. MBJ works for this material also.
> Please see the reference if anybody interested: PHYSICAL REVIEW B 86,
> 075149 (2012)
>
> Thanks
> Wasim
>
> On Tue, May 12, 2020 at 2:02 AM Xavier Rocquefelte <
> xavier.rocquefe...@univ-rennes1.fr> wrote:
>
>> Dear Wasim,
>>
>> In VO2, vanadium is 4+ and thus we expect one electron in V(3d) states,
>> thus a gap based on d-d transitions.
>>
>> MBJ alone is not expected to open the gap. You will need to put a Hubbard
>> term at least.
>>
>> I recommend you to read the following article which deals with DFT+DMFT
>> and M1 phase of VO2.
>> Phys. Rev. Lett. *117*, 056402 (2016)
>>
>> Best regards
>>
>> Xavier
>> Le 12/05/2020 à 03:09, Wasim Raja Mondal a écrit :
>>
>> Dear Experts,
>>  I am doing some calculations for VO2 M1 phase. To
>> get the correct band gap value, I applied MBJ. But, I am getting zero gap.
>> To get the gap, I increased the c value. with such large c value, there is
>> no sign of convergence of my calculation.
>>
>> I appreciate if experts have any comments and suggestions.
>>
>> Regards
>> Wasim
>>
>> ___
>> Wien mailing 
>> listw...@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:  
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>> --
>> 
>> Institut des Sciences Chimiques de Rennes (ISCR)
>> Univ Rennes - CNRS - UMR6226, 
>> Francehttps://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier
>> 
>> ICAMM2019 : VASP Workshop and International Materials Modelling Conf
>> June 26-July 3 2019, Rennes Franceicamm2019.sciencesconf.org  : Registration 
>> opening soon, see you there!
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
> ___
> Wien mailing 
> listw...@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
> --
> 
> Institut des Sciences Chimiques de Rennes (ISCR)
> Univ Rennes - CNRS - UMR6226, 
> Francehttps://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier
> 
> ICAMM2019 : VASP Workshop and International Materials Modelling Conf
> June 26-July 3 2019, Rennes Franceicamm2019.sciencesconf.org  : Registration 
> opening soon, see you there!
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] MBJ fails to produce gap unto 0.6 for VO2 M1 phase

[Wasim Raja Mondal]

Dear All,
Sorry for my email. MBJ works for this material also.
Please see the reference if anybody interested: PHYSICAL REVIEW B 86,
075149 (2012)

Thanks
Wasim

On Tue, May 12, 2020 at 2:02 AM Xavier Rocquefelte <
xavier.rocquefe...@univ-rennes1.fr> wrote:

> Dear Wasim,
>
> In VO2, vanadium is 4+ and thus we expect one electron in V(3d) states,
> thus a gap based on d-d transitions.
>
> MBJ alone is not expected to open the gap. You will need to put a Hubbard
> term at least.
>
> I recommend you to read the following article which deals with DFT+DMFT
> and M1 phase of VO2.
> Phys. Rev. Lett. *117*, 056402 (2016)
>
> Best regards
>
> Xavier
> Le 12/05/2020 à 03:09, Wasim Raja Mondal a écrit :
>
> Dear Experts,
>  I am doing some calculations for VO2 M1 phase. To get
> the correct band gap value, I applied MBJ. But, I am getting zero gap. To
> get the gap, I increased the c value. with such large c value, there is no
> sign of convergence of my calculation.
>
> I appreciate if experts have any comments and suggestions.
>
> Regards
> Wasim
>
> ___
> Wien mailing 
> listw...@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
> --
> 
> Institut des Sciences Chimiques de Rennes (ISCR)
> Univ Rennes - CNRS - UMR6226, 
> Francehttps://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier
> 
> ICAMM2019 : VASP Workshop and International Materials Modelling Conf
> June 26-July 3 2019, Rennes Franceicamm2019.sciencesconf.org  : Registration 
> opening soon, see you there!
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] MBJ fails to produce gap unto 0.6 for VO2 M1 phase

[Wasim Raja Mondal]

Dear Experts,
 I am doing some calculations for VO2 M1 phase. To get
the correct band gap value, I applied MBJ. But, I am getting zero gap. To
get the gap, I increased the c value. with such large c value, there is no
sign of convergence of my calculation.

I appreciate if experts have any comments and suggestions.

Regards
Wasim
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] how to define new z and x axis in case.qtl file by visualizing structure

[Wasim Raja Mondal]

Dear All,
 If there is anybody who has experience in calculation of V2O3
corundum structure high temperature phase, please respond. It will be great
help.

Regards
Wasim

On Sun, Apr 12, 2020 at 5:33 AM Gavin Abo  wrote:

> Wasim,
>
> I'm not sure how those atomic position points fit into your original
> coordinate system.  You may need to know that to determine what you are
> looking for.
>
> I could be wrong, but I have attached a pdf file that I made that I
> currently believe shows how the qtl program uses the new x axis and z axis
> that you provide it.
>
> Kind Regards,
>
> Gavin
> On 4/11/2020 6:44 PM, Wasim Raja Mondal wrote:
>
>Just for an example,
>
>
>3  V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z
>
>8  O4  O  0.55347  0.75000  1.05347
>
>
> If I take the difference from the above data as
>
>
>
>   0.41   0.31 0.20
>
>
> I have to construct miller indices h,k,l out of it like
>
>
>
>   1/0.41 1/0.31 1/0.20
>
>
> and take the multiplied factor so that they become integer (usual
> procedure to construct h,k,l).
>
>
> This can be for example as z axis. I have to define x axis such that this
> x will be orthogonal to z.
>
>
>
>
>
>
>
>
>
>
>
>
> On Sat, Apr 11, 2020 at 8:26 PM Wasim Raja Mondal 
> wrote:
>
>> Thanks Gavin. So, this h,k,l are miller indices, right? If I want to take
>> the vector difference of these certisian coordinate, I have to construct
>> miller indices out of this vector component, to give input in case.qtl as
>> new z axis like 1 0 0.
>>
>> I got your point of orthogonal.
>>
>>
>> On Fri, Apr 10, 2020 at 4:48 AM Gavin Abo  wrote:
>>
>>> Wasim,
>>>
>>> If you are asking in general how to put h,k,l values for a new z and x
>>> axis into case.inq.  The locrot has to be set to 2.  Then, you should
>>> be able to specify the new x and z values.
>>>
>>> As an example, do it incorrectly by specifying a non-orthogonal z and x
>>> with h,k,l of 0.5,1,0 and 1,0,0, respectively:
>>>
>>> username@computername:~/wiendata/TiC$ cat TiC.inq
>>> -9.0   3.0   Emin  Emax
>>>2 number of atoms
>>>1  6 0  2   iatom,qsplit,symmetrize,locrot
>>> 1 2 nL, l-values
>>> 0.5 1 0   new z axis
>>> 1 0 0   new x axis
>>>2  -2 0  0   iatom,qsplit,symmetrize,locrot
>>> 1 0 nL, l-values
>>>
>>> When you do that, you should get an error that they are non-orthogonal:
>>>
>>> username@computername:~/wiendata/TiC$ x qtl
>>> STOP x,z vectors not orthogonal
>>> 0.0u 0.0s 0:00.00 0.0% 0+0k 0+32io 0pf+0w
>>>
>>> Now, do it correctly by specifying an orthogonal z and x with h,k,l of
>>> 0,1,0 and 1,0,0, respectively:
>>>
>>> username@computername:~/wiendata/TiC$ gedit TiC.inq
>>> username@computername:~/wiendata/TiC$ cat TiC.inq
>>> -9.0   3.0   Emin  Emax
>>>2 number of atoms
>>>1  6 0  2   iatom,qsplit,symmetrize,locrot
>>> 1 2 nL, l-values
>>> 0 1 0   new z axis
>>> 1 0 0   new x axis
>>>2  -2 0  0   iatom,qsplit,symmetrize,locrot
>>> 1 0 nL, l-values
>>> username@computername:~/wiendata/TiC$ x qtl
>>> STOP  QTL END
>>> 0.2u 0.0s 0:00.32 100.0% 0+0k 0+648io 0pf+0w
>>>
>>> You can see the z and x values are being picked up correctly as they
>>> appear in the case.outputq file:
>>>
>>> username@computername:~/wiendata/TiC$ grep New *.outputq
>>>  New z axis ||0.   1.   0.
>>>  New x axis ||1.   0.   0.
>>>   New local rotation matrix in global orthogonal system
>>>
>>> I don't know what h,k,l values for z and x need to be in your particular
>>> calculation, but hopefully the above helps if your question below is asking
>>> how the new x and z axis values, when you have them, need to be put into
>>> the case.inq file similar to the above.
>>>
>>> Kind Regards,
>>>
>>> Gavin
>>> On 4/9/2020 6:51 PM, Wasim Raja Mondal wrote:
>>>
>>> I am not able to figure out how to give h,k,l values to define x and z
>>> axis.
>>>
>>>
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] LDA vs GGA

[Wasim Raja Mondal]

You can use mbj and hybrid functional. It is straight forward to include
spin-orbit in such calculations.

Of course, DMFT will be the best solution. For that, you can use packages
like TRIQS, Kerstn's full LDA+DMFT code is available in his website.

https://triqs.github.io/triqs/latest/

http://hauleweb.rutgers.edu/tutorials/

On Fri, Apr 10, 2020 at 5:46 AM Xavier Rocquefelte <
xavier.rocquefe...@univ-rennes1.fr> wrote:

> For such a system DFT is not sufficient. You must use DMFT.
>
> In addition, you should include spin-orbit coupling.
>
> It is thus a very difficult situation because DMFT+SOC is not trivial at
> all.
>
> Cheers
>
> Xavier
>
>
> Le 10/04/2020 à 11:39, Amit Chauhan ph17d008 a écrit :
>
> Dear All:
>
> I am working on a strongly spin-orbital coupled d^5 system, SrIrO3
> (orthorhombic). It's a Dirac semimetal with weakly correlated (U=0.3-0.4
> eV) non-magnetic ground state. With GGA+U, for U=1eV, the system is showing
> a magnetic metal phase but with LDA it is showing complely non-magnetic
> state. I also checked for U=2 eV, but still GGA gave a magnetic solution
> but LDA remains non-magnetic. I have also used a very fine k-mesh
> (16x16x12) but still LDA remains non-magnetic. I also checked it with PAW
> pseudopotential method as implemented in VASP, for both GGA and LDA, and
> results were consistent with the full potential GGA. Why full potential LDA
> is not showing the magnetic state??. I have properly checked the inorb and
> indmc files and the parameters are fine.
>
> Regards,
>
> Amit Chauhan
> Research Scholar
> IIT Madras
>
>
> ___
> Wien mailing 
> listw...@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
> --
> 
> Institut des Sciences Chimiques de Rennes (ISCR)
> Univ Rennes - CNRS - UMR6226, 
> Francehttps://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier
> 
> ICAMM2019 : VASP Workshop and International Materials Modelling Conf
> June 26-July 3 2019, Rennes Franceicamm2019.sciencesconf.org  : Registration 
> opening soon, see you there!
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] how to define new z and x axis in case.qtl file by visualizing structure

[Wasim Raja Mondal]

I am not able to figure out how to give h,k,l values to define x and z axis.

On Thu, Apr 9, 2020 at 8:39 PM Wasim Raja Mondal 
wrote:

> Dear Prof. Blaha,
>  Thank you for pointing it out. Do you have any
> guess value for putting h,k,l value in case.qtl file to define new x and z
> axis for V2O3 corundum structure?
>
> Regards
> Wasim
>
> On Thu, Apr 9, 2020 at 2:13 AM Peter Blaha 
> wrote:
>
>> But in that case you will NOT get the splitting given in that paper, but
>> an approximate eg/t2g splitting.
>> The a1g (d-z2) orbital in V2O3 does NOT point towards an oxygen, but in
>> between 3 oxygens.
>>
>> Am 09.04.2020 um 03:48 schrieb Wasim Raja Mondal:
>> > Dear All,
>> >   Anybody have defined x and z axis such that d orbital
>> come
>> > close to oxygen lob. How can I do that after observing polyhedral
>> > data. For example, I am giving an example of V atom surrounded by
>> oxygen
>> > polyhedral
>> >
>> > Bond: l(V3-O4) =  2.11146(0) Å
>> >
>> > 3  V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z
>> >
>> > 8  O4  O  0.55347  0.75000  1.05347 ( 0, 0, 1)+ x, y, z
>> >
>> >
>> >
>> >
>> > Bond: l(V3-O1) =  2.11146(0) Å
>> >
>> > 3  V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z
>> >
>> > 5  O1  O -0.05347  0.75000  0.75000 (-1, 0, 0)+ x, y, z
>> >
>> >
>> >
>> > Bond: l(V3-O2) =  2.01618(0) Å
>> >
>> > 3  V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z
>> >
>> > 6  O2  O  0.44653  0.25000  0.94653 ( 0, 0, 0)+ x, y, z
>> >
>> >
>> >
>> > Bond: l(V3-O5) =  2.01617(0) Å
>> >
>> > 3  V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z
>> >
>> > 9  O5  O  0.05347  0.25000  1.25000 ( 0, 0, 1)+ x, y, z
>> >
>> >
>> >
>> > Bond: l(V3-O6) =  2.11146(0) Å
>> >
>> > 3  V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z
>> >
>> >10  O6  O  0.25000  0.75000  0.44653 ( 0, 0, 0)+ x, y, z
>> >
>> >
>> >
>> > Thanks
>> >
>> > Wasim
>> >
>> >
>> >
>> > ___
>> > Wien mailing list
>> > Wien@zeus.theochem.tuwien.ac.at
>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> > SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>> >
>>
>> --
>> Peter Blaha
>> Inst.Materials Chemistry
>> TU Vienna
>> Getreidemarkt 9
>> A-1060 Vienna
>> Austria
>> +43-1-5880115671
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] how to define new z and x axis in case.qtl file by visualizing structure

[Wasim Raja Mondal]

Dear Prof. Blaha,
 Thank you for pointing it out. Do you have any
guess value for putting h,k,l value in case.qtl file to define new x and z
axis for V2O3 corundum structure?

Regards
Wasim

On Thu, Apr 9, 2020 at 2:13 AM Peter Blaha 
wrote:

> But in that case you will NOT get the splitting given in that paper, but
> an approximate eg/t2g splitting.
> The a1g (d-z2) orbital in V2O3 does NOT point towards an oxygen, but in
> between 3 oxygens.
>
> Am 09.04.2020 um 03:48 schrieb Wasim Raja Mondal:
> > Dear All,
> >   Anybody have defined x and z axis such that d orbital come
> > close to oxygen lob. How can I do that after observing polyhedral
> > data. For example, I am giving an example of V atom surrounded by oxygen
> > polyhedral
> >
> > Bond: l(V3-O4) =  2.11146(0) Å
> >
> > 3  V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z
> >
> > 8  O4  O  0.55347  0.75000  1.05347 ( 0, 0, 1)+ x, y, z
> >
> >
> >
> >
> > Bond: l(V3-O1) =  2.11146(0) Å
> >
> > 3  V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z
> >
> > 5  O1  O -0.05347  0.75000  0.75000 (-1, 0, 0)+ x, y, z
> >
> >
> >
> > Bond: l(V3-O2) =  2.01618(0) Å
> >
> > 3  V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z
> >
> > 6  O2  O  0.44653  0.25000  0.94653 ( 0, 0, 0)+ x, y, z
> >
> >
> >
> > Bond: l(V3-O5) =  2.01617(0) Å
> >
> > 3  V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z
> >
> > 9  O5  O  0.05347  0.25000  1.25000 ( 0, 0, 1)+ x, y, z
> >
> >
> >
> > Bond: l(V3-O6) =  2.11146(0) Å
> >
> > 3  V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z
> >
> >10  O6  O  0.25000  0.75000  0.44653 ( 0, 0, 0)+ x, y, z
> >
> >
> >
> > Thanks
> >
> > Wasim
> >
> >
> >
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >
>
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] how to define new z and x axis in case.qtl file by visualizing structure

[Wasim Raja Mondal]

Dear All,
   how to take h,k,l for arbitrary direction for defining x and z
axis in distorted structure as given in my previous mail. If anybody has
experience in doing calculation such distorted structure,  please let me
know.

Regards
Wasim

On Wed, Apr 8, 2020 at 9:48 PM Wasim Raja Mondal 
wrote:

> Dear All,
>  Anybody have defined x and z axis such that d orbital come
> close to oxygen lob. How can I do that after observing polyhedral data. For
> example, I am giving an example of V atom surrounded by oxygen
> polyhedral
>
> Bond: l(V3-O4) =  2.11146(0) Å
>
>3  V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z
>
>8  O4  O  0.55347  0.75000  1.05347 ( 0, 0, 1)+ x, y, z
>
>
>
>
> Bond: l(V3-O1) =  2.11146(0) Å
>
>3  V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z
>
>5  O1  O -0.05347  0.75000  0.75000 (-1, 0, 0)+ x, y, z
>
>
>
> Bond: l(V3-O2) =  2.01618(0) Å
>
>3  V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z
>
>6  O2  O  0.44653  0.25000  0.94653 ( 0, 0, 0)+ x, y, z
>
>
> Bond: l(V3-O5) =  2.01617(0) Å
>
>3  V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z
>
>9  O5  O  0.05347  0.25000  1.25000 ( 0, 0, 1)+ x, y, z
>
>
>
> Bond: l(V3-O6) =  2.11146(0) Å
>
>3  V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z
>
>   10  O6  O  0.25000  0.75000  0.44653 ( 0, 0, 0)+ x, y, z
>
>
>
> Thanks
>
> Wasim
>
>
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] how to define new z and x axis in case.qtl file by visualizing structure

[Wasim Raja Mondal]

Dear All,
 Anybody have defined x and z axis such that d orbital come
close to oxygen lob. How can I do that after observing polyhedral data. For
example, I am giving an example of V atom surrounded by oxygen
polyhedral

Bond: l(V3-O4) =  2.11146(0) Å

   3  V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z

   8  O4  O  0.55347  0.75000  1.05347 ( 0, 0, 1)+ x, y, z




Bond: l(V3-O1) =  2.11146(0) Å

   3  V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z

   5  O1  O -0.05347  0.75000  0.75000 (-1, 0, 0)+ x, y, z



Bond: l(V3-O2) =  2.01618(0) Å

   3  V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z

   6  O2  O  0.44653  0.25000  0.94653 ( 0, 0, 0)+ x, y, z


Bond: l(V3-O5) =  2.01617(0) Å

   3  V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z

   9  O5  O  0.05347  0.25000  1.25000 ( 0, 0, 1)+ x, y, z



Bond: l(V3-O6) =  2.11146(0) Å

   3  V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z

  10  O6  O  0.25000  0.75000  0.44653 ( 0, 0, 0)+ x, y, z



Thanks

Wasim
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

[Wasim Raja Mondal]

I mean I got dz2,d (x2-y2)+xy, dyz+xz, But they are not as decoupled as
yours.

On Mon, Apr 6, 2020 at 11:41 PM Wasim Raja Mondal 
wrote:

> Gavin, Thank you for reply. I did not get the same plot. Can you please
> paste here the V2O3.struct file you have used for calculation?
> I think I am doing some symmetry step wrong.
>
>
> thanks
>
> On Mon, Apr 6, 2020 at 11:03 PM Gavin Abo  wrote:
>
>> Using the V2O3.struct file from your previous email, are you saying you
>> got the plot of dz2 (a1g), dx2y2+dxy (eg\pi), and dxz+dyz (eg\sigma) for
>> the V atom doing steps similar to the quick and sloppy calculation below:
>>
>> username@computername:~/wiendata/V2O3$ ls
>> V2O3.struct
>> username@computername:~/wiendata/V2O3$ init_lapw -b -vxc 5
>> ...
>>   init_lapw finished ok
>> username@computername:~/wiendata/V2O3$ run_lapw
>> ...
>> in cycle 12ETEST: .000417425000   CTEST: .0013278
>> hup: Command not found.
>> STOP  LAPW0 END
>> STOP  LAPW1 END
>> STOP  LAPW2 END
>> STOP  CORE  END
>> STOP  MIXER END
>> ec cc and fc_conv 1 1 1
>>
>> >   stop
>> username@computername:~/wiendata/V2O3$ x lapw2 -qtl
>> ...
>> username@computername:~/wiendata/V2O3$ configure_int
>> ...
>> atom 1 is O
>> atom 2 is V
>> ...
>> Enter the index of the atom for which you want to plot the DOS?
>> (default:total) 2
>> Select PDOS for V from: tot,s,p,pz,px+py,d,dz2,dx2y2+dxy,dxz+dyz,f (give
>> a comma-separated list).
>> dz2,dx2y2+dxy,dxz+dyz
>> ...
>> Enter the index of the atom for which you want to plot the DOS?
>> (default:1) end
>> ...
>> V2O3.int has been created and is ready for use in   x tetra.
>> username@computername:~/wiendata/V2O3$ x tetra
>> ...
>>
>> Then, used w2web to plot it.
>>
>> Temporary Google Photos link to w2wb plot of V PDOS:
>> https://photos.app.goo.gl/Cq6yT2krPkzUYTC57
>> On 4/6/2020 4:33 PM, Wasim Raja Mondal wrote:
>>
>> Dear Prof Blaha,
>> Thank you for your reply. I have done the
>> calculation with the structure file as you recommended. But in my density
>> of states, a1g, eg1, eg2 are mixed up which is not the case as reported in
>> this paper. May be I have to define new x and z axis in the case.inq file.
>> But, I am not able to figure it out. Please find the structure file and
>>  case.inq file that I have. I am not able to send my DOS because of the
>> space limits.
>>
>> blebleble
>>
>> R   LATTICE,NONEQUIV.ATOMS   2  167 R-3c
>>
>> MODE OF CALC=RELA unit=bohr
>>
>>   9.371341  9.371341 26.383222 90.00 90.00120.00
>>
>> ATOM  -1: X=0.94382000 Y=0.55618000 Z=0.2500
>>
>>   MULT= 6  ISPLIT= 8
>>
>>   -1: X=0.05618000 Y=0.44382000 Z=0.7500
>>
>>   -1: X=0.55618000 Y=0.2500 Z=0.94382000
>>
>>   -1: X=0.44382000 Y=0.7500 Z=0.05618000
>>
>>   -1: X=0.2500 Y=0.94382000 Z=0.55618000
>>
>>   -1: X=0.7500 Y=0.05618000 Z=0.44382000
>>
>> O  NPT=  781  R0=.00010 RMT= 1.74Z:   8.0
>>
>> LOCAL ROT MATRIX:0.000 1.000 0.000
>>
>>  0.000 0.000 1.000
>>
>>  1.000 0.000 0.000
>>
>> ATOM  -2: X=0.14783000 Y=0.14783000 Z=0.14783000
>>
>>   MULT= 4  ISPLIT= 4
>>
>>   -2: X=0.85217000 Y=0.85217000 Z=0.85217000
>>
>>   -2: X=0.64783000 Y=0.64783000 Z=0.64783000
>>
>>   -2: X=0.35217000 Y=0.35217000 Z=0.35217000
>>
>> V  NPT=  781  R0=.5 RMT= 1.92Z:  23.0
>>
>> LOCAL ROT MATRIX:1.000 0.000 0.000
>>
>>  0.000 1.000 0.000
>>
>>  0.000 0.000 1.000
>>
>>   12  NUMBER OF SYMMETRY OPERATIONS
>>
>> -1 0 0 0.
>>
>>  0-1 0 0.
>>
>>  0 0-1 0.
>>
>>1
>>
>>  0 0-1 0.
>>
>> -1 0 0 0.
>>
>>  0-1 0 0.
>>
>>2
>>
>>  0-1 0 0.
>>
>>  0 0-1 0.
>>
>> -1 0 0 0.
>>
>>3
>>
>>  0 1 0 0.
>>
>>  0 0 1 0.
>>
>>  1 0 0 0.
>>
>>4
>>
>>  0 0 1 0.
>>
>>  1 0 0 0.
>>
>>  0 1 0 0.
>>

Re: [Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

[Wasim Raja Mondal]

Gavin, Thank you for reply. I did not get the same plot. Can you please
paste here the V2O3.struct file you have used for calculation?
I think I am doing some symmetry step wrong.


thanks

On Mon, Apr 6, 2020 at 11:03 PM Gavin Abo  wrote:

> Using the V2O3.struct file from your previous email, are you saying you
> got the plot of dz2 (a1g), dx2y2+dxy (eg\pi), and dxz+dyz (eg\sigma) for
> the V atom doing steps similar to the quick and sloppy calculation below:
>
> username@computername:~/wiendata/V2O3$ ls
> V2O3.struct
> username@computername:~/wiendata/V2O3$ init_lapw -b -vxc 5
> ...
>   init_lapw finished ok
> username@computername:~/wiendata/V2O3$ run_lapw
> ...
> in cycle 12ETEST: .000417425000   CTEST: .0013278
> hup: Command not found.
> STOP  LAPW0 END
> STOP  LAPW1 END
> STOP  LAPW2 END
> STOP  CORE  END
> STOP  MIXER END
> ec cc and fc_conv 1 1 1
>
> >   stop
> username@computername:~/wiendata/V2O3$ x lapw2 -qtl
> ...
> username@computername:~/wiendata/V2O3$ configure_int
> ...
> atom 1 is O
> atom 2 is V
> ...
> Enter the index of the atom for which you want to plot the DOS?
> (default:total) 2
> Select PDOS for V from: tot,s,p,pz,px+py,d,dz2,dx2y2+dxy,dxz+dyz,f (give a
> comma-separated list).
> dz2,dx2y2+dxy,dxz+dyz
> ...
> Enter the index of the atom for which you want to plot the DOS?
> (default:1) end
> ...
> V2O3.int has been created and is ready for use in   x tetra.
> username@computername:~/wiendata/V2O3$ x tetra
> ...
>
> Then, used w2web to plot it.
>
> Temporary Google Photos link to w2wb plot of V PDOS:
> https://photos.app.goo.gl/Cq6yT2krPkzUYTC57
> On 4/6/2020 4:33 PM, Wasim Raja Mondal wrote:
>
> Dear Prof Blaha,
> Thank you for your reply. I have done the
> calculation with the structure file as you recommended. But in my density
> of states, a1g, eg1, eg2 are mixed up which is not the case as reported in
> this paper. May be I have to define new x and z axis in the case.inq file.
> But, I am not able to figure it out. Please find the structure file and
>  case.inq file that I have. I am not able to send my DOS because of the
> space limits.
>
> blebleble
>
> R   LATTICE,NONEQUIV.ATOMS   2  167 R-3c
>
> MODE OF CALC=RELA unit=bohr
>
>   9.371341  9.371341 26.383222 90.00 90.00120.00
>
> ATOM  -1: X=0.94382000 Y=0.55618000 Z=0.2500
>
>   MULT= 6  ISPLIT= 8
>
>   -1: X=0.05618000 Y=0.44382000 Z=0.7500
>
>   -1: X=0.55618000 Y=0.2500 Z=0.94382000
>
>   -1: X=0.44382000 Y=0.7500 Z=0.05618000
>
>   -1: X=0.2500 Y=0.94382000 Z=0.55618000
>
>   -1: X=0.7500 Y=0.05618000 Z=0.44382000
>
> O  NPT=  781  R0=.00010 RMT= 1.74Z:   8.0
>
> LOCAL ROT MATRIX:0.000 1.000 0.000
>
>  0.000 0.000 1.000
>
>  1.000 0.000 0.000
>
> ATOM  -2: X=0.14783000 Y=0.14783000 Z=0.14783000
>
>   MULT= 4  ISPLIT= 4
>
>   -2: X=0.85217000 Y=0.85217000 Z=0.85217000
>
>   -2: X=0.64783000 Y=0.64783000 Z=0.64783000
>
>   -2: X=0.35217000 Y=0.35217000 Z=0.35217000
>
> V  NPT=  781  R0=.5 RMT= 1.92Z:  23.0
>
> LOCAL ROT MATRIX:1.000 0.000 0.000
>
>  0.000 1.000 0.000
>
>  0.000 0.000 1.000
>
>   12  NUMBER OF SYMMETRY OPERATIONS
>
> -1 0 0 0.
>
>  0-1 0 0.
>
>  0 0-1 0.
>
>1
>
>  0 0-1 0.
>
> -1 0 0 0.
>
>  0-1 0 0.
>
>2
>
>  0-1 0 0.
>
>  0 0-1 0.
>
> -1 0 0 0.
>
>3
>
>  0 1 0 0.
>
>  0 0 1 0.
>
>  1 0 0 0.
>
>4
>
>  0 0 1 0.
>
>  1 0 0 0.
>
>  0 1 0 0.
>
>5
>
>  1 0 0 0.
>
>  0 1 0 0.
>
>  0 0 1 0.
>
>6
>
>  0 0-1 0.5000
>
>  0-1 0 0.5000
>
> -1 0 0 0.5000
>
>7
>
>  0 0 1 0.5000
>
>  0 1 0 0.5000
>
>  1 0 0 0.5000
>
>8
>
> -1 0 0 0.5000
>
>  0 0-1 0.5000
>
>  0-1 0 0.5000
>
>
>
>
> case.inq file
>
>
>
> -9.0   3.0   Emin  Emax
>
>2 number of atoms
>
>1  -2  0  0   iatom,qsplit,symmetrize,locrot
>
> 2   0  1 nL, l-values
>
>2   -2  0  0   iatom,qsplit,symmetrize,locrot
>
> 3   0  1  2  nL, l-val

Re: [Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

[Wasim Raja Mondal]

Dear Prof Blaha,
Thank you for your reply. I have done the
calculation with the structure file as you recommended. But in my density
of states, a1g, eg1, eg2 are mixed up which is not the case as reported in
this paper. May be I have to define new x and z axis in the case.inq file.
But, I am not able to figure it out. Please find the structure file and
 case.inq file that I have. I am not able to send my DOS because of the
space limits.

blebleble

R   LATTICE,NONEQUIV.ATOMS   2  167 R-3c

MODE OF CALC=RELA unit=bohr

  9.371341  9.371341 26.383222 90.00 90.00120.00

ATOM  -1: X=0.94382000 Y=0.55618000 Z=0.2500

  MULT= 6  ISPLIT= 8

  -1: X=0.05618000 Y=0.44382000 Z=0.7500

  -1: X=0.55618000 Y=0.2500 Z=0.94382000

  -1: X=0.44382000 Y=0.7500 Z=0.05618000

  -1: X=0.2500 Y=0.94382000 Z=0.55618000

  -1: X=0.7500 Y=0.05618000 Z=0.44382000

O  NPT=  781  R0=.00010 RMT= 1.74Z:   8.0

LOCAL ROT MATRIX:0.000 1.000 0.000

 0.000 0.000 1.000

 1.000 0.000 0.000

ATOM  -2: X=0.14783000 Y=0.14783000 Z=0.14783000

  MULT= 4  ISPLIT= 4

  -2: X=0.85217000 Y=0.85217000 Z=0.85217000

  -2: X=0.64783000 Y=0.64783000 Z=0.64783000

  -2: X=0.35217000 Y=0.35217000 Z=0.35217000

V  NPT=  781  R0=.5 RMT= 1.92Z:  23.0

LOCAL ROT MATRIX:1.000 0.000 0.000

 0.000 1.000 0.000

 0.000 0.000 1.000

  12  NUMBER OF SYMMETRY OPERATIONS

-1 0 0 0.

 0-1 0 0.

 0 0-1 0.

   1

 0 0-1 0.

-1 0 0 0.

 0-1 0 0.

   2

 0-1 0 0.

 0 0-1 0.

-1 0 0 0.

   3

 0 1 0 0.

 0 0 1 0.

 1 0 0 0.

   4

 0 0 1 0.

 1 0 0 0.

 0 1 0 0.

   5

 1 0 0 0.

 0 1 0 0.

 0 0 1 0.

   6

 0 0-1 0.5000

 0-1 0 0.5000

-1 0 0 0.5000

   7

 0 0 1 0.5000

 0 1 0 0.5000

 1 0 0 0.5000

   8

-1 0 0 0.5000

 0 0-1 0.5000

 0-1 0 0.5000




case.inq file



-9.0   3.0   Emin  Emax

   2 number of atoms

   1  -2  0  0   iatom,qsplit,symmetrize,locrot

2   0  1 nL, l-values

   2   -2  0  0   iatom,qsplit,symmetrize,locrot

3   0  1  2  nL, l-values



Thanks

Wasim


On Sun, Apr 5, 2020 at 7:00 AM Peter Blaha 
wrote:

> As expected, your struct file is the problem.  Why are you using P1
> symmetry ??
>
> In this paper they did a NON-SPINPOLARIZED calculation in LDA!!!
>
> So when you want to reproduce their results, remove from your struct
> file all the labels, i.e.
>
> "V 1"  --> "V  "   and so on.
>
> Please remember, the struct file is sensitive to the colums. So you have
> to overwrite the 1,2,.. by blanks, you must NOT delete the 1, because
> then the rest of the line moves to the left!
>
> Then follow the recommendations of nn and sgroup.
>
> You should obtain a struct file with 2 non-equivalent positions (one V,
> one O)  and ISPLI=4 instead if ISPLIT=8
>
>
>
> Am 05.04.2020 um 08:05 schrieb Gavin Abo:
> > If I interpret Prof. Blaha's post at [1] correctly, "x lapw2 -qtl"
> > should automatically give what you need such that you would not have to
> > use "x qtl" (thus, you would not need case.inq if that is the case).
> >
> > Referring to the description for line 6 in section '4.3 The “master
> > input“ file case.struct' of the WIEN2k 19.1 usersguide [2] on page 41,
> > you will probably just want to check to insure that isplit was set to 4
> > in case.struct after the "x symmetry" step during initialization with
> > init_lapw.
> >
> > You might recall the TiC getting started example of section "3.11.2
> > Density of States (DOS)" on page 24 of the usersguide [2].  Your
> > description below kind of sounds like you might have only plotted 'tot'
> > for the total DOS rather than the PDOS for an individual atom.
> >
> > For your V2O3 calculation, I think you will want to make sure you
> > selected the d-z2, (d-xy,dx2-y2), and (d-xz,dyz) by setting case.int
> > appropriately.
> >
> > [1]
> >
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19805.html
> > [2] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
> >
> > On 4/4/2020 11:26 PM, Wasim Raja Mondal wrote:
> >> Gavin,
> >>  Thank you for your reply. Now, I understand the group table.
> >> I am getting a1g, eg\pi and \eg \sigma as reported in literature for
> &

Re: [Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

[Wasim Raja Mondal]

Below, here is my case.inq file


-9.0   3.0   Emin  Emax

  10 number of atoms

   1   4  0  2   iatom,qsplit,symmetrize,locrot

3   0  1  2  nL, l-values

0.1 0.2 0.3

0.20 -0.3 0.4

   2   4  0  2   iatom,qsplit,symmetrize,locrot

3   0  1  2  nL, l-values

   -0.1 -0.30 0.40

0.20 -0.30 0.10

   3   4  0  1   iatom,qsplit,symmetrize,locrot

3   0  1  2  nL, l-values

0.1 0.22 -0.1

   4   4  0  2   iatom,qsplit,symmetrize,locrot

3   0  1  2  nL, l-values

  0.10 0.3 0.2

  0.4  0.3 -0.1

   5  -2  0  0   iatom,qsplit,symmetrize,locrot

2   0  1 nL, l-values

   6  -2  0  0   iatom,qsplit,symmetrize,locrot

2   0  1 nL, l-values

   7  -2  0  0   iatom,qsplit,symmetrize,locrot

2   0  1 nL, l-values

   8  -2  0  0   iatom,qsplit,symmetrize,locrot

2   0  1 nL, l-values

   9  -2  0  0   iatom,qsplit,symmetrize,locrot

2   0  1 nL, l-values

  10  -2  0  0   iatom,qsplit,symmetrize,locrot

2   0  1 nL, l-values


On Sun, Apr 5, 2020 at 1:26 AM Wasim Raja Mondal 
wrote:

> Gavin,
>  Thank you for your reply. Now, I understand the group table. I am
> getting a1g, eg\pi and \eg \sigma as reported in literature for example in
> Fig5 of the paper I provided in the link. But, in my DOS a1g, eg\pi and
> eg\sigma are still mixed up.
>
> For that, I tried in case.inq file different new z and x axis. But I am
> not getting the DOS as reported in the Fig 5 of the paper (link I provided.)
>
> I know I should not ask this type of question here. But I am struggling
> bit for many days with this structure. My question is : starting with cif
> file , running LAPW, calculating DOS using qtl with option 4, what new z
> and x axis should I define in case.inq file to reproduce the LDA dos for
> this structure. It is just simple LDA calculation.
>
>
> Please let me know if you find with just one look.
>
>
> Thanks
> Wasim
>
> On Sun, Apr 5, 2020 at 1:13 AM Gavin Abo  wrote:
>
>> Ok, I think I understand now, in FIG. 1 of [1] the eg\sigma appears to be
>> the high energy band while eg\pi the low energy band in the energy diagram.
>>
>> In FIG. 5 of the reference [2] that you provided, I see eg\sigma peaks at
>> high energy (i.e., at about 2 to 4 eV) while the eg\pi is at low energy
>> (i.e., about -1 to 1 eV) in the DOS plot.
>>
>> Thus, I think you will need to plot both (d-xy,dx2-y2) and (d-xz,dyz),
>> then you can probably identify which is eg\pi and which is eg\sigma by
>> looking at the DOS plot.
>>
>> Based on Figure 4.2 in [3], (d-xy,dx2-y2) might be eg\sigma while
>> (d-xz,dyz) the eg\pi.
>> [1] https://arxiv.org/abs/1502.04555v1
>> [2] https://arxiv.org/abs/cond-mat/0402133v1 ,
>> https://journals.aps.org/prb/abstract/10.1103/PhysRevB.70.205116
>> [3] http://ikee.lib.auth.gr/record/129214/files/GRI-2012-8671.pdf
>>
>> On 4/4/2020 9:29 PM, Wasim Raja Mondal wrote:
>>
>> Dear Gavin,
>>I am trying to reproduce simple LDA DOS as reported in
>> Fig 5 of this paper.
>> https://journals.aps.org/prb/abstract/10.1103/PhysRevB.70.205116
>>
>>
>> I am really struggling. If you can do, please let me know.
>>
>>
>> Thanking you in advance
>> Wasim
>>
>> On Sat, Apr 4, 2020 at 10:58 PM Gavin Abo  wrote:
>>
>>> According to [1], corundum has point group D3d in Schoenflies notation.
>>>
>>> Character Tables at [2,3] have for D3d:
>>>
>>> A1g with x2 + y2, z2 in quadratic notation
>>>
>>> Eg with (x2 − y2, xy), (xz, yz) in quadratic notation
>>>
>>> Prof. Blaha at [4] mentioned that with ISPLIT=4, the header of case.qtl
>>> is expected to give:
>>> s,p,pz,pxy,d,d-z2,(d-xy,dx2-y2),(d-xz,dyz),f
>>>
>>> Therefore, it looks like A1g is given as d-z2 and Eg is give as
>>> (d-xy,dx2-y2) and (d-xz,dyz).
>>>
>>> At [3], if you click the "Click here to get more detailed information on
>>> they symmetry operations" link on the webpage, it gives another webpage
>>> with another table having a "Matrix form" column that seems to correspond
>>> to the transformation matrices (Identity, Inverse, Rotations, etc. [5])
>>> used create the character table [8,9].
>>>
>>> It is not clear to me what you mean by pi and sigma. Is pi for example
>>> when two d-xz orbitals overlap such as that in the image of [6,7]?
>>> [1] https://en.wikipedia.org/wiki/Hexagonal_crystal_family
>>> [2]
>>> https://en.wikipedia.org/wi

Re: [Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

[Wasim Raja Mondal]

Gavin,
 Thank you for your reply. Now, I understand the group table. I am
getting a1g, eg\pi and \eg \sigma as reported in literature for example in
Fig5 of the paper I provided in the link. But, in my DOS a1g, eg\pi and
eg\sigma are still mixed up.

For that, I tried in case.inq file different new z and x axis. But I am not
getting the DOS as reported in the Fig 5 of the paper (link I provided.)

I know I should not ask this type of question here. But I am struggling bit
for many days with this structure. My question is : starting with cif file
, running LAPW, calculating DOS using qtl with option 4, what new z and x
axis should I define in case.inq file to reproduce the LDA dos for this
structure. It is just simple LDA calculation.


Please let me know if you find with just one look.


Thanks
Wasim

On Sun, Apr 5, 2020 at 1:13 AM Gavin Abo  wrote:

> Ok, I think I understand now, in FIG. 1 of [1] the eg\sigma appears to be
> the high energy band while eg\pi the low energy band in the energy diagram.
>
> In FIG. 5 of the reference [2] that you provided, I see eg\sigma peaks at
> high energy (i.e., at about 2 to 4 eV) while the eg\pi is at low energy
> (i.e., about -1 to 1 eV) in the DOS plot.
>
> Thus, I think you will need to plot both (d-xy,dx2-y2) and (d-xz,dyz),
> then you can probably identify which is eg\pi and which is eg\sigma by
> looking at the DOS plot.
>
> Based on Figure 4.2 in [3], (d-xy,dx2-y2) might be eg\sigma while
> (d-xz,dyz) the eg\pi.
> [1] https://arxiv.org/abs/1502.04555v1
> [2] https://arxiv.org/abs/cond-mat/0402133v1 ,
> https://journals.aps.org/prb/abstract/10.1103/PhysRevB.70.205116
> [3] http://ikee.lib.auth.gr/record/129214/files/GRI-2012-8671.pdf
>
> On 4/4/2020 9:29 PM, Wasim Raja Mondal wrote:
>
> Dear Gavin,
>I am trying to reproduce simple LDA DOS as reported in
> Fig 5 of this paper.
> https://journals.aps.org/prb/abstract/10.1103/PhysRevB.70.205116
>
>
> I am really struggling. If you can do, please let me know.
>
>
> Thanking you in advance
> Wasim
>
> On Sat, Apr 4, 2020 at 10:58 PM Gavin Abo  wrote:
>
>> According to [1], corundum has point group D3d in Schoenflies notation.
>>
>> Character Tables at [2,3] have for D3d:
>>
>> A1g with x2 + y2, z2 in quadratic notation
>>
>> Eg with (x2 − y2, xy), (xz, yz) in quadratic notation
>>
>> Prof. Blaha at [4] mentioned that with ISPLIT=4, the header of case.qtl
>> is expected to give:
>> s,p,pz,pxy,d,d-z2,(d-xy,dx2-y2),(d-xz,dyz),f
>>
>> Therefore, it looks like A1g is given as d-z2 and Eg is give as
>> (d-xy,dx2-y2) and (d-xz,dyz).
>>
>> At [3], if you click the "Click here to get more detailed information on
>> they symmetry operations" link on the webpage, it gives another webpage
>> with another table having a "Matrix form" column that seems to correspond
>> to the transformation matrices (Identity, Inverse, Rotations, etc. [5])
>> used create the character table [8,9].
>>
>> It is not clear to me what you mean by pi and sigma. Is pi for example
>> when two d-xz orbitals overlap such as that in the image of [6,7]?
>> [1] https://en.wikipedia.org/wiki/Hexagonal_crystal_family
>> [2]
>> https://en.wikipedia.org/wiki/List_of_character_tables_for_chemically_important_3D_point_groups#Antiprismatic_groups_(Dnd)
>> [3]
>> https://www.cryst.ehu.es/cgi-bin/rep/programs/sam/point.py?sg=162=20
>> [4]
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19805.html
>> [5]
>> http://w0.rz-berlin.mpg.de/imprs-cs/download/symmetry2011_1_K_Horn.pdf
>> (slide 6)
>> [6] https://www.chemtube3d.com/salc-d-d-orbitaloverlap/
>> [7]
>> https://commons.wikimedia.org/wiki/File:Quintuple_bond_orbital_diagram2.png
>>
>> Informational video with PowerPoint slides on what a Character Table is:
>> [8]
>> https://cosmolearning.org/video-lectures/character-tables-one-application-symmetry/
>> [9] https://www.chem.uci.edu/~lawm/10-2.pdf
>>
>>
>> On 4/4/2020 3:13 PM, Wasim Raja Mondal wrote:
>>
>> Dear expert,
>>  Can you anyone suggest what rotation matrix for V2O3
>> corundum structure with qsplit=4 should I take to decoupling the d orbital,
>> a1g,eg\pi, eg\sigma?
>>
>> Thanks
>> Wasim
>>
>> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

[Wasim Raja Mondal]

If I run the example from user guide as given in appendix for routine Tio2,
wien2k is automatically deciding rotation matrix. But V2O3 corundum
structure (High temperature), It is not doing. But V2O3 corundum high
temperature paramagnetic phase has rotational distortion. So, wien2k should
give local rotation matrix. Please respond if anybody here has experienced
with this structure.

On Sat, Apr 4, 2020 at 11:29 PM Wasim Raja Mondal 
wrote:

> Dear Gavin,
>I am trying to reproduce simple LDA DOS as reported in
> Fig 5 of this paper.
> https://journals.aps.org/prb/abstract/10.1103/PhysRevB.70.205116
>
>
> I am really struggling. If you can do, please let me know.
>
>
> Thanking you in advance
> Wasim
>
> On Sat, Apr 4, 2020 at 10:58 PM Gavin Abo  wrote:
>
>> According to [1], corundum has point group D3d in Schoenflies notation.
>>
>> Character Tables at [2,3] have for D3d:
>>
>> A1g with x2 + y2, z2 in quadratic notation
>>
>> Eg with (x2 − y2, xy), (xz, yz) in quadratic notation
>>
>> Prof. Blaha at [4] mentioned that with ISPLIT=4, the header of case.qtl
>> is expected to give:
>> s,p,pz,pxy,d,d-z2,(d-xy,dx2-y2),(d-xz,dyz),f
>>
>> Therefore, it looks like A1g is given as d-z2 and Eg is give as
>> (d-xy,dx2-y2) and (d-xz,dyz).
>>
>> At [3], if you click the "Click here to get more detailed information on
>> they symmetry operations" link on the webpage, it gives another webpage
>> with another table having a "Matrix form" column that seems to correspond
>> to the transformation matrices (Identity, Inverse, Rotations, etc. [5])
>> used create the character table [8,9].
>>
>> It is not clear to me what you mean by pi and sigma. Is pi for example
>> when two d-xz orbitals overlap such as that in the image of [6,7]?
>> [1] https://en.wikipedia.org/wiki/Hexagonal_crystal_family
>> [2]
>> https://en.wikipedia.org/wiki/List_of_character_tables_for_chemically_important_3D_point_groups#Antiprismatic_groups_(Dnd)
>> [3]
>> https://www.cryst.ehu.es/cgi-bin/rep/programs/sam/point.py?sg=162=20
>> [4]
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19805.html
>> [5]
>> http://w0.rz-berlin.mpg.de/imprs-cs/download/symmetry2011_1_K_Horn.pdf
>> (slide 6)
>> [6] https://www.chemtube3d.com/salc-d-d-orbitaloverlap/
>> [7]
>> https://commons.wikimedia.org/wiki/File:Quintuple_bond_orbital_diagram2.png
>>
>> Informational video with PowerPoint slides on what a Character Table is:
>> [8]
>> https://cosmolearning.org/video-lectures/character-tables-one-application-symmetry/
>> [9] https://www.chem.uci.edu/~lawm/10-2.pdf
>>
>>
>> On 4/4/2020 3:13 PM, Wasim Raja Mondal wrote:
>>
>> Dear expert,
>>  Can you anyone suggest what rotation matrix for V2O3
>> corundum structure with qsplit=4 should I take to decoupling the d orbital,
>> a1g,eg\pi, eg\sigma?
>>
>> Thanks
>> Wasim
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

[Wasim Raja Mondal]

Dear Gavin,
   I am trying to reproduce simple LDA DOS as reported in
Fig 5 of this paper.
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.70.205116


I am really struggling. If you can do, please let me know.


Thanking you in advance
Wasim

On Sat, Apr 4, 2020 at 10:58 PM Gavin Abo  wrote:

> According to [1], corundum has point group D3d in Schoenflies notation.
>
> Character Tables at [2,3] have for D3d:
>
> A1g with x2 + y2, z2 in quadratic notation
>
> Eg with (x2 − y2, xy), (xz, yz) in quadratic notation
>
> Prof. Blaha at [4] mentioned that with ISPLIT=4, the header of case.qtl is
> expected to give:
> s,p,pz,pxy,d,d-z2,(d-xy,dx2-y2),(d-xz,dyz),f
>
> Therefore, it looks like A1g is given as d-z2 and Eg is give as
> (d-xy,dx2-y2) and (d-xz,dyz).
>
> At [3], if you click the "Click here to get more detailed information on
> they symmetry operations" link on the webpage, it gives another webpage
> with another table having a "Matrix form" column that seems to correspond
> to the transformation matrices (Identity, Inverse, Rotations, etc. [5])
> used create the character table [8,9].
>
> It is not clear to me what you mean by pi and sigma. Is pi for example
> when two d-xz orbitals overlap such as that in the image of [6,7]?
> [1] https://en.wikipedia.org/wiki/Hexagonal_crystal_family
> [2]
> https://en.wikipedia.org/wiki/List_of_character_tables_for_chemically_important_3D_point_groups#Antiprismatic_groups_(Dnd)
> [3]
> https://www.cryst.ehu.es/cgi-bin/rep/programs/sam/point.py?sg=162=20
> [4]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19805.html
> [5] http://w0.rz-berlin.mpg.de/imprs-cs/download/symmetry2011_1_K_Horn.pdf
> (slide 6)
> [6] https://www.chemtube3d.com/salc-d-d-orbitaloverlap/
> [7]
> https://commons.wikimedia.org/wiki/File:Quintuple_bond_orbital_diagram2.png
>
> Informational video with PowerPoint slides on what a Character Table is:
> [8]
> https://cosmolearning.org/video-lectures/character-tables-one-application-symmetry/
> [9] https://www.chem.uci.edu/~lawm/10-2.pdf
>
>
> On 4/4/2020 3:13 PM, Wasim Raja Mondal wrote:
>
> Dear expert,
>  Can you anyone suggest what rotation matrix for V2O3
> corundum structure with qsplit=4 should I take to decoupling the d orbital,
> a1g,eg\pi, eg\sigma?
>
> Thanks
> Wasim
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

[Wasim Raja Mondal]

Dear Expert,
   Here if anybody have experience with electronic
structure calculation of V2O3 corundum structure, please let me know.

Thanks
wasim

On Sat, Apr 4, 2020 at 5:13 PM Wasim Raja Mondal 
wrote:

> Dear expert,
>  Can you anyone suggest what rotation matrix for V2O3
> corundum structure with qsplit=4 should I take to decoupling the d orbital,
> a1g,eg\pi, eg\sigam?
>
> Thanks
> Wasim
>
> On Sat, Mar 28, 2020 at 1:37 PM Gavin Abo  wrote:
>
>> I would suggest doing the "cp $WIENROOT/SRC_templates/case.cf_d_eg_t2g
>> case.cf2" again as maybe the pr and ^@ characters got added to the file
>> when you edited the case.cf2.  On the other hand, if you accidentally
>> edited case.cf_d_eg_t2g, you would need to extract the original again from
>> WIEN2k_19.1.tar.
>>
>> I ran a quick test and looks like you should be able to change the labels
>> in case.qtltext by changing the first line in case.cf* as shown below:
>> username@computername:~/wiendata/TiC$ cat TiC.inq
>> -9.0   3.0   Emin  Emax
>>2 number of atoms
>>1  6 0  0   iatom,qsplit,symmetrize,locrot
>> 1 2 nL, l-values
>>2  -2 0  0   iatom,qsplit,symmetrize,locrot
>> 1 0 nL, l-values
>> username@computername:~/wiendata/TiC$ cp
>> $WIENROOT/SRC_templates/template.cf_d_eg_t2g TiC.cf1
>> username@computername:~/wiendata/TiC$ head -1 TiC.cf1
>> # eg t2g
>> username@computername:~/wiendata/TiC$ x qtl
>> STOP  QTL END
>> 0.2u 0.0s 0:00.32 100.0% 0+0k 0+648io 0pf+0w
>> username@computername:~/wiendata/TiC$ cat TiC.qtltext
>>  Ordering of DOS in QTL file for:
>> TiC
>>
>>  atom   1 ordering of projected DOS
>> d,eg,t2g user's
>> splitting
>>
>>
>>  atom   2 ordering of projected DOS
>> s,
>>
>>
>>  Data for interstital DOS correspond to atom index3
>> username@computername:~/wiendata/TiC$ gedit TiC.cf1
>> username@computername:~/wiendata/TiC$ head -1 TiC.cf1
>> # mylabel t2g
>> username@computername:~/wiendata/TiC$ x qtl
>> STOP  QTL END
>> 0.2u 0.0s 0:00.32 96.8% 0+0k 0+648io 0pf+0w
>> username@computername:~/wiendata/TiC$ cat TiC.qtltext
>>  Ordering of DOS in QTL file for:
>> TiC
>>
>>  atom   1 ordering of projected DOS
>> d,mylabel,t2g user's
>> splitting
>>
>>
>>  atom   2 ordering of projected DOS
>> s,
>>
>>
>>  Data for interstital DOS correspond to atom index3
>>
>> On 3/28/2020 12:50 AM, Wasim Raja Mondal wrote:
>>
>> This is the output of my case.qtltext which is wrong with the *.
>>
>>
>>
>> Ordering of DOS in QTL file for: blebleble
>>
>>
>>
>>  atom   1 ordering of projected DOS
>>
>> s,
>>
>> p,px,py,pz, real basis
>>
>>
>>  atom   2 ordering of projected DOS
>>
>> d,pr,pr, pr,pr, user's splitting
>>
>> pr,pr,
>> ^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@
>>
>> d,pr,pr, pr,pr, user's splitting
>>
>>
>>  Data for interstital DOS correspond to atom index3
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

[Wasim Raja Mondal]

Dear expert,
 Can you anyone suggest what rotation matrix for V2O3
corundum structure with qsplit=4 should I take to decoupling the d orbital,
a1g,eg\pi, eg\sigam?

Thanks
Wasim

On Sat, Mar 28, 2020 at 1:37 PM Gavin Abo  wrote:

> I would suggest doing the "cp $WIENROOT/SRC_templates/case.cf_d_eg_t2g
> case.cf2" again as maybe the pr and ^@ characters got added to the file
> when you edited the case.cf2.  On the other hand, if you accidentally
> edited case.cf_d_eg_t2g, you would need to extract the original again from
> WIEN2k_19.1.tar.
>
> I ran a quick test and looks like you should be able to change the labels
> in case.qtltext by changing the first line in case.cf* as shown below:
> username@computername:~/wiendata/TiC$ cat TiC.inq
> -9.0   3.0   Emin  Emax
>2 number of atoms
>1  6 0  0   iatom,qsplit,symmetrize,locrot
> 1 2 nL, l-values
>2  -2 0  0   iatom,qsplit,symmetrize,locrot
> 1 0 nL, l-values
> username@computername:~/wiendata/TiC$ cp
> $WIENROOT/SRC_templates/template.cf_d_eg_t2g TiC.cf1
> username@computername:~/wiendata/TiC$ head -1 TiC.cf1
> # eg t2g
> username@computername:~/wiendata/TiC$ x qtl
> STOP  QTL END
> 0.2u 0.0s 0:00.32 100.0% 0+0k 0+648io 0pf+0w
> username@computername:~/wiendata/TiC$ cat TiC.qtltext
>  Ordering of DOS in QTL file for:
> TiC
>
>  atom   1 ordering of projected DOS
> d,eg,t2g user's
> splitting
>
>
>  atom   2 ordering of projected DOS
> s,
>
>
>  Data for interstital DOS correspond to atom index3
> username@computername:~/wiendata/TiC$ gedit TiC.cf1
> username@computername:~/wiendata/TiC$ head -1 TiC.cf1
> # mylabel t2g
> username@computername:~/wiendata/TiC$ x qtl
> STOP  QTL END
> 0.2u 0.0s 0:00.32 96.8% 0+0k 0+648io 0pf+0w
> username@computername:~/wiendata/TiC$ cat TiC.qtltext
>  Ordering of DOS in QTL file for:
> TiC
>
>  atom   1 ordering of projected DOS
> d,mylabel,t2g user's
> splitting
>
>
>  atom   2 ordering of projected DOS
> s,
>
>
>  Data for interstital DOS correspond to atom index3
>
> On 3/28/2020 12:50 AM, Wasim Raja Mondal wrote:
>
> This is the output of my case.qtltext which is wrong with the *.
>
>
>
> Ordering of DOS in QTL file for: blebleble
>
>
>
>  atom   1 ordering of projected DOS
>
> s,
>
> p,px,py,pz, real basis
>
>
>  atom   2 ordering of projected DOS
>
> d,pr,pr, pr,pr, user's splitting
>
> pr,pr,
> ^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@
>
> d,pr,pr, pr,pr, user's splitting
>
>
>  Data for interstital DOS correspond to atom index3
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

[Wasim Raja Mondal]

This is the output of my case.qtltext which is wrong with the *.



Ordering of DOS in QTL file for: blebleble



 atom   1 ordering of projected DOS

s,

p,px,py,pz, real basis


 atom   2 ordering of projected DOS

d,pr,pr, pr,pr, user's splitting

pr,pr,
^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@

d,pr,pr, pr,pr, user's splitting


 Data for interstital DOS correspond to atom index3

~



~

On Sat, Mar 28, 2020 at 2:37 AM Gavin Abo  wrote:

> In line 1 of case.cf2 below that you copied from
> $WIENROOT/SRC_templates/case.cf_d_eg_t2g case.cf2, first value (0.) goes
> in the "Real part of unitary matrix" and second value (0.) goes in the
> "Imaginary part of unitary matrix", then real and imaginary values keep
> repeating throughout the line.  Look under those same heading that should
> be printed in case.outputq, which seems to make it clearer what values are
> being read from case.cf2.
>
> The $WIENROOT/SRC_qtl/comment file has:
>
> *They [the *] mark which diagonal matrix elements should be summed over to
> obtain e.g. total j=1/2 density instead of the projection 1/2, -1/2, and
> 1/2,1/2.*
>
> The $WIENROOT/SRC_qtl/QTL-tehnical-report.pdf file has:
>
> *For QSPLIT = 6 (unitary transformation prepared by user) the unitary
> matrices are read as in original Kune's QTL:  for atom type i they are
> stored in unit 50+i and ordered according to increasing **L**.*
>
>
> *Note that matrices in SRC_templates may be used, after replacing stars
> with spaces. *
>
> Looking a qtl.def, it seems the "50+i" would be "32+i" in WIEN2k 19.1.  Is
> the error you are getting perhaps from deleting the * instead of replacing
> the star with a whitespace?
>
> Since the unitary matrices are read as in the original Kune's QTL, I'm
> guessing the * still functions for giving the density instead of a
> projection.  In case.outputq with and without the * you'll probably see a
> difference under the BLOCKING SUMMARY.  Of note, SUMA keyword is no longer
> used as that was removed probably in WIEN2k 08.2 as seen by the "enhanced
> version with much more userfriendly input" statement next to SRC_qtl on the
> updates page at [1].  You may also be interested in reading the past thread
> of posts at [2].
> [1] http://www.wien2k.at/reg_user/updates/
> [2]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18402.html
>
> On 3/27/2020 8:57 PM, Wasim Raja Mondal wrote:
>
> Thank you Gavin for your reply. You were right. At least qsplit=6 is
> working in wien2k. I am trying to understand the template is given for
> case.cf_t2g_eg. What are * here. If I remove *, it is giving error but with
> * it is not giving error. Below the templet I took for cf_t2g_eg:
>
>  0. 0.  0. 0.  1. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.
> 0. 0.  0. 0.
>
> *0.70710678 0.  0. 0.  0. 0.  0. 0.  0.70710678 0.  0. 0.  0. 0.  0. 0.
> 0. 0.  0. 0.   Eg
>
>  -0.70710678 0.  0. 0.  0. 0.  0. 0.  0.70710678 0. 0. 0.  0. 0.  0. 0.
> 0. 0.  0. 0.
>
>  0. 0.  0.70710678 0.  0. 0.  -.70710678 0.  0. 0.  0. 0.  0. 0.  0. 0.
> 0. 0.  0. 0.
>
> *0. 0.  0.70710678 0.  0. 0.  .70710678 0.  0. 0.   0. 0.  0. 0.  0. 0.
> 0. 0.  0. 0.   T2g
>
>  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  1. 0.  0. 0.  0. 0.
>
> *0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0.70710678 0.  0. 0.  0. 0.  0. 0.
> 0.70710678 0.   Eg
>
>  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  -0.70710678 0.  0. 0.  0. 0.  0. 0.
> 0.70710678 0.
>
>  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0.70710678 0.  0. 0.
> -.70710678 0.  0. 0.
>
> *0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0.70710678 0.  0. 0.  .70710678
> 0.  0. 0.   T2g
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

[Wasim Raja Mondal]

Thank you Gavin for your reply. You were right. At least qsplit=6 is
working in wien2k. I am trying to understand the template is given for
case.cf_t2g_eg. What are * here. If I remove *, it is giving error but with
* it is not giving error. Below the templet I took for cf_t2g_eg:

 0. 0.  0. 0.  1. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0.
0.  0. 0.

*0.70710678 0.  0. 0.  0. 0.  0. 0.  0.70710678 0.  0. 0.  0. 0.  0. 0.  0.
0.  0. 0.   Eg

 -0.70710678 0.  0. 0.  0. 0.  0. 0.  0.70710678 0. 0. 0.  0. 0.  0. 0.  0.
0.  0. 0.

 0. 0.  0.70710678 0.  0. 0.  -.70710678 0.  0. 0.  0. 0.  0. 0.  0. 0.  0.
0.  0. 0.

*0. 0.  0.70710678 0.  0. 0.  .70710678 0.  0. 0.   0. 0.  0. 0.  0. 0.  0.
0.  0. 0.   T2g

 0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  1. 0.  0. 0.  0. 0.

*0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0.70710678 0.  0. 0.  0. 0.  0. 0.
0.70710678 0.   Eg

 0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  -0.70710678 0.  0. 0.  0. 0.  0. 0.
0.70710678 0.

 0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0.70710678 0.  0. 0.  -.70710678
0.  0. 0.

*0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0.70710678 0.  0. 0.  .70710678
0.  0. 0.   T2g

~




On Fri, Mar 27, 2020 at 9:22 PM Gavin Abo  wrote:

> Sorry, my previous advice [1] about the .cf* files appears to be incorrect.
>
> It looks like the number of .cf file will be set by the "number of
> selected atoms" and associated per iatom as shown in your case.inq file
> below.
>
> So your step below of "cp $WIENROOT/SRC_templates/case.cf_d_eg_t2g
> case.cf2" looks fine.
>
> Regarding the error, I believe with qsplit = 6, that might only work if nL
> = 1.
>
> Have you tried nL2 = 1 with just l=2 for the d orbital to have the
> case.inq below:
>
> -9.  3.  Emin Emax
>  2   number of selected atoms
>  1  -2  0  0  iatom1  qsplit1 symmetrize loro
>  2  0  1 nL1 p  d
>  2  6  0  0  iatom2  qsplit2 symmetrize loro
>  1  2  nL2 d
>
> [1]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19798.html
> On 3/27/2020 6:11 PM, Wasim Raja Mondal wrote:
>
> Dear Prof. Blaha,
> Thank you for your reply. I understand now the
> space group and also no the unitary transformation for the V2O3 which I am
> giving here:
>
>a1g =  d3z2-1
>
> eg\pi 1= \sqrt(2/3) dxy + 1/sqrt(3) dxz
>
>eq\pi2 = -\sqrt(2/3) dx2-y2 -1/sqrt(3) dyz
>
> I want to use this unitary transformation. For that My case.inq file is
> given below:
>
>
> -9.  3.  Emin Emax
>  2   number of selected atoms
>  1  -2  0  0  iatom1  qsplit1 symmetrize loro
>  2  0  1 nL1 p  d
>  2  6  0  0  iatom2  qsplit2 symmetrize loro
>  4  0  1  2  3   nL2 s  p  d  f
>
> In the above file, iatom1 is oxygen and iatom2 is vanadium.
>
>
> From wien2kroot, I have copied case.cf_eg_t2g and renamed it as case.cf2. 
> Next, when I run x qtl, I am getting this error:
>
> forrtl: severe (59): list-directed I/O syntax error, unit -5, file Internal 
> List-Directed Read
>
> Image  PCRoutineLineSource
>
> qtl0043A2BB  Unknown   Unknown  Unknown
>
> qtl004577E1  Unknown   Unknown  Unknown
>
> qtl0041D392  readc_ 44  readc.f
>
> qtl0041969A  MAIN__330  qtlmain.f
>
> qtl004046E2  Unknown   Unknown  Unknown
>
> libc-2.17.so   2B7E158E2505  __libc_start_main Unknown  Unknown
>
> qtl004045E9  Unknown   Unknown  Unknown
>
> 0.011u 0.013s 0:00.02 100.0%  0+0k 0+32io 0pf+0w
>
> error: command   /usr/local/wien2k-19.1/qtl qtl.def   failed
>
> Should I have to edit new2.cif file according to my unitary matrix as I 
> described above my a1g,eg\pi,eg\sigma? I am using wien2k 19.1
>
> Thanking you
>
> Wasim
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

[Wasim Raja Mondal]

Dear Prof. Blaha,
Thank you for your reply. I understand now the
space group and also no the unitary transformation for the V2O3 which I am
giving here:

   a1g =  d3z2-1

eg\pi 1= \sqrt(2/3) dxy + 1/sqrt(3) dxz

   eq\pi2 = -\sqrt(2/3) dx2-y2 -1/sqrt(3) dyz

I want to use this unitary transformation. For that My case.inq file is
given below:


-9.  3.  Emin Emax
 2   number of selected atoms
 1  -2  0  0  iatom1  qsplit1 symmetrize loro
 2  0  1 nL1 p  d
 2  6  0  0  iatom2  qsplit2 symmetrize loro
 4  0  1  2  3   nL2 s  p  d  f


In the above file, iatom1 is oxygen and iatom2 is vanadium.

>From wien2kroot, I have copied case.cf_eg_t2g and renamed it as
case.cf2. Next, when I run x qtl, I am getting this error:


forrtl: severe (59): list-directed I/O syntax error, unit -5, file
Internal List-Directed Read

Image  PCRoutineLine
Source

qtl0043A2BB  Unknown   Unknown  Unknown

qtl004577E1  Unknown   Unknown  Unknown

qtl0041D392  readc_ 44  readc.f

qtl0041969A  MAIN__330  qtlmain.f

qtl004046E2  Unknown   Unknown  Unknown

libc-2.17.so   2B7E158E2505  __libc_start_main Unknown  Unknown

qtl004045E9  Unknown   Unknown  Unknown

0.011u 0.013s 0:00.02 100.0%0+0k 0+32io 0pf+0w

error: command   /usr/local/wien2k-19.1/qtl qtl.def   failed



Should I have to edit new2.cif file according to my unitary matrix as
I described above my a1g,eg\pi,eg\sigma? I am using wien2k 19.1


Thanking you


Wasim






On Thu, Mar 26, 2020 at 3:59 AM Peter Blaha 
wrote:

> Wien2k will automatically calculate the symmetry related splitting of
> the d-states.
>
> Example 1: Octahedral (cubic) symmetry:  WIEN2k sets ISPLIT=2 in
> case.struct during initialization. This symmetry was detected by x
> symmetry and you can find the proper point group of your atoms in
> case.outputs.
> Because of the ISPLIT=2, when you run   x lapw2 -qtl, the case.qtl file
> will automatically contain for an atom with eg. Oh symmetry:
> s,p,d,d-eg,d-t2g,f
>
> Please look at the header of case.qtl, where it tells you the
> decomposition of the states
>
> Example 2.: hexagonal symmetry (as in hcp Zn,Be or Mg) In case.outputs
> you find:
> pointgroup is -6m2, leading to ISPLIT=4 (see UG for definitions of ISPLIT)
> and the header of case.qtl givs:
> s,p,pz,pxy,d,d-z2,(d-xy,dx2-y2),(d-xz,dyz),f
> So the p-states have been automatically splitted into pz and px+py,
> while the 5 dstates are splitted into 3 groups, one 1-dimensional and 2
> 2-dimensional irreducible representations. Wien2k does not give you the
> "label" of the irrep (like A1g or Eg) as you are looking for, but use a
> good "group-theory character table" for pointgroup -6m2 and you will
> find the "name of the representation" (A1g,..) and the corresponding
> "basis functions" (z, x+y; z**2, xz,xz, ..) so that you can make the
> corresponding asignment between or splitted partial charges and the
> "labels".
>
> More complicated is the calculation of "approximate symmetries" (like
> eg-t2g) in a distorted octahedron), because in that case WIEN2k cannot
> do it automatically for you, but you can combine the single orbitals in
> the PROPER coordinate system yourself. In this case the x qtl program
> can be useful since it allows to calculate the PDOS in a rotated
> coordinate frame pointing into your "approximate octahedron".
>
> PS: In corundum structure, usually it also has ISPLIT=4 and the d-z2
> orbital corresponds to A1g
>
>
> Am 26.03.2020 um 01:31 schrieb Wasim Raja Mondal:
> > Dear Wien2k experts,
> >I am doing DOS calculation to
> > reproduce some data for V2O3 corundum trigonal structure. In this
> > distorted structure octahedra of oxygen atoms, d orbital should be split
> > into single degenerate a1g and double degenerate eg. I have calculated
> > projected density of states and I am not finding that. So, I have
> > realized that I have to use rotation and for that I want to use QTL
> > program. So far, I have done following steps:
> >
> >1. x cif2struct
> >
> >2. init_lapw
> >
> >   3. run_lapw
> >
> >  4.  edited   case.inq  and used the option qsplit=6
> >
> > 5. copied templet for case_cf_eg_t2g in my directory.
> > 6. cp case_cf_eg_t2g to case_cf2 since my ato

Re: [Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

[Wasim Raja Mondal]

Hi Gavin,
  Glad to hear from you. I am able to remove the error. Now it
is asking as following:

 (C)2008 by Morteza Jamal



#  #

 Configures and creates case3.int

#  #




atom 1 is O

atom 2 is V


*** For Total DOS type 'total' ***


*** For finishing type 'end' ***


Enter the index of the atom for which you want to plot the DOS?
(default:total) 2

Select PDOS for V from: projected dos,user own unitary transformation (give
a comma-separated list).





what should I give now?

On Wed, Mar 25, 2020 at 10:42 PM Gavin Abo  wrote:

> Disclaimer: I'm not an expert on qtl, but maybe the following can help.
>
> Step 4 - What else did you put in case.inq besides 6 for QSPLIT on line 3?
>
> 1 for natom on line 2?
>
> 2 for iatom on line 3?
>
> 1 2 nL1 d on line 4 set for only d orbital?
>
> Step 5 - case.cf_d_eg_t2g is labeled for eg.  It looks like you need to
> manually adjust the file for a1g.  Currently, I cannot help you with that
> as I don't know what the unitary transformation matrix would be for that.
> If someone else in the list knows, perhaps they will respond.  Though,
> obtaining the appropriate unitary transformation matrix seemed to be left
> to the WIEN2k user (scientific researcher) to determine [2,3].
>
> Step 6 - Is your Linux terminal command correct for "cp"?  I would expect
> it to be something similar to:
>
> cp $WIENROOT/SRC_templates/case.cf_d_eg_t2g V2O3.cf1
>
> For nL1 = 1 above, I think UG (User Guide of WIEN2k 19.1, section 8.22.2,
> page 192 [1]) describes that you would need to use .cf1 file.
>
> 2 1 2 nL1 p d on line 4 instead as an example, I think UG describes need
> to have .cf1 file for p orbital and .cf2 file for d orbital.
>
> Step 7 - What is the error message? Someone might have been able to
> suggest a solution if the error message had been provided.
> [1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
> [2]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15958.html
> [3]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09768.html
>
> On 3/25/2020 6:31 PM, Wasim Raja Mondal wrote:
>
> Dear Wien2k experts,
>   I am doing DOS calculation to reproduce
> some data for V2O3 corundum trigonal structure. In this distorted structure
> octahedra of oxygen atoms, d orbital should be split into single degenerate
> a1g and double degenerate eg. I have calculated projected density of states
> and I am not finding that. So, I have realized that I have to use rotation
> and for that I want to use QTL program. So far, I have done following steps:
>
>   1. x cif2struct
>
>   2. init_lapw
>
>  3. run_lapw
>
> 4.  edited   case.inq  and used the option qsplit=6
>
>5. copied templet for case_cf_eg_t2g in my directory.
>
>6. cp case_cf_eg_t2g to case_cf2 since my atom number V is assigned as 2
>
>   7. Getting error.
>
>
> Can you suggest any solution? Is this the way to project d to a1g and eg?
>
> Thanks in advance
> Wasim
>
>
> On Wed, Mar 25, 2020 at 1:49 PM Wasim Raja Mondal 
> wrote:
>
>> Dear expert,
>>I am trying to project out t2g and a1g states of V d
>> orbitals. For that I want to use qtl program for DOS calculation. I am
>> chosing QSPLIT=6 for unitary transformation. For that I copied templet as
>> case.cf_d_eg_t2g .
>>
>> Can you please suggest me how can I proceed next?
>>
>>
>>
>> Thanks
>>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

[Wasim Raja Mondal]

Dear Wien2k experts,
  I am doing DOS calculation to reproduce
some data for V2O3 corundum trigonal structure. In this distorted structure
octahedra of oxygen atoms, d orbital should be split into single degenerate
a1g and double degenerate eg. I have calculated projected density of states
and I am not finding that. So, I have realized that I have to use rotation
and for that I want to use QTL program. So far, I have done following steps:

  1. x cif2struct

  2. init_lapw

 3. run_lapw

4.  edited   case.inq  and used the option qsplit=6

   5. copied templet for case_cf_eg_t2g in my directory.

   6. cp case_cf_eg_t2g to case_cf2 since my atom number V is assigned as 2

  7. Getting error.


Can you suggest any solution? Is this the way to project d to a1g and eg?

Thanks in advance
Wasim


On Wed, Mar 25, 2020 at 1:49 PM Wasim Raja Mondal 
wrote:

> Dear expert,
>I am trying to project out t2g and a1g states of V d
> orbitals. For that I want to use qtl program for DOS calculation. I am
> chosing QSPLIT=6 for unitary transformation. For that I copied templet as
> case.cf_d_eg_t2g .
>
> Can you please suggest me how can I proceed next?
>
>
>
> Thanks
>
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

[Wasim Raja Mondal]

Dear expert,
   I am trying to project out t2g and a1g states of V d
orbitals. For that I want to use qtl program for DOS calculation. I am
chosing QSPLIT=6 for unitary transformation. For that I copied templet as
case.cf_d_eg_t2g .

Can you please suggest me how can I proceed next?



Thanks
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Error in wien2wannier for spin orbit coupling case

[wasim raja Mondal]

Dear Niraj,
  Have you change symmetry operation 1 before running init_w2w?

Thanks
wasim

On Thu, Jun 30, 2016 at 11:34 PM, Niraj Aryal 
wrote:

> Dear Elias
> Thank you for your reply.
> This is full error message I get when I run x w2w -up -so -p
>
> forrtl: severe (39): error during read, unit 9, file
> /home/aryal/work_wein2k/lapw/Zr2Te2P/wannier/./wannier.vectorsoup_1
> Image  PCRoutineLine
> Source
> w2wc   0043CB33  Unknown   Unknown  Unknown
> w2wc   00465A44  Unknown   Unknown  Unknown
> w2wc   00429D82  read_vec_  52
> read_vec.f
> w2wc   004238FD  MAIN__159  main.f
> w2wc   00403B9E  Unknown   Unknown  Unknown
> libc.so.6  0037F501ED5D  Unknown   Unknown  Unknown
> w2wc   00403AA9  Unknown   Unknown  Unknown
> 0.042u 0.037s 0:00.09 77.7%0+0k 24+32io 0pf+0w
>
>
> However, the program runs smoothly in serial version!
>
> Also as I said here:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14497.html
> ,
>  I get no error at all when I consider bands starting from band index 1!
>
>
>
> On Wed, Jun 29, 2016 at 12:02 PM, Elias Assmann 
> wrote:
>
>> Dear Niraj Aryal,
>>
>> Sorry for the delayed reply.  I will give my two Euro cents on your
>> report below.  If you have solved the problem in the meantime, please
>> tell us what it was.
>>
>> On 06/15/2016 06:37 AM, Niraj Aryal wrote:
>> > The crystal I am working is Zr2Te2P which has rhombohedral lattice
>> > structure and has inversion symmetry. First I performed spin polarized
>> > with spin orbit coupling DFT calculation and as per the direction in the
>> > manual of w2w, I performed following steps:
>> >
>> >  ->prepare_w2wdir dft_dir wannier_dir
>> >
>> > ->cd wannier_dir ; then init_w2w
>> >
>> > -> x lapw1 -up -p ; x lapw1 -dn -p
>> >
>> > -> x lapwso -up -p
>> >
>> >  -> x w2w -up -so -p
>>
>> This appears to be correct.
>>
>> > /forrtl: severe (39): error during read, unit 9, file
>> wannier.vectorsoup_1/
>>
>> This is not a lot of information to go by.  Are there no other messages?
>>
>> Does the same thing happen in a non-parallelized calculation?  (If
>> necessary use fewer k-points, smaller RKmax etc.)
>>
>>
>> Elias
>>
>>
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
>
>
> --
> With regards
>
> Niraj Aryal
> Grad. Student
> Florida State University
> Tallahassee, Florida-32304
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] disorder structure calculation

[wasim raja Mondal]

Dear users and experts,

  I am dealing with structure where two atoms can occupy at  same
position because of disorder. Atomic position in the unite cell is given
below:

Se Se 0.00 0.3582 0.241
Sb1 Sb0.00 0.1183 0.259
T11  Tl 0.00 0.1183 0.259

Do you have any suggestion how can I give position in the wien2k structure
file?


Regards
wasim
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] error in monoclinic optimization

[wasim raja Mondal]

I was running with wien2k_14. I have reproduced the same error with
wien2k_13. My structure file is given below:


TlSbSe2
P   LATTICE,NONEQUIV.ATOMS:  8 4_P21
MODE OF CALC=RELA unit=ang
 17.093770  7.742211 23.902777 90.00110.39 90.00
ATOM  -1: X=0.0538 Y=0.0113 Z=0.8551
  MULT= 2  ISPLIT= 8
  -1: X=0.9462 Y=0.5113 Z=0.1449
Tl NPT=  781  R0=0.0500 RMT=2.5000   Z: 81.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -2: X=0.0613 Y=0.0070 Z=0.3959
  MULT= 2  ISPLIT= 8
  -2: X=0.9387 Y=0.5070 Z=0.6041
Se NPT=  781  R0=0.5000 RMT=2.3600   Z: 34.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -3: X=0.1878 Y=0.0044 Z=0.6125
  MULT= 2  ISPLIT= 8
  -3: X=0.8122 Y=0.5044 Z=0.3875
Sb NPT=  781  R0=0.1000 RMT=2.4800   Z: 51.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -4: X=0.2085 Y=0.0040 Z=0.1079
  MULT= 2  ISPLIT= 8
  -4: X=0.7915 Y=0.5040 Z=0.8921
Se NPT=  781  R0=0.5000 RMT=2.3600   Z: 34.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -5: X=0.3148 Y=0.4990 Z=0.3595
  MULT= 2  ISPLIT= 8
  -5: X=0.6852 Y=0.9990 Z=0.6405
Tl NPT=  781  R0=0.0500 RMT=2.5000   Z: 81.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -6: X=0.4190 Y=0.5080 Z=0.1113
  MULT= 2  ISPLIT= 8
  -6: X=0.5810 Y=0.0080 Z=0.8887
Sb NPT=  781  R0=0.1000 RMT=2.4800   Z: 51.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -7: X=0.6053 Y=0. Z=0.3816
  MULT= 2  ISPLIT= 8
  -7: X=0.3947 Y=0.5000 Z=0.6184
Se NPT=  781  R0=0.5000 RMT=2.3600   Z: 34.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -8: X=0.6558 Y=0.0080 Z=0.1051
  MULT= 2  ISPLIT= 8
  -8: X=0.3442 Y=0.5080 Z=0.8949
Se NPT=  781  R0=0.5000 RMT=2.3600   Z: 34.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
   2  NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
   1
-1 0 0 0.
 0 1 0 0.5000
 0 0-1 0.
   2









On Wed, Apr 8, 2015 at 5:05 PM, Lyudmila Dobysheva lyuk...@mail.ru wrote:

 On 08.04.2015 14:06, wasim raja Mondal wrote:

   I think structure is correct because it has run successfully
 in quantum espresso. In the initialization I am getting this warning:
   Commandline: *x symmetry *
 Program input is: **
   alpha(2) .gt. 91.0; reset to 90.1
 Is it reason for the error? How can I find alpha(2)? In which file?


 I don't know.

 On Wed, Apr 8, 2015 at 1:05 PM, Lyudmila Dobysheva lyuk...@mail.ru
 wrote:

 1) take the earliest version of WIEN


 Of course, I meant here the most fresh version, the last one.

  2) make a fresh directory and copy there the last struct and
 initialization files, reproduce the error under fresh WIEN,
 play with parameters in order to clear the problem,
 3) meanwhile, search the mailing list with the words SECLR4 - Error
 and see how it was solved earlier
 4) send us more information if you fail.

 You may also try slightly different lattice parameters, with a hope
 that this will help.
 By the way, make x nn and check if there is no overlapping for
 this struct file.


   Lyudmila Dobysheva
 --
 Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
 426001 Izhevsk, ul.Kirova 132
 RUSSIA
 --
 Tel.:7(3412) 432045(office), 722529(Fax)
 E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office)
 lyuk...@gmail.com (home)
 Skype:  lyuka17 (home), lyuka18 (office)
 http://ftiudm.ru/content/view/25/103/lang,english/
 --
 ___
 Wien mailing list

Re: [Wien] error in monoclinic optimization

[wasim raja Mondal]

Hi,
 I think structure is correct because it has run successfully in
quantum espresso. In the initialization I am getting this warning:
 Commandline: *x symmetry *
Program input is: **

 alpha(2) .gt. 91.0; reset to 90.1
0.0u 0.0s 0:00.00 0.0% 0+0k 0+48io 0pf+0w


Is it reason for the error? How can I find alpha(2)? In which file?


Regards

wasim





On Wed, Apr 8, 2015 at 1:05 PM, Lyudmila Dobysheva lyuk...@mail.ru wrote:

 On 08.04.2015 09:55, wasim raja Mondal wrote:

 SECLR4 - Error


 Such an error in older versions of WIEN had appeared sometimes because of
 (IMHO) unexpected orthogonality of basis which, maybe occasionally,
 appeared when one reduced interatomic distances.
 I would make the following:
 1) take the earliest version of WIEN
 2) make a fresh directory and copy there the last struct and
 initialization files, reproduce the error under fresh WIEN,
 play with parameters in order to clear the problem,
 3) meanwhile, search the mailing list with the words SECLR4 - Error and
 see how it was solved earlier
 4) send us more information if you fail.

 You may also try slightly different lattice parameters, with a hope that
 this will help.
 By the way, make x nn and check if there is no overlapping for this
 struct file.

 Best wishes
   Lyudmila Dobysheva
 --
 Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
 426001 Izhevsk, ul.Kirova 132
 RUSSIA
 --
 Tel.:7(3412) 432045(office), 722529(Fax)
 E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office)
 lyuk...@gmail.com (home)
 Skype:  lyuka17 (home), lyuka18 (office)
 http://ftiudm.ru/content/view/25/103/lang,english/
 --

 ___
 Wien mailing list
 Wien@zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
 wien@zeus.theochem.tuwien.ac.at/index.html

___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] error in monoclinic optimization

[wasim raja Mondal]

Dear wien2k user,
   I am doing monoclinic optimization option 7. I
have chosen uption 7, structure 15 and change as 1%. It has run upto 10
structure then it stopped with the following error message:

final_cal.vnsdn - ./final_cal_mon__10.0_default.vnsdn
   final_cal.r2v - ./final_cal_mon__10.0_default.r2v
   final_cal.r2vdn - ./final_cal_mon__10.0_default.r2vdn

broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, vsp*, vns*, scf,
struct and input files saved under ./final_cal_mon__10.0_default

running dstart in single mode
DSTART ENDS
5.8u 0.0s 0:05.85 99.6% 0+0k 0+31328io 0pf+0w
0.5u 0.0s 0:00.58 100.0% 0+0k 0+16824io 0pf+0w
clmextrapol_lapw has generated a new final_cal.clmsum
hup: Command not found.
 LAPW0 END
SECLR4 - Error

   stop error
ERROR status in final_cal_mon__11.0




Regards
wasim
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] error in monoclinic optimization

[wasim raja Mondal]

Dear wien2k experts,
I am doing optimization of monoclinic
structure. I am getting  error.

 Firsrt attempt: I did reduction of RMT of 9% in initialization
and give 1% change of mono clinic optimization. I got error in 11 th
structure.

Second attempt: I did 1% reduction of RMT and 0.5% change in a
in monoclinic optimization. I got error in 11 th structure.

 third attempt: I did 5% reduction of RMT in initialization and
give 1% change in monoclinic optimization. I got error in 11 th structure.


 Every time I am getting same error which is given below:

   final_cal.vnsup - ./final_cal_mon__10.0_default.vnsup
   final_cal.vnsdn - ./final_cal_mon__10.0_default.vnsdn
   final_cal.r2v - ./final_cal_mon__10.0_default.r2v
   final_cal.r2vdn - ./final_cal_mon__10.0_default.r2vdn

broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, vsp*, vns*, scf,
struct and input files saved under ./final_cal_mon__10.0_default

running dstart in single mode
DSTART ENDS
5.8u 0.0s 0:05.86 99.6% 0+0k 0+31328io 0pf+0w
0.5u 0.0s 0:00.60 98.3% 0+0k 0+16872io 0pf+0w
clmextrapol_lapw has generated a new final_cal.clmsum
hup: Command not found.
 LAPW0 END
SECLR4 - Error

   stop error
ERROR status in final_cal_mon__11.0





Regards
wasim










On Wed, Apr 8, 2015 at 12:15 AM, wasim raja Mondal wasimr.mon...@gmail.com
wrote:

 Dear Gavin,
As you suggested I tried with two possibilities.


 Previously I did reduction of RMT 9% in intialization and give 1% change
 of a in the mono clinic optimization. I got error 11 th structure.

 second attempt: I did 1% reduction of RMT and 0.5% change in a in
 monoclinic optimization . I got error in 11 th structure.

 third attempt: I did 5% reduction of RMT in intialization and give 1%
 change in a in monoclinic optimization. I got error in 11 th structure.

 If you have any suggestion, help me.

 Regards
 wasim



 On Tue, Apr 7, 2015 at 9:18 PM, Gavin Abo gs...@crimson.ua.edu wrote:

  The SECLR4 error can be due to a problem with the struct file [
 http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01225.html
 ].  In your case, it seems to be for the struct file of the 11th
 structure.  Since you are changing the structure for the optimization, the
 change to the structure may be too much.  If the problem is due to bad RMT
 values, you may have to adjust the RMT values of the initial structure so
 that you have good RMT values for all structure changes.  If the problem is
 because the structure has been distorted too much, you could start over
 with the initial structure and see if a smaller structure change like 0.1%
 or 0.5% will work instead of 1%.


 On 4/7/2015 2:05 AM, wasim raja Mondal wrote:

   Dear wien2k user,
 I am doing monoclinic optimization option 7.
 I have chosen uption 7, structure 15 and change as 1%. It has run upto 10
 structure then it stopped with the following error message:

 final_cal.vnsdn - ./final_cal_mon__10.0_default.vnsdn
final_cal.r2v - ./final_cal_mon__10.0_default.r2v
final_cal.r2vdn - ./final_cal_mon__10.0_default.r2vdn

 broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, vsp*, vns*,
 scf, struct and input files saved under ./final_cal_mon__10.0_default

 running dstart in single mode
 DSTART ENDS
 5.8u 0.0s 0:05.85 99.6% 0+0k 0+31328io 0pf+0w
 0.5u 0.0s 0:00.58 100.0% 0+0k 0+16824io 0pf+0w
 clmextrapol_lapw has generated a new final_cal.clmsum
 hup: Command not found.
  LAPW0 END
 SECLR4 - Error

stop error
 ERROR status in final_cal_mon__11.0




  Regards
  wasim


 ___
 Wien mailing 
 listw...@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 SEARCH the MAILING-LIST at:  
 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html




___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] wien2wannier interface

[wasim raja Mondal]

Hi Ellias,
 Going through the script, I found it is related with case.

Regards
wasim

On Wed, Mar 11, 2015 at 5:20 PM, Elias Assmann elias.assm...@gmail.com
wrote:

 Glad you could solve the problem.

 Could you clarify what happened?  If a bug like this exists in the current
 version of wplot2xsf, I would like to fix it.


 Elias


 On 03/11/2015 09:33 AM, wasim raja Mondal wrote:

 Hi Kyhon,
  Just now I have solved the issue this way. Thanks a lot.

 Regards
 wasim

 On Wed, Mar 11, 2015 at 2:01 PM, Kyohn Ahn kyohn1...@gmail.com
 mailto:kyohn1...@gmail.com wrote:

 Hi, Mondal.

 Could you try to delete _ in the name of your files?
 for example..,
 [abc_qwe.vector] → [abcqwe.vector]

 I had a similar experience to you (for old version of w2wan).

 Have a nice day.!

 - Kyohn

 ___
 Wien mailing list
 Wien@zeus.theochem.tuwien.ac.at mailto:Wien@zeus.theochem.
 tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 SEARCH the MAILING-LIST at:
 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.
 at/index.html




 ___
 Wien mailing list
 Wien@zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
 wien@zeus.theochem.tuwien.ac.at/index.html


 ___
 Wien mailing list
 Wien@zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
 wien@zeus.theochem.tuwien.ac.at/index.html

___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] wien2wannier interface

[wasim raja Mondal]

yes, but for newer version 1.0,  I am using wplot2xsf. I have attached two
file.


On Tue, Mar 10, 2015 at 5:05 PM, Elias Assmann elias.assm...@gmail.com
wrote:

 On 03/10/2015 10:09 AM, wasim raja Mondal wrote:

 *xsfAll.sh subdir_final*


 If you are using wien2wannier 1.0 now, note that xsfAll.sh is no longer
 part of that.  The new version of wplot2xsf can convert all your plots in
 one step.

 ___
 Wien mailing list
 Wien@zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
 wien@zeus.theochem.tuwien.ac.at/index.html



subdir_final.psiarg.tar.gz
Description: GNU Zip compressed data
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] wien2wannier interface

[wasim raja Mondal]

Hi Kyhon,
Just now I have solved the issue this way. Thanks a lot.

Regards
wasim

On Wed, Mar 11, 2015 at 2:01 PM, Kyohn Ahn kyohn1...@gmail.com wrote:

 Hi, Mondal.

 Could you try to delete _ in the name of your files?
 for example..,
 [abc_qwe.vector] → [abcqwe.vector]

 I had a similar experience to you (for old version of w2wan).

 Have a nice day.!

 - Kyohn

 ___
 Wien mailing list
 Wien@zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 SEARCH the MAILING-LIST at:
 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] error in wannier function plotting with wien2wannier

[wasim raja Mondal]

Dear Ellias,
I have a doubt thet my mail is sent or not. I am
sending you again. I am facing following problem


 My case is subdir_final.

 I am able to produce the following

   *write_wplotdef subdir_final*


*write_wplotin subdir_final*
   *prepare_plots.sh subdir_final*

   I have got the following files:

subdir_final_1.psiarg


subdir_final_1.psink


subdir_final_2.psiarg


subdir_final_2.psink


subdir_final_3.psiarg

   subdir_final_3.psink

 * xsfAll.sh subdir_final*
  I have got the following files:
  subdir_final_1.xsf.gz
  subdir_final_2.xsf.gz
  subdir_final_3.xsf.gz

  When I open these file in xcrysden, I am not finding anything.
 I gunzip one file

* gunzip subdir_final_1.xsf.gz*
 Inside this file it is showing

  [E] Could not find file subdir_final_final.psink





version1:
  To transform xsf file I use the command

   * wplot2xsf subdir_final*

   I am getting following error message

  Traceback (most recent call last):
  File /home/wasim/wien2k_14_installation/wplot2xsf, line 112, in module
args = parser.parse_args()
  File /usr/lib/python2.7/argparse.
py, line 1688, in parse_args
args, argv = self.parse_known_args(args, namespace)
  File /usr/lib/python2.7/argparse.py, line 1720, in parse_known_args
namespace, args = self._parse_known_args(args, namespace)
  File /usr/lib/python2.7/argparse.py, line 1929, in _parse_known_args
stop_index = consume_positionals(start_index)
  File /usr/lib/python2.7/argparse.py, line 1885, in consume_positionals
take_action(action, args)
  File /usr/lib/python2.7/argparse.py, line 1778, in take_action
argument_values = self._get_values(action, argument_strings)
  File /usr/lib/python2.7/argparse.py, line 2218, in _get_values
value = [self._get_value(action, v) for v in arg_strings]
  File /usr/lib/python2.7/argparse.py, line 2233, in _get_value
result = type_func(arg_string)
  File /home/wasim/wien2k_14_installation/wplot2xsf, line 58, in
int_or_file
else:return open(x)
IOError: [Errno 2] No such file or directory: 'subdir_final'
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] wien2wannier interface

[wasim raja Mondal]

Dear Ellias,
 Thanks. yes that issue is solved. I am facing problem
which is described below


 My case is subdir_final.
 I am able to produce the following

   *write_wplotdef subdir_final*


*write_wplotin subdir_final*
   *prepare_plots.sh subdir_final*

   I have got the following files:

subdir_final_1.psiarg


subdir_final_1.psink


subdir_final_2.psiarg


subdir_final_2.psink


subdir_final_3.psiarg

   subdir_final_3.psink

 * xsfAll.sh subdir_final*
  I have got the following files:
  subdir_final_1.xsf.gz
  subdir_final_2.xsf.gz
  subdir_final_3.xsf.gz

  When I open these file in xcrysden, I am not finding anything.
 I gunzip one file

* gunzip subdir_final_1.xsf.gz*
 Inside this file it is showing

  [E] Could not find file subdir_final_final.psink





version1:
  To transform xsf file I use the command

   * wplot2xsf subdir_final*

   I am getting following error message

  Traceback (most recent call last):
  File /home/wasim/wien2k_14_
installation/wplot2xsf, line 112, in module
args = parser.parse_args()
  File /usr/lib/python2.7/argparse.py, line 1688, in parse_args
args, argv = self.parse_known_args(args, namespace)
  File /usr/lib/python2.7/argparse.py, line 1720, in parse_known_args
namespace, args = self._parse_known_args(args, namespace)
  File /usr/lib/python2.7/argparse.py, line 1929, in _parse_known_args
stop_index = consume_positionals(start_index)
  File /usr/lib/python2.7/argparse.py, line 1885, in consume_positionals
take_action(action, args)
  File /usr/lib/python2.7/argparse.py, line 1778, in take_action
argument_values = self._get_values(action, argument_strings)
  File /usr/lib/python2.7/argparse.py, line 2218, in _get_values
value = [self._get_value(action, v) for v in arg_strings]
  File /usr/lib/python2.7/argparse.py, line 2233, in _get_value
result = type_func(arg_string)
  File /home/wasim/wien2k_14_installation/wplot2xsf, line 58, in
int_or_file
else:return open(x)
IOError: [Errno 2] No such file or directory: 'subdir_final'

On Tue, Mar 10, 2015 at 1:44 PM, Elias Assmann elias.assm...@gmail.com
wrote:

 On 03/09/2015 04:52 PM, wasim raja Mondal wrote:

 Hi Ellias,
Thanks. In 1.0 version when I am using write_inwf , it
 tells to give
 next proj. (3 to go; Ctrl-D if done)? V 2
 didn't catch that: SITE and ORB must be given


 This is a question that the ‘-h’ switch of write_inwf (or the wien2wanner
 user's guide) should really answer.  Please look at that again, and if it
 does not become clear, get back to me and tell me what you intend “V 2” to
 mean.


 Elias


 what I have to give for SrVO3?

 Regards
 wasim

 On Mon, Mar 9, 2015 at 8:06 PM, Elias Assmann elias.assm...@gmail.com
 mailto:elias.assm...@gmail.com wrote:

 Hi Wasim,

 Of course it is possible to produce plots (in psink+psiarg but also
 xsf format) using pre-1.0 wien2wannier (the last version was 0.97).
 If the problem is really the conversion to xsf, you should also be
 able to use the wplot2xsf script from the new wien2wannier version
 to do this conversion, regardless of where your psink/psiarg files
 came from. (That script is one of the things that changed a lot)

 However, I would recommend upgrading to Wien2k 14.2.  This is of
 course the standard advice, but I think it applies especially to
 wien2wannier since so much has changed from 0.x to 1.0, and it is
 probably more trouble than it would ever be worth to “backport”
 wien2wannier 1.0 to Wien2k 13.

  Elias



 On 03/09/2015 02:27 PM, wasim raja Mondal wrote:

 Dear Ellias,
I was using wien2k version 13 and
 wien2wannier version
 0.96. With this version of wienwannier interface I am not able
 to plot
 wannier function. I am using SrVO3 example. I able to create
  case
 m.psiarg and case.psink but not creat XSF file to visualize in
 xcrsden.
 So my question is following


 1. Is this bugs with version 0.96 of wien2wannier interface?

 2. I have to install new veriosn (1.0)? If yes, then I have to
 install
 wienk_14? With wien2k_14 , wien2k_wannier interface will be
 automatically install? Wannier90 also? or I have to install
 separately
 install wannier90?


 3. Is it possible to install this interface with wanneir13?


 Regards
 wasim


 _
 Wien mailing list
 w...@zeus.theochem.tuwien.ac.__at
 mailto:Wien@zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien
 http

[Wien] wien2wannier interface

[wasim raja Mondal]

Dear Ellias,
 I was using wien2k version 13 and wien2wannier version
0.96. With this version of wienwannier interface I am not able to plot
wannier function. I am using SrVO3 example. I able to create   case
m.psiarg and case.psink but not creat XSF file to visualize in xcrsden. So
my question is following


1. Is this bugs with version 0.96 of wien2wannier interface?

2. I have to install new veriosn (1.0)? If yes, then I have to install
wienk_14? With wien2k_14 , wien2k_wannier interface will be automatically
install? Wannier90 also? or I have to install separately install wannier90?


3. Is it possible to install this interface with wanneir13?


Regards
wasim
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] wien2wannier interface

[wasim raja Mondal]

Hi Ellias,
  Thanks. In 1.0 version when I am using write_inwf , it tells
to give
next proj. (3 to go; Ctrl-D if done)? V 2
didn't catch that: SITE and ORB must be given

what I have to give for SrVO3?

Regards
wasim

On Mon, Mar 9, 2015 at 8:06 PM, Elias Assmann elias.assm...@gmail.com
wrote:

 Hi Wasim,

 Of course it is possible to produce plots (in psink+psiarg but also xsf
 format) using pre-1.0 wien2wannier (the last version was 0.97).  If the
 problem is really the conversion to xsf, you should also be able to use the
 wplot2xsf script from the new wien2wannier version to do this conversion,
 regardless of where your psink/psiarg files came from. (That script is one
 of the things that changed a lot)

 However, I would recommend upgrading to Wien2k 14.2.  This is of course
 the standard advice, but I think it applies especially to wien2wannier
 since so much has changed from 0.x to 1.0, and it is probably more trouble
 than it would ever be worth to “backport” wien2wannier 1.0 to Wien2k 13.

 Elias



 On 03/09/2015 02:27 PM, wasim raja Mondal wrote:

 Dear Ellias,
   I was using wien2k version 13 and wien2wannier version
 0.96. With this version of wienwannier interface I am not able to plot
 wannier function. I am using SrVO3 example. I able to create   case
 m.psiarg and case.psink but not creat XSF file to visualize in xcrsden.
 So my question is following


 1. Is this bugs with version 0.96 of wien2wannier interface?

 2. I have to install new veriosn (1.0)? If yes, then I have to install
 wienk_14? With wien2k_14 , wien2k_wannier interface will be
 automatically install? Wannier90 also? or I have to install separately
 install wannier90?


 3. Is it possible to install this interface with wanneir13?


 Regards
 wasim


 ___
 Wien mailing list
 Wien@zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
 wien@zeus.theochem.tuwien.ac.at/index.html


 ___
 Wien mailing list
 Wien@zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
 wien@zeus.theochem.tuwien.ac.at/index.html

___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] wien2wannier interface

[wasim raja Mondal]

Hi,
 In wein2k_14 version, wannier90 also compiled with wien2k?
At the stage of wanner90.x -pp
I am getting this error
/home/wien2k_14_installation/wannier90: line 156: wannier90.x: command not
found
0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w

I have to separately download and install wannier90 and add the path in
bashrc?


On Mon, Mar 9, 2015 at 9:22 PM, wasim raja Mondal wasimr.mon...@gmail.com
wrote:

 Hi Ellias,
   Thanks. In 1.0 version when I am using write_inwf , it tells
 to give
 next proj. (3 to go; Ctrl-D if done)? V 2
 didn't catch that: SITE and ORB must be given

 what I have to give for SrVO3?

 Regards
 wasim

 On Mon, Mar 9, 2015 at 8:06 PM, Elias Assmann elias.assm...@gmail.com
 wrote:

 Hi Wasim,

 Of course it is possible to produce plots (in psink+psiarg but also xsf
 format) using pre-1.0 wien2wannier (the last version was 0.97).  If the
 problem is really the conversion to xsf, you should also be able to use the
 wplot2xsf script from the new wien2wannier version to do this conversion,
 regardless of where your psink/psiarg files came from. (That script is one
 of the things that changed a lot)

 However, I would recommend upgrading to Wien2k 14.2.  This is of course
 the standard advice, but I think it applies especially to wien2wannier
 since so much has changed from 0.x to 1.0, and it is probably more trouble
 than it would ever be worth to “backport” wien2wannier 1.0 to Wien2k 13.

 Elias



 On 03/09/2015 02:27 PM, wasim raja Mondal wrote:

 Dear Ellias,
   I was using wien2k version 13 and wien2wannier version
 0.96. With this version of wienwannier interface I am not able to plot
 wannier function. I am using SrVO3 example. I able to create   case
 m.psiarg and case.psink but not creat XSF file to visualize in xcrsden.
 So my question is following


 1. Is this bugs with version 0.96 of wien2wannier interface?

 2. I have to install new veriosn (1.0)? If yes, then I have to install
 wienk_14? With wien2k_14 , wien2k_wannier interface will be
 automatically install? Wannier90 also? or I have to install separately
 install wannier90?


 3. Is it possible to install this interface with wanneir13?


 Regards
 wasim


 ___
 Wien mailing list
 Wien@zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
 wien@zeus.theochem.tuwien.ac.at/index.html


 ___
 Wien mailing list
 Wien@zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
 wien@zeus.theochem.tuwien.ac.at/index.html



___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] presure dependent finite temperature LDA+DMFT study

[wasim raja Mondal]

Dear wien2k experts,
I want to do pressure dependent finite temperature
LDA+DMFT study.

For That I will be doing following:
   option 1:

1. First I optimize the structure with decreasing
lattice parameter.

 2. Get the pressure value (desired at T=0 K)

 3. With Gibbs program get pressure value at
T=300 K


Generally after running wien2K I run wien2wannier interface for getting
Hamiltonian and do DMFT on top that.
 This case what I will do?

option 2:
 I will get pressure T=0 running wien2K and after running
wien2wannier interface get H(K)and do DMFT on that.
 In DMFT  I can increase the temperature to T=300. So my
LDA+DMFT dos is same as experimental like T=300 and P=13 Kbar.


Please give some comment.
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] pressure dependence study

[wasim raja Mondal]

Dear wien2kexperts,
  I want to do pressure  dependence study. I want to attend
the presure 10 kbar, 13 kabr etc. I think for that I have decrease lattice
parameter and optimize the structure. Am I right? But in which output file
created pressure  will be written?

Regards
wasim
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] hup:Command not found

[wasim raja Mondal]

Hi,
 It is not error. Your calculation is correct. You can find
discussion about hup command in the mailing list.

Regards
wasim



On Wed, Jun 25, 2014 at 12:14 PM, hüsnü kara husnukar...@gmail.com wrote:

 Dear Wien Users,

 I got regular structure optimization and initialization. I wrote the
 command:

 hkara@hkara-System-Product-Name:~/Calculation/SrTiO3/a3$ *runsp_lapw -ec
 0.1 -cc 0.1 -NI -i 50*
 hup: Command not found.
  LAPW0 END
  LAPW1 END
  LAPW1 END
  LAPW2 END
  LAPW2 END
  CORE  END
  CORE  END
  MIXER END
 in cycle 2ETEST: 0   CTEST: 0
 hup: Command not found.
  LAPW0 END
  LAPW1 END
  LAPW1 END
  LAPW2 END
  LAPW2 END
  CORE  END
  CORE  END
  MIXER END
 .
 .
 .
 .
 in cycle 24ETEST: .00165000   CTEST: .027
 hup: Command not found.
  LAPW0 END
  LAPW1 END
  LAPW1 END
  LAPW2 END
  LAPW2 END
  CORE  END
  CORE  END
  MIXER END

stop


 *Why does it write hup: Command not found.?*

 --

 Hüsnü Kara

 Doktora Öğrencisi/ PhD Candidate
 Yıldız Teknik Üniversitesi/ Yildiz Technical University
 İstanbul / Turkey


 ___
 Wien mailing list
 Wien@zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 SEARCH the MAILING-LIST at:
 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] [wien2wannier] wplot error

[wasim raja Mondal]

Dear Elias,
 I also same problem in the older version. It was related
also in the number of wannier function.

Regards
wasim


On Mon, May 12, 2014 at 2:07 PM, Elias Assmann elias.assm...@gmail.comwrote:

 On 05/09/2014 10:27 PM, Kefeng Wang wrote:

 Dear All,

 I tried to follow the SrVO3 example in wien2wannier 1.0 beta2 and
 Wannier90 1.2. Everything went well until the command ‘x wplot –wf –m”
 failed. The error message  is “forrtl: severe (59): list-directed I/O
 syntax error, unit -5, file Internal List-Directed Read”. Before that, I
 compared the bandstructures and it is good. Could anybody help me out?


 Sorry, I see I was a bit too fast there -- it is an “internal read”, i.e.
 it is trying to read from a string.  My guess is that it is the ‘-m’ in
 your command line.  The option is ‘-wf M’ where M is a number; ‘-m’ is not
 a valid option.


 Elias


 ___
 Wien mailing list
 Wien@zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
 wien@zeus.theochem.tuwien.ac.at/index.html

___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Wien2Triqs TRIQS

[wasim raja Mondal]

Dear mourad
   wien2k and triqs are two different package. First you
have to start calculation with wien2k and after post processing you have to
start calculation with triqs.


Regards
wasim


On Sun, Jan 12, 2014 at 1:53 AM, mourad boujnah boujnah.mou...@gmail.comwrote:

 Dear all WIEN2K Users,

 I use the last version of wien2k  (13.1) and now i want to do my
 calculations with DMFT implemented with wien2k.
 I find two type of DMFT packages TRIQS and wien2triqs. There is a
 difference between these two packets? what is the ideal to implemented in
 the wien2k?
 Thank you all for your understanding.

 Cordially



 --
 Mourad BOUJNAH
 PhD Student in laboratory of magnetism and physics of high energy
 Faculty of Sciences in Rabat - Morocco
 Tel: *+212 **677316706*
 Email:
 *boujnah.mou...@gmail.com boujnah.mou...@gmail.com**Research is to see
 what everybody else has seen, and to think what nobody else has thought*

 ___
 Wien mailing list
 Wien@zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 SEARCH the MAILING-LIST at:
 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] error in supercell construction for constrained DFT calculation

[wasim raja Mondal]

Dear wien2k experts

I am doing constrained DFT calculation of NiO following discussion by
laurence marks in the wien2k mailing list. The following steps I have done:

(1) I have created usual NiO.struct file using crystal editor which is
following:

   NiO
F   LATTICE,NONEQUIV.ATOMS:  2225_Fm-3m
MODE OF CALC=RELA unit=bohr
  7.927000  7.927000  7.927000 90.00 90.00 90.00
ATOM  -1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 8
Ni1NPT=  781  R0=0.5000 RMT=2.3000   Z: 28.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   2: X=0.5000 Y=0.5000 Z=0.5000
  MULT= 1  ISPLIT= 8
O 2NPT=  781  R0=0.0001 RMT=1.6500   Z:  8.0
LOCAL ROT MATRIX:0.000 0.000 0.000
 0.000 0.000 0.000
 0.000 0.000 0.000
   0  NUMBER OF SYMMETRY OPERATIONS


(2) Next I have generated supercell program and getting following errors:


 Program generates supercell from a WIEN struct file.

 Filename of struct file:
NiO.struct

 Number of cells in x direction:
2
 Number of cells in y direction:
2
 Number of cells in z direction:
2
 Optional shift all atoms by the same amount (fractional coordinates).
 Please enter x shift:
2
 Please enter y shift:
2
 Please enter z shift:
2

 Current structure has lattice type F
 Enter your target lattice type: (P,B,F)
F
 Target lattice type will be F

 Supercell generated sucessfully.
 Stored in struct file:
NiO_super.struct

 You may need to replace an atom by an impurity or distort the positions,

raja@viper5:~/BaRuO3_wien2k/constr_DFT/NiO$ ls
fort.21  :log  NiO.struct  NiO.struct_ii  NiO_super.struct  nn.def
setrmt.bva  setrmt.nnshells  setrmt.outputnn  setrmt.struct
setrmt.struct_nn  setrmt.struct_setrmt
raja@viper5:~/BaRuO3_wien2k/constr_DFT/NiO$ vi NiO.struct
raja@viper5:~/BaRuO3_wien2k/constr_DFT/NiO$ init_lapw
next is setrmt
Automatic determination of RMTs. Please specify the desired RMT reduction
compared to almost touching spheres.
Typically, for a single calculation just hit enter, for force minimization
use 1-5; for volume effects you may need even larger reductions.

Enter reduction in %
0
Use old or new scheme (o/N)
N
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax
(about
  1.d-5, 20)]
 DSTMAX:   20.0
 iix,iiy,iiz   5   5   5   39.63500
   39.6350039.63500
 NAMED ATOM: Ni1   Z changed to IATNR+999 to determine equivalency
forrtl: severe (24): end-of-file during read, unit 20, file
/home/raja/BaRuO3_wien2k/constr_DFT/NiO/NiO.struct
Image  PCRoutineLine
Source
nn 004955EE  Unknown   Unknown  Unknown
nn 00494086  Unknown   Unknown  Unknown
nn 0044B462  Unknown   Unknown  Unknown
nn 0040F1BC  Unknown   Unknown  Unknown
nn 0040E6DC  Unknown   Unknown  Unknown
nn 0042F7B5  Unknown   Unknown  Unknown
nn 0042D648  Unknown   Unknown  Unknown
nn 0040597A  MAIN__218  nn.f
nn 0040349C  Unknown   Unknown  Unknown
libc.so.6  2B233B4AA76D  Unknown   Unknown  Unknown
nn 00403399  Unknown   Unknown  Unknown
0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w
error: command   /home/raja/wien2k_installation/nn nn.def   failed
atom  Z   RMT-max   RMT
Do you want to accept these radii; discard them; or rerun setRmt (a/d/r):
a
   nn(17:45:12)  specify nn-bondlength factor: (usually=2) [and
optionally dlimit, dstmax (about
  1.d-5, 20)]
2
 DSTMAX:   20.0
 iix,iiy,iiz   5   5   5   39.63500
   39.6350039.63500
 NAMED ATOM: Ni1   Z changed to IATNR+999 to determine equivalency
forrtl: severe (24): end-of-file during read, unit 20, file
/home/raja/BaRuO3_wien2k/constr_DFT/NiO/NiO.struct
Image  PCRoutineLine
Source
nn 004955EE  Unknown   Unknown  Unknown
nn 00494086  Unknown   Unknown  Unknown
nn 0044B462  Unknown   Unknown  Unknown
nn 0040F1BC  Unknown   Unknown  Unknown
nn 0040E6DC  Unknown   Unknown  Unknown
nn 0042F7B5  Unknown   Unknown  Unknown
nn 0042D648  Unknown   Unknown  Unknown
nn 0040597A  MAIN__

Re: [Wien] error in supercell construction for constrained DFT calculation

[wasim raja Mondal]

Dear Martin
   Thanks for your reply. I have tried this shift with 0 and 2 both
but I am getting same error in both cases. First time I am doing this.
Please give some suggestion.

Regards
wasim


On Mon, Jul 15, 2013 at 2:52 PM, pieper pie...@ifp.tuwien.ac.at wrote:

 Dear Wasim,

 I am far from being an expert, but when you call supercell you shift all
 atoms a full 2 unit cells in (111) direction. Why? I never tried but maybe
 nn has difficulties with that.

 Best regards,

 Martin Pieper



 Am 15.07.2013 08:55, schrieb wasim raja Mondal:

 Dear wien2k experts

 I am doing constrained DFT calculation of NiO following discussion by
 laurence marks in the wien2k mailing list. The following steps I have
 done:

 (1) I have created usual NiO.struct file using crystal editor which is
 following:

NiO
 F   LATTICE,NONEQUIV.ATOMS:  2225_Fm-3m
 MODE OF CALC=RELA unit=bohr
   7.927000  7.927000  7.927000 90.00 90.00 90.00
 ATOM  -1: X=0. Y=0. Z=0.
   MULT= 1  ISPLIT= 8
 Ni1NPT=  781  R0=0.5000 RMT=2.3000   Z: 28.0
 LOCAL ROT MATRIX:1.000 0.000 0.000
  0.000 1.000 0.000
  0.000 0.000 1.000
 ATOM   2: X=0.5000 Y=0.5000 Z=0.5000
   MULT= 1  ISPLIT= 8
 O 2NPT=  781  R0=0.0001 RMT=1.6500   Z:  8.0
 LOCAL ROT MATRIX:0.000 0.000 0.000
  0.000 0.000 0.000
  0.000 0.000 0.000
0  NUMBER OF SYMMETRY OPERATIONS

 (2) Next I have generated supercell program and getting following errors:

  Program generates supercell from a WIEN struct file.

  Filename of struct file:
 NiO.struct

  Number of cells in x direction:
 2
  Number of cells in y direction:
 2
  Number of cells in z direction:
 2
  Optional shift all atoms by the same amount (fractional coordinates).
  Please enter x shift:
 2
  Please enter y shift:
 2
  Please enter z shift:
 2

  Current structure has lattice type F
  Enter your target lattice type: (P,B,F)
 F
  Target lattice type will be F

  Supercell generated sucessfully.
  Stored in struct file: NiO_super.struct  **


  You may need to replace an atom by an impurity or distort the positions,
 
 raja@viper5:~/BaRuO3_wien2k/**constr_DFT/NiO$ ls
 fort.21  :log  NiO.struct  NiO.struct_ii  NiO_super.struct  nn.def
 setrmt.bva  setrmt.nnshells  setrmt.outputnn  setrmt.struct
 setrmt.struct_nn  setrmt.struct_setrmt
 raja@viper5:~/BaRuO3_wien2k/**constr_DFT/NiO$ vi NiO.struct
 raja@viper5:~/BaRuO3_wien2k/**constr_DFT/NiO$ init_lapw
 next is setrmt
 Automatic determination of RMTs. Please specify the desired RMT reduction
 compared to almost touching spheres.
 Typically, for a single calculation just hit enter, for force minimization
 use 1-5; for volume effects you may need even larger reductions.

 Enter reduction in %
 0
 Use old or new scheme (o/N)
 N
  specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax
 (about
   1.d-5, 20)]
  DSTMAX:   20.0
  iix,iiy,iiz   5   5   5   39.63500
39.6350039.63500
  NAMED ATOM: Ni1   Z changed to IATNR+999 to determine equivalency
 forrtl: severe (24): end-of-file during read, unit 20, file
 /home/raja/BaRuO3_wien2k/**constr_DFT/NiO/NiO.struct
 Image  PCRoutineLine
 Source
 nn 004955EE  Unknown   Unknown
 Unknown
 nn 00494086  Unknown   Unknown
 Unknown
 nn 0044B462  Unknown   Unknown
 Unknown
 nn 0040F1BC  Unknown   Unknown
 Unknown
 nn 0040E6DC  Unknown   Unknown
 Unknown
 nn 0042F7B5  Unknown   Unknown
 Unknown
 nn 0042D648  Unknown   Unknown
 Unknown
 nn 0040597A  MAIN__218  nn.f
 nn 0040349C  Unknown   Unknown
 Unknown
 libc.so.6  2B233B4AA76D  Unknown   Unknown
 Unknown
 nn 00403399  Unknown   Unknown
 Unknown
 0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w
 error: command   /home/raja/wien2k_**installation/nn nn.def   failed
 atom  Z   RMT-max   RMT
 Do you want to accept these radii; discard them; or rerun setRmt (a/d/r):
 a
nn(17:45:12)  specify nn-bondlength factor: (usually=2) [and
 optionally dlimit, dstmax (about
   1.d-5, 20)]
 2
  DSTMAX:   20.0
  iix,iiy,iiz   5   5   5   39.63500
39.6350039.63500
  NAMED ATOM: Ni1   Z changed to IATNR+999 to determine equivalency
 forrtl: severe (24): end-of-file during read, unit 20, file
 /home/raja/BaRuO3_wien2k

Re: [Wien] error in supercell construction for constrained DFT calculation

[wasim raja Mondal]

=0.2500
  MULT= 1  ISPLIT= 8
O  NPT=  781  R0=0.0001 RMT=1.8200   Z:  8.0
LOCAL ROT MATRIX:0.000 0.000 0.000
 0.000 0.000 0.000
 0.000 0.000 0.000
ATOM  13: X=0. Y=0.2500 Z=0.
  MULT= 1  ISPLIT= 8
O  NPT=  781  R0=0.0001 RMT=1.8200   Z:  8.0
LOCAL ROT MATRIX:0.000 0.000 0.000
 0.000 0.000 0.000
 0.000 0.000 0.000
ATOM  14: X=0.5000 Y=0.2500 Z=0.
  MULT= 1  ISPLIT= 8
O  NPT=  781  R0=0.0001 RMT=1.8200   Z:  8.0
LOCAL ROT MATRIX:0.000 0.000 0.000
 0.000 0.000 0.000
 0.000 0.000 0.000
ATOM  15: X=0.2500 Y=0. Z=0.
  MULT= 1  ISPLIT= 8
O  NPT=  781  R0=0.0001 RMT=1.8200   Z:  8.0
LOCAL ROT MATRIX:0.000 0.000 0.000
 0.000 0.000 0.000
 0.000 0.000 0.000
ATOM  16: X=0.7500 Y=0. Z=0.
  MULT= 1  ISPLIT= 8
O  NPT=  781  R0=0.0001 RMT=1.8200   Z:  8.0

0  NUMBER OF SYMMETRY OPERATIONS


On Mon, Jul 15, 2013 at 3:11 PM, Peter Blaha
pbl...@theochem.tuwien.ac.atwrote:

 Why did you shift all atoms by 2 ???
 Don't shift at all. (0 0 0)

 What did you do in the   vi ...  step ???
 In principle you would have to assign to each Ni whether it is spin-up or
 dn 

 I don't know what you want to do.

 If you want to simulate the AFM2 magnetic structure of NiO, use the CoO
 example in the structfile_examples in $WIENROOT.
 Change to Ni, adjust the lattice parameters to NiO (they are a/sqrt(2) and
 a*sqrt(3) and set a smaller R0 value (one more 0; use replace, not insert
 !!)



 Am 15.07.2013 08:55, schrieb wasim raja Mondal:

 Dear wien2k experts


 I am doing constrained DFT calculation of NiO following discussion by
 laurence marks in the wien2k mailing list. The following steps I have
 done:

 (1) I have created usual NiO.struct file using crystal editor which is
 following:

 NiO
 F   LATTICE,NONEQUIV.ATOMS:  2225_Fm-3m
 MODE OF CALC=RELA unit=bohr
7.927000  7.927000  7.927000 90.00 90.00 90.00
 ATOM  -1: X=0. Y=0. Z=0.
MULT= 1  ISPLIT= 8
 Ni1NPT=  781  R0=0.5000 RMT=2.3000   Z: 28.0
 LOCAL ROT MATRIX:1.000 0.000 0.000
   0.000 1.000 0.000
   0.000 0.000 1.000
 ATOM   2: X=0.5000 Y=0.5000 Z=0.5000
MULT= 1  ISPLIT= 8
 O 2NPT=  781  R0=0.0001 RMT=1.6500   Z:  8.0
 LOCAL ROT MATRIX:0.000 0.000 0.000
   0.000 0.000 0.000
   0.000 0.000 0.000
 0  NUMBER OF SYMMETRY OPERATIONS


 (2) Next I have generated supercell program and getting following errors:


   Program generates supercell from a WIEN struct file.

   Filename of struct file:
 NiO.struct

   Number of cells in x direction:
 2
   Number of cells in y direction:
 2
   Number of cells in z direction:
 2
   Optional shift all atoms by the same amount (fractional coordinates).
   Please enter x shift:
 2
   Please enter y shift:
 2
   Please enter z shift:
 2

   Current structure has lattice type F
   Enter your target lattice type: (P,B,F)
 F
   Target lattice type will be F

   Supercell generated sucessfully.
   Stored in struct file: NiO_super.struct

   You may need to replace an atom by an impurity or distort the
 positions, 
 raja@viper5:~/BaRuO3_wien2k/**constr_DFT/NiO$ ls
 fort.21  :log  NiO.struct  NiO.struct_ii  NiO_super.struct  nn.def
 setrmt.bva  setrmt.nnshells  setrmt.outputnn  setrmt.struct
 setrmt.struct_nn  setrmt.struct_setrmt
 raja@viper5:~/BaRuO3_wien2k/**constr_DFT/NiO$ vi NiO.struct
 raja@viper5:~/BaRuO3_wien2k/**constr_DFT/NiO$ init_lapw
 next is setrmt
 Automatic determination of RMTs. Please specify the desired RMT reduction
 compared to almost touching spheres.
 Typically, for a single calculation just hit enter, for force minimization
 use 1-5; for volume effects you may need even larger reductions.

 Enter reduction in %
 0
 Use old or new scheme (o/N)
 N
   specify nn-bondlength factor: (usually=2) [and optionally dlimit,
 dstmax (about
1.d-5, 20)]
   DSTMAX:   20.0
   iix,iiy,iiz   5   5   5   39.63500
 39.6350039.63500
   NAMED ATOM: Ni1   Z changed to IATNR+999 to determine equivalency
 forrtl: severe (24): end-of-file during read, unit 20, file
 /home/raja/BaRuO3_wien2k/**constr_DFT/NiO/NiO.struct
 Image  PCRoutineLineSource
 nn 004955EE

[Wien] occupancy in wien2k

[wasim raja Mondal]

Dear wien2k experts

 I am doing calculation for SrVO3. I want to know the occupancy of each
band. I have gone through the user guide and learnt that occupancy is
printed in *.scf file. From the calculation, it is showing that occupancy
is   0.71577557,  0.15503051,  0.12918973 for the t2g because band index
for t2g in SrVO3 is 21, 22, 23. It should be same because they are
degenarate . Why they differ?


Regards
wasim
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Exchange functional

[wasim raja Mondal]

Dear Tran

Thanks for your reply. I am following what you told. I have done the
following steps:

(1) I have initialized calculation by init

(2) I have run general scf using LDA (5) as exchane correlation.

(3) After saving the calculation, I am going to initialized next
calculation by typing :init_hf_lapw

It is showing
init_hf_lapw: command not found


(4) I have copied  case.inhf from  $WIENROOT/SRC templates.

(5)  Next case.in grr file I am not finding in the templates nor in my
working directory.  case.grr file I have found in my working directory but
it is vacant.


What should I do now?

Regards
wasim



On Tue, Jul 2, 2013 at 4:40 PM, t...@theochem.tuwien.ac.at wrote:

 Hi,

 with wien2k it is possible to do calculations with a functional which
 is similar (but not exactly the same) to the Sx-LDA functional of
 Bylander and Kleinman [PRB 41, 7868 (1990)].

 To do such calculations you have to follow the steps explained in pages
 50-54 and 104-106 of the userguide:
 http://www.wien2k.at/reg_user/textbooks/usersguide.pdf

 In your case you have to choose:
 indxc=5 in case.in0
 indxc=51 in case.in0_grr
 alpha=1 in case.inhf

 The screening parameter lambda is calculated automatically in the Sx-LDA
 functional, but not in wien2k where it is a parameter chosen by the user
 (in case.inhf).

 Be aware that calculations using the Hartree-Fock exchange (e.g., Sx-LDA)
 are between 1 and 3 orders of magnitude more expensive than LDA/GGA
 calculations.

 F. Tran


 On Tue, 2 Jul 2013, wasim raja Mondal wrote:

  Dear wien2k experts
 
  I want to use Sx-LDA functional for my calculation. May I know this
  functional is available in wien2k and if yes what is the number for that.
 
  Regards
  wasim
 
 ___
 Wien mailing list
 Wien@zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 SEARCH the MAILING-LIST at:
 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] Exchange functional

[wasim raja Mondal]

Dear wien2k experts

I want to use Sx-LDA functional for my calculation. May I know this
functional is available in wien2k and if yes what is the number for that.

Regards
wasim
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] dstart error

[wasim raja Mondal]

Dear Prof. Peter Blaha and Laurence Marks

I am doing calculation with a structure having space group 194. Initially I
have faced the problem that atom 1 and atom 3 overlap. I have gone through
the mailing list and from the discussion by marks, I have solved the
problem. Now in initialization I am getting the dstart error. From the
dstart error discussion in the mailing list, I have checked that there is
no error before dstart and symmetry of the structure also has been created.
There are 24 symmetry in the *.struct file . I am facing following error:

forrtl: severe (24): end-of-file during read, unit 81, file
/home/raja/start_BaRuO3/NEW_CAL/BaRuO3_4H/cal_expe_stru/final_cal_1/final_cal_1.rsp
Image  PCRoutineLine
Source
dstart 004BC19E  Unknown   Unknown  Unknown
dstart 004BAC36  Unknown   Unknown  Unknown
dstart 0046F082  Unknown   Unknown  Unknown
dstart 00438D7C  Unknown   Unknown  Unknown
dstart 0043829C  Unknown   Unknown  Unknown
dstart 0044D854  Unknown   Unknown  Unknown
dstart 00410468  init_ 103  init.f
dstart 0040F03B  MAIN__  9  dstart.f
dstart 0040378C  Unknown   Unknown  Unknown
libc.so.6  2B09D084F76D  Unknown   Unknown  Unknown
dstart 00403689  Unknown   Unknown  Unknown
0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w
error: command   /home/raja/wien2k_installation/dstart dstart.def   failed
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] dstart error

[wasim raja Mondal]

 -- ERROR --
- check in  final_cal_1.outputs  the symmetry operations,
   the point symmetries and compare with results from sgroup
emacs: Command not found.
- continue with lstart or edit the final_cal_1.struct_st file (c/e/x)
c
STOP: YOU MUST FIX your struct file




On Fri, Jun 14, 2013 at 11:57 AM, wasim raja Mondal wasimr.mon...@gmail.com
 wrote:

 Dear Prof. Peter Blaha and Laurence Marks

 I am doing calculation with a structure having space group 194. Initially
 I have faced the problem that atom 1 and atom 3 overlap. I have gone
 through the mailing list and from the discussion by marks, I have solved
 the problem. Now in initialization I am getting the dstart error. From the
 dstart error discussion in the mailing list, I have checked that there is
 no error before dstart and symmetry of the structure also has been created.
 There are 24 symmetry in the *.struct file . I am facing following error:

 forrtl: severe (24): end-of-file during read, unit 81, file 
 /home/raja/start_BaRuO3/NEW_CAL/BaRuO3_4H/cal_expe_stru/final_cal_1/final_cal_1.rsp
 Image  PCRoutineLineSource
 dstart 004BC19E  Unknown   Unknown  Unknown
 dstart 004BAC36  Unknown   Unknown  Unknown
 dstart 0046F082  Unknown   Unknown  Unknown
 dstart 00438D7C  Unknown   Unknown  Unknown
 dstart 0043829C  Unknown   Unknown  Unknown
 dstart 0044D854  Unknown   Unknown  Unknown
 dstart 00410468  init_ 103  init.f
 dstart 0040F03B  MAIN__  9  dstart.f
 dstart 0040378C  Unknown   Unknown  Unknown
 libc.so.6  2B09D084F76D  Unknown   Unknown  Unknown
 dstart 00403689  Unknown   Unknown  Unknown
 0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w
 error: command   /home/raja/wien2k_installation/dstart dstart.def   failed



___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Running the computation on a different computer

[wasim raja Mondal]

Hi

Are you sure in this new computer GNU plot is installed?
Regards
wasim


On Fri, Jun 14, 2013 at 3:57 PM, Carlo S olrac...@gmail.com wrote:

 Dear experts in WIEN2k,


 I am new in terms of using this program so I hope you could spare some
 time to answer my questions. I am trying to run the DOS calculation using
 data which is from a computer which I copied and saved in a new computer
 and using this new computer I tried to plot the DOS. Both computers have
 the same versions of Wien2K. I also made sure to make the same directory
 name and run in that directory. In short it didn't work. After i click
 plot, it doesn't show the DOS plot only the words DOWNLOAD hardcopy in
 PostScript format. Plesae tell how to do this. Or if it is even possible.

 Note: the calculation worked well in the former computer.

 Thank you very much.




 GIancarlo Soriano Lorena
 Ph.D. Student
 Hokkaido University- Japan

 ___
 Wien mailing list
 Wien@zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 SEARCH the MAILING-LIST at:
 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] plane wave exhausted

[wasim raja Mondal]

Dear wien2k experts,

 I am running one  peroskite  structure. Initially I was facing dtsrt
error. But with the help from Lyudmila I have solved the problem and there
is no error in the initialization process. But when I am running scf I am
getting the following error:

Error in LAPW1
 'LOPW' - Plane waves exhausted


The possible reason for the this error is:

(1) Increase the RK max value

(2) see the precession for the atomic position which is sensitive for space
group 194. For example
   0.33367 should be o.3337

(3) change  lo+apw.

possibility 1 and 2 I have done. For (1) I have set rk value up to 9.5 and
for (2) I have carefully checked. But I am getting same error. For the
third I have not checked because I donot know how to do this. I am using
wien2k_12. I am attaching the structure file and *.rsp file.


final_cal_1.struct.tar.gz
Description: GNU Zip compressed data


final_cal_1.rsp.tar.gz
Description: GNU Zip compressed data
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] wien2wannier error

[wasim raja Mondal]

Hi Madhav

I can generate 64 k-points in klist but in that case *.win file will not be
generated because it is telling 10-kpoints for band structure calculation.
If band structure k-points are more than 64, I can generate 64 k-point and
create win file also. I am talking about SrVO3 example. May be I am wrong,
not an expert For generation you can do following thing:

In the lower part, put 1 instead of 12 in number of symmetry operation.

Just above 1 you have following in your ksym.

 -1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   1

Make this as following:
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
   1

In tha last part
..
...
...

I think this lines you have deleted. Keep this line as it is.

I am also waiting for some expert comment.

Regards
wasim



On Thu, Jun 13, 2013 at 11:55 AM, Madhav Ghimire ghimire@gmail.comwrote:

 Dear wasim,
Thanks for the immediate response.
 Keeping your second point in mind, I regenerated the subdirectory with
 case.ksym.
 The structure file generated by wien2k reads 12 symmetry for my studied
 fcc system as shown below:
 ba2naoso6
 F4 25_F
  RELA
  15.660167 15.660167 15.660167 90.00 90.00 90.00
 ATOM   1: X=0.2500 Y=0.2500 Z=0.2500
   MULT= 2  ISPLIT= 2
1: X=0.7500 Y=0.7500 Z=0.7500
 Ba NPT=  781  R0=.1 RMT=   2.5   Z:  56.0
 LOCAL ROT MATRIX:1.000 0.000 0.000
  0.000 1.000 0.000
  0.000 0.000 1.000
 ATOM   2: X=0.5000 Y=0.5000 Z=0.5000
   MULT= 1  ISPLIT= 2
 Na NPT=  781  R0=.00010 RMT=   2.14  Z:  11.0
 LOCAL ROT MATRIX:1.000 0.000 0.000
  0.000 1.000 0.000
  0.000 0.000 1.000
 ATOM   3: X=0. Y=0. Z=0.
   MULT= 1  ISPLIT= 2
 Os NPT=  781  R0=.05000 RMT=   1.86  Z:  76.0
 LOCAL ROT MATRIX:1.000 0.000 0.000
  0.000 1.000 0.000
  0.000 0.000 1.000
 ATOM  -4: X=0.22566000 Y=0. Z=0.
   MULT= 6  ISPLIT=-2
   -4: X=0.77434000 Y=0. Z=0.
   -4: X=0. Y=0.22566000 Z=0.
   -4: X=0. Y=0.77434000 Z=0.
   -4: X=0. Y=0. Z=0.22566000
   -4: X=0. Y=0. Z=0.77434000
 O  NPT=  781  R0=.00010 RMT=   1.65  Z:   8.0
 LOCAL ROT MATRIX:0.000 0.000 1.000
  0.000 1.000 0.000
 -1.000 0.000 0.000
   12  NUMBER OF SYMMETRY OPERATIONS
 -1 0 0 0.
  0-1 0 0.
  0 0-1 0.
1
 ..
 ...
 ...

 Then I replaced 12 with 1 symmetry operation in case.ksym file. This
 generates 47 kpoints (instead of 64).

 It seems very complicated.
 Let's expect some expert response too.
 Thanks .
 Request: Pls see if you can generate 64 kpoints using the above structure.
 Best regards
 Madhav


 On Thu, Jun 13, 2013 at 2:31 PM, wasim raja Mondal 
 wasimr.mon...@gmail.com wrote:

 Hi Madhav

 Thanks for taking part in this discussion. The following four thing
 should be noticed:

 (1) For the generating of *.nkp file, after running Write_win, one has to
 run wannier90.x - -pp subdir which will creat the *.nnkp file if you have
 used prepare_w2w case subdir. This is not mentioned in the user guide. only
 wannier90.x will not work. This is a small thingh. But it creates lot of
 tension in the first time user mind like me.

 (2) Before running init_w2w, one hast to do subdir.sym file. In the file
 one has to set number of symmetry operation is 1 and first operation has to
 to be identity. This is discussed by phillip in the wien2k forum and in the
 UG also. I think this symmetry is strongly related with k-points
 generation. I may be wrong.

 (3) I am felling that we are generating k-points in the init_w2w, which
 is showing the number of k-points for LAPW computation. There is previous
 generated k-points also which is called k-points for band structure
 calculation. The number k-points for LAPW should be less than the number of
 k-point for band structure k-point. In this point I may be completely
 wrong. I want some experts comment on that.

 (4)If third point is right, than one has to increase the number of
 k-point in the band structure . In this point I am struggling at the
 moment. For example I have run SrVO3 example in wien2k. In the scf I have
 used 8000 k-points. In the band structure calculation I have generated
 k-points in the simple cubic not with xcrysden. In the init_w2w run, it is
 showing 10 k-points for band structure

Re: [Wien] wien2wannier error

[wasim raja Mondal]

Hi Rubel

Thanks for your support. I am trying. If I will get success I will let know.

Regards
wasim


On Wed, Jun 12, 2013 at 7:41 PM, Oleg Rubel oru...@lakeheadu.ca wrote:

 I am certainly not an expert in w2w, but I noticed some NaN in the
 kpoint_path. This is usually not a good sign. Is it normal?

 Oleg


 On 12/06/2013 6:09 AM, wasim raja Mondal wrote:

 Dear experts

I have written wien2wannier mail. But I didnot get any reply. So
 I am writting wien2k mailing list. I am using wien2wannier for BaTiO3. I
 want to construct 9 wannier function for 3 O p orbital. I am getting the
 following error:

   Wannier90: Execution started on 12Jun2013 at 20:46:02
   Exiting...
   No subdir.eig file found. Needed for interpolation

 Below I am giving the win file.

 iprint = 3
   num_bands   =   9
   num_wann=   9
   num_iter= 1000
   num_print_cycles =100
   !conv_window = 20
   !conv_tol = 0.0001
   !conv_noise_amp = 1
   !conv_noise_num = 3

   !dis_froz_min = 7.
   !dis_froz_max = 9.
   dis_mix_ratio   = 0.5
   write_proj = .true.
   write_xyz = .true.
   translate_home_cell = .true.

   !SYSTEM

   begin unit_cell_cart
   ang
 7.5674680   0.000   0.000
 0.000   7.5674680   0.000
 0.000   0.000   7.5674680
   end unit_cell_cart

   begin atoms_cart
 Ba  0.0  0.0  0.0
 Ti  2.00227  2.00227  2.00227
 O   2.00227  0.0  2.00227
 O   0.0  2.00227  2.00227
 O   2.00227  2.00227  0.0
   end atoms_cart

   begin projections
   end projections
   begin kpoint_path
R  0.50   NaN   NaN LAM  0.28  0.28  0.28
 LAM  0.28  0.28  0.28 GAM  0.00  0.00  0.00
 GAM  0.00  0.00  0.00 DEL  0.25  0.00  0.00
 DEL  0.25  0.00  0.00   X  0.50  0.00  0.00
X  0.50  0.00  0.00   Z  0.50  0.25  0.00
Z  0.50  0.25  0.00   M  0.50  0.50  0.00
M  0.50  0.50  0.00 SIG  0.25  0.25  0.00
 SIG  0.25  0.25  0.00 GAM  0.00  0.00  0.00
 GAM  0.00  0.00  0.00 END   NaN   NaN   NaN
   end kpoint_path

   bands_plot = .true.
   bands_num_points  =  9
   !bands_plot_mode = cut
   !bands_plot_project = 1
 ! wannier_plot = .false.
   !restart = plot
 ! hr_plot = .true.
   !dist_cutoff = 10

   kmesh_tol = 0.0001

   ! KPOINTS

   mp_grid :4   4   4

   begin kpoints
0.0  0.0  0.0
0.0  0.0  0.25000
0.0  0.0  0.5
0.0  0.25000  0.25000
0.0  0.25000  0.5
0.0  0.5  0.5
0.25000  0.25000  0.25000
0.25000  0.25000  0.5
0.25000  0.5  0.5
0.5  0.5  0.5
   end kpoints




 __**_
 Wien mailing list
 w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 SEARCH the MAILING-LIST at:  http://www.mail-archive.com/**
 w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

  __**_
 Wien mailing list
 w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 SEARCH the MAILING-LIST at:  http://www.mail-archive.com/**
 w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] wien2wannier error

[wasim raja Mondal]

Hi oleg
   Thanks.


On Wed, Jun 12, 2013 at 9:35 PM, Oleg Rubel oru...@lakeheadu.ca wrote:

 Dear Elias,

 Thank you for the reply.

 Here is one more guess: mixed units in the provided *win

 The following line (begin unit_cell_cart, ang) suggests [Angstr] units,
 whereas the numbers are definitely in [Bohr].

 Latter (begin atoms_cart), the atomic positions appear in [A].


 Thank you
 Oleg

 P.S. I am particularly interested in wien2wannier because it works with
 BerryPI for polarization calculation. We did not have a problem with BaTiO3
 and other perovskite structures. However, I should admit that we stop at
 w2w and do not proceed with wannier90.



 On 12/06/2013 11:47 AM, Elias Assmann wrote:

 Dear Oleg,

 On 06/12/2013 04:11 PM, Oleg Rubel wrote:

 I am certainly not an expert in w2w, but I noticed some NaN in the
 kpoint_path. This is usually not a good sign. Is it normal?


 Good catch, but that cannot explain the error as reported.

 These NaNs are in fact due to a bug in write_win (sorry!).  It will be
 fixed in the next wien2wannier version, until then it is probably best
 to put in the right coordinates by hand.

 In any case, the actual Wannier projection should be independent of
 these NaNs.  I expect them to show up only in the band structure
 (“_band.dat”), but I am not sure exactly how.

  Elias

 __**_
 Wien mailing list
 w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 SEARCH the MAILING-LIST at:
 http://www.mail-archive.com/**w...@zeus.theochem.tuwien.ac.**
 at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

 __**_
 Wien mailing list
 w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 SEARCH the MAILING-LIST at:  http://www.mail-archive.com/**
 w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] wien2wannier error

[wasim raja Mondal]

Hi oleg

 I solved the problem.  I am first time using this. Thats why I wanted some
help.  correct me if I am wrong. According to me the reason of the errors
are following :

(1) There was NaN . This was my mistake. I have not given the k-path. I
donot think it is related to any bug. I have given k-mesh. Now Nan is not
coming.

(2) when some body is doing init_w2w, *.win file is automatically
created. In the *.win file it is selecting hr_plot=true. which should be
commented out initially.

(3)In UG, in the init_w2w section (quick start), it is written after
write_win, run wannier90.x. with this you one cannot create *.nnkp file
which is the aim of the this preliminary run. One should run wannier90.x
--pp (subdir). then it will create the *.nnkp file.

(4) In the Ug, it is written w2w caes. It should be subdir. Because we are
doing prepare_w2w  caes subdir.

(5) To get the hr_dat file, you at last uncomment the hr_plot=true and make
one final run with all the necessary file.
   wannier90.x subdir



Still I have some doubt about the k-point. I am trying this. But with 2 2 2
k-point I am able to generate the hr_dat file.


Regards
wasim








On Wed, Jun 12, 2013 at 10:34 PM, wasim raja Mondal wasimr.mon...@gmail.com
 wrote:

 Hi oleg
Thanks.


 On Wed, Jun 12, 2013 at 9:35 PM, Oleg Rubel oru...@lakeheadu.ca wrote:

 Dear Elias,

 Thank you for the reply.

 Here is one more guess: mixed units in the provided *win

 The following line (begin unit_cell_cart, ang) suggests [Angstr] units,
 whereas the numbers are definitely in [Bohr].

 Latter (begin atoms_cart), the atomic positions appear in [A].


 Thank you
 Oleg

 P.S. I am particularly interested in wien2wannier because it works with
 BerryPI for polarization calculation. We did not have a problem with BaTiO3
 and other perovskite structures. However, I should admit that we stop at
 w2w and do not proceed with wannier90.



 On 12/06/2013 11:47 AM, Elias Assmann wrote:

 Dear Oleg,

 On 06/12/2013 04:11 PM, Oleg Rubel wrote:

 I am certainly not an expert in w2w, but I noticed some NaN in the
 kpoint_path. This is usually not a good sign. Is it normal?


 Good catch, but that cannot explain the error as reported.

 These NaNs are in fact due to a bug in write_win (sorry!).  It will be
 fixed in the next wien2wannier version, until then it is probably best
 to put in the right coordinates by hand.

 In any case, the actual Wannier projection should be independent of
 these NaNs.  I expect them to show up only in the band structure
 (“_band.dat”), but I am not sure exactly how.

  Elias

 __**_
 Wien mailing list
 w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 SEARCH the MAILING-LIST at:
 http://www.mail-archive.com/**w...@zeus.theochem.tuwien.ac.**
 at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

 __**_
 Wien mailing list
 w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 SEARCH the MAILING-LIST at:  http://www.mail-archive.com/**
 w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html



___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] wien2wannier error

[wasim raja Mondal]

Hi Madhav

Thanks for taking part in this discussion. The following four thing should
be noticed:

(1) For the generating of *.nkp file, after running Write_win, one has to
run wannier90.x - -pp subdir which will creat the *.nnkp file if you have
used prepare_w2w case subdir. This is not mentioned in the user guide. only
wannier90.x will not work. This is a small thingh. But it creates lot of
tension in the first time user mind like me.

(2) Before running init_w2w, one hast to do subdir.sym file. In the file
one has to set number of symmetry operation is 1 and first operation has to
to be identity. This is discussed by phillip in the wien2k forum and in the
UG also. I think this symmetry is strongly related with k-points
generation. I may be wrong.

(3) I am felling that we are generating k-points in the init_w2w, which is
showing the number of k-points for LAPW computation. There is previous
generated k-points also which is called k-points for band structure
calculation. The number k-points for LAPW should be less than the number of
k-point for band structure k-point. In this point I may be completely
wrong. I want some experts comment on that.

(4)If third point is right, than one has to increase the number of k-point
in the band structure . In this point I am struggling at the moment. For
example I have run SrVO3 example in wien2k. In the scf I have used 8000
k-points. In the band structure calculation I have generated k-points in
the simple cubic not with xcrysden. In the init_w2w run, it is showing 10
k-points for band structure calculation. Now the point is that how can I
increase the k-point for band structure calculation?


Regards
wasim








On Thu, Jun 13, 2013 at 10:30 AM, Madhav Ghimire ghimire@gmail.comwrote:

 Dear wien2wannier users  experts,
   Let me add my problem too in Wasim's mail:

 I am facing problems in generating case.nnkp files from wien2wannier even
 for a simple perovskites with fcc structure:
 Starting from init_w2w, I follow all the steps given in userguide. It
 generates the case.win file but not the case.nnkp. On the case.error file I
 found:

 Wannier90: Execution started on 13Jun2013 at 13:16:19
  Exiting...
  Error: Wrong number of lines in block kpoints

 From the above information I understand that case.nnkp could not be
 generated due to inconsistent kpoints:

 For confirmation I performed the test calculation of SrVO3 separately and
 noted the same error.

 When I looked on the test examples of SrVO3 given in source code:
 There exist two files debug.klista and debug.klistb. For bandstructure
 calculation with Wien2k, debug.klista file with shift k-mesh having only 10
 kpoints in Irreducible Brillouin zone generated with 4x4x4 were used.
 Whereas for wien2wannier calculations, debug.klistb file were used which
 was also generated using 4x4x4 but corresponding to total of 64 points in
 full BZ.

 (a) What is the reason for different k-points in wien2k bandstructure
 calculations and wien2wannier
 (b) While running init_w2w and selecting kgen 4x4x4, the total k-points is
 only 13 [not 64]. Why?
 (c) How to generate 64  or 1000 k-points from init_w2w  when 4x4x4 or
 10x10x10 were selected.

 I will be very glad for your good response to solve this issue.
 Thanks in advance
 Madhav Ghimire
 NIMS
 -



 On Thu, Jun 13, 2013 at 4:35 AM, wasim raja Mondal 
 wasimr.mon...@gmail.com wrote:

 Hi oleg

  I solved the problem.  I am first time using this. Thats why I wanted
 some help.  correct me if I am wrong. According to me the reason of the
 errors are following :

 (1) There was NaN . This was my mistake. I have not given the k-path. I
 donot think it is related to any bug. I have given k-mesh. Now Nan is not
 coming.

 (2) when some body is doing init_w2w, *.win file is automatically
 created. In the *.win file it is selecting hr_plot=true. which should be
 commented out initially.

 (3)In UG, in the init_w2w section (quick start), it is written after
 write_win, run wannier90.x. with this you one cannot create *.nnkp file
 which is the aim of the this preliminary run. One should run wannier90.x
 --pp (subdir). then it will create the *.nnkp file.

 (4) In the Ug, it is written w2w caes. It should be subdir. Because we
 are doing prepare_w2w  caes subdir.

 (5) To get the hr_dat file, you at last uncomment the hr_plot=true and
 make one final run with all the necessary file.
wannier90.x subdir



 Still I have some doubt about the k-point. I am trying this. But with 2 2
 2 k-point I am able to generate the hr_dat file.


 Regards
 wasim








 On Wed, Jun 12, 2013 at 10:34 PM, wasim raja Mondal 
 wasimr.mon...@gmail.com wrote:

 Hi oleg
Thanks.


 On Wed, Jun 12, 2013 at 9:35 PM, Oleg Rubel oru...@lakeheadu.ca wrote:

 Dear Elias,

 Thank you for the reply.

 Here is one more guess: mixed units in the provided *win

 The following line (begin unit_cell_cart, ang) suggests [Angstr] units,
 whereas the numbers

Re: [Wien] Problems about generating case.radwf and .almblm files

[wasim raja Mondal]

Hi aarinas

I donot know about rawdf file. But in the case.almblm file
I cal help you. After general run of scf , in your working directory just
type this command:

   x lapw2 -almd.

Regards
wasim


On Sat, May 25, 2013 at 10:13 AM, 万博 arri...@gmail.com wrote:

 Dear Prof. Peter Blaha and wien2k users,
   I am trying to generate the case.radwf and case.almblm files
 with Wien2k.
   According to th UG, the radial wave function and the
 coefficients can be generated by the switch ALM in case.in2.
   As a test, I use the fcc-Al structure.After SCF , I change the
 TOT in Al.in2 to ALM, and run: x lapw2. Finally, Al.radwf and Al.almblm are
 generated.
   However,the almblm file is empty, I am wondering maybe there is
 step been missed.Any suggestion will be appreciated.
 The radwf is not empty with the lines look like:
1 781   0.000100   0.0129828604   2.50
0
 0.8560851077E-03   -0.5577129375E-020.2349626386E-03
 -0.1530708830E-020.00E+000.00E+00
 0.00E+000.00E+000.00E+000.00E+00
 0.8672212243E-03   -0.5649677726E-020.2380190769E-03
 -0.1550620579E-020.00E+000.00E+00
 0.00E+000.00E+000.00E+000.00E+00
 0.8785022017E-03   -0.5723169800E-020.2411152740E-03
 -0.1570791345E-020.00E+000.00E+00
 0.00E+000.00E+000.00E+000.00E+00
 0.8899239232E-03   -0.5797907191E-020.2442500999E-03
 -0.1591304126E-020.00E+000.00E+00
 0.00E+000.00E+000.00E+000.00E+00
  Could anyone tell me the meaning of this file?


   Best Regards,
   Bo Wan

 ___
 Wien mailing list
 Wien@zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 SEARCH the MAILING-LIST at:
 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] energy-mesh in wien2k

[wasim raja Mondal]

Dear Gavin
 Thanks for your help. I am reproducing one Dos calculation. Authors
are telling me to incraese the energy-mesh. How can I increase energy-mesh
in wien2k? What does it mean?

Regards
wasim
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] compilation error

[wasim raja Mondal]

Dear Gavin
 After successful installation of wien2k_12, I am installin it
in parallel version in our cluster.
 I am giving my opt file:
root@viper5:/opt# ls
intell_fcompxe_2013.0.079  mpich-3.0.3.tar.gz
WIEN2k_12.tar   xcrysden_all_debian_and_ubuntu.tar.gz
l_ccompxe_2013.0.079  mpich-3.0.3   wien
xcrysden_all_debian_and_ubuntu


I am facing the following error:

gfortran: error: unrecognized option ‘-prec_div’
gfortran: error: unrecognized option ‘-pc80’
gfortran: error: unrecognized option ‘-pad’
gfortran: error: unrecognized option ‘-traceback’
make[1]: *** [modules.o] Error 1
make[1]: Leaving directory `/opt/wien/SRC_lapw0'
make: *** [para] Error 2
  Previously also I have faced this error but with export F77=ifort CC=icc
CXX=icc FC=ifort during
mpich-3.0.3 installation this problem was solved. But this time it is not
solving. pleaes help me.


Regards
wasim
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] problem in creating input for dmftproj from wien2k

[wasim raja Mondal]

Dear Sir and wien2k experts

   Thanks for your reply. The path of my wien2k main directory is
/opt/wien. According to the wien2triqs manula I have copied file
case.cf_f_mm2,case.cf_p_cubic, case.indmftpr, run_triqs and runsp_triqs
file to the /opt/wien/SRC_templates. My data directory where I am storing
all the data file is
/root/fresh_calculation/calculation_again/for_monday.In this directory
putting lapw -almd i have created case.dmftsym and case.almblm file. In
this directory I have put dmftproj, for run it is telling dmftproj command
not found.
What should i do. I have not install triqs in this machine. I have just
taken the dmftproj directory from other machine.


Regards
wasim


On Tue, Apr 30, 2013 at 7:28 PM, Silke Biermann 
silke.bierm...@cpht.polytechnique.fr wrote:

 Dear Wasim,

 what is your motivation for treating TiC within DMFT?
 That is, what states are you planning to correct?

 TiC is for sure not the ideal compound for a first
 test case for DMFT, since the entanglement of d and
 p-states will make the projectors highly non-trivial.
 Please be sure to have read and understood the corresponding
 section in:
 http://prb.aps.org/abstract/PRB/v80/i8/e085101

 If you just want to play with a simple test case,
 I would strongly recommand to switch e.g. to SrVO3
 (I believe there is a sample file somewhere in the
 TRIQS package.)

 Good luck!
 Silke

 On Tue, 30 Apr 2013, wasim raja Mondal wrote:

  Dear sir
 sorry for asking silly question . I have created almblm.coeff.
  This is the output file
 
  root@chimera:~/new_calculation# x lapw2 -almd
  U|U :  1  01.00
 
  U|U_dot :  1  00.00
 
  U_dot|U_dot :  1  00.014008
 
 0   2 F T F
 0   2 F T F
   Semicore for L=0
 
  U_LO|U_LO :  1  01.00
 
  U|U_LO :  1  00.121592
 
  U_dot|U_LO :  1  0   -0.081938
 
   End semicore
 
   nLO_prn =1
  U|U :  1  11.00
 
  U|U_dot :  1  10.00
 
  U_dot|U_dot :  1  10.454516
 
 1   2 F T F
 1   2 F T F
   Semicore for L=1
 
  U_LO|U_LO :  1  11.00
 
  U|U_LO :  1  10.364169
 
  U_dot|U_LO :  1  10.622060
 
   End semicore
 
   nLO_prn =1
  U|U :  1  21.00
 
  U|U_dot :  1  20.00
 
  U_dot|U_dot :  1  20.198437
 
 2   1 F F F
   nLO_prn =0
  U|U :  1  31.00
 
  U|U_dot :  1  30.00
 
  U_dot|U_dot :  1  30.004123
 
   nLO_prn =0
  U|U :  2  01.00
 
  U|U_dot :  2  0   -0.00
 
  U_dot|U_dot :  2  00.025440
 
 0   2 F T F
 0   2 F T F
   Semicore for L=0
 
  U_LO|U_LO :  2  01.00
 
  U|U_LO :  2  00.974307
 
  U_dot|U_LO :  2  00.035891
 
   End semicore
 
   nLO_prn =1
  U|U :  2  11.00
 
  U|U_dot :  2  1   -0.00
 
  U_dot|U_dot :  2  10.048156
 
 1   1 F F F
   nLO_prn =0
  U|U :  2  21.00
 
  U|U_dot :  2  2   -0.00
 
  U_dot|U_dot :  2  20.003584
 
   nLO_prn =0
  U|U :  2  31.00
 
  U|U_dot :  2  3   -0.00
 
  U_dot|U_dot :  2  30.001130
 
   nLO_prn =0
   MODUS=ALMD
   ALMBLM coeff. have been printed. lapw2 stop
   LAPW2 END
  0.3u 0.2s 0:00.96 62.5% 0+0k 15336+3312io 61pf+0w
  root@chimera:~/new_calculation#
 
 
 
 
  Regards
  wasim
 
 
  On Tue, Apr 30, 2013 at 12:43 PM, wasim raja Mondal 
 wasimr.mon...@gmail.com
   wrote:
 
   Dear sir,
 I have just taken TiC example from user guide and run for
   non-spin polarised calculation.
  
   Regards
   wasim
  
  
   On Tue, Apr 30, 2013 at 12:12 PM, Peter Blaha 
   pbl...@theochem.tuwien.ac.at wrote:
  
   Mixing spin-polarized and non-spinpolarized calculations ??
   (run_lapw and runsp_lapw )
  
  
   On 04/30/2013 07:45 AM, wasim raja Mondal wrote:
  
   Dear Prof. Peter Blaha
  
   I have gone through the shell-script of the user-guide. I found -almd
   flag and -qdmft flag for the dmft. But i am not getting how to run. I
   will start with the usual process as described in the quick start
 part
   in the user guide and going in the the session directory and type in
 the
   terminal  lapw2 -almd command. I tried this and got the error.
  
   Error in LAPW2
 'LAPW2' - can't open unit: 18
 'LAPW2' -filename: wien.vsp
 'LAPW2' -  status: old  form: formatted
  
   I do not know the correct process. Please help me.
  
   Regards
   wasim
  
  
   On Fri, Apr 26, 2013 at 7:09 PM, Peter Blaha
   pbl...@theochem.tuwien.ac.at mailto:pblaha@theochem.**tuwien.ac.at
 pbl...@theochem.tuwien.ac.at
   wrote:
  
   Check the UG. These two files are ceated ONLY when using a
 special
   switch/input for lapw2.
  
  
   On 04/26/2013 02:48 PM, wasim raja Mondal wrote:
  
   Dear Prof. peter blaha

Re: [Wien] problem in creating input for dmftproj from wien2k

[wasim raja Mondal]

Dear sir,
  I have just taken TiC example from user guide and run for
non-spin polarised calculation.

Regards
wasim


On Tue, Apr 30, 2013 at 12:12 PM, Peter Blaha
pbl...@theochem.tuwien.ac.atwrote:

 Mixing spin-polarized and non-spinpolarized calculations ??
 (run_lapw and runsp_lapw )


 On 04/30/2013 07:45 AM, wasim raja Mondal wrote:

 Dear Prof. Peter Blaha

 I have gone through the shell-script of the user-guide. I found -almd
 flag and -qdmft flag for the dmft. But i am not getting how to run. I
 will start with the usual process as described in the quick start part
 in the user guide and going in the the session directory and type in the
 terminal  lapw2 -almd command. I tried this and got the error.

 Error in LAPW2
   'LAPW2' - can't open unit: 18
   'LAPW2' -filename: wien.vsp
   'LAPW2' -  status: old  form: formatted

 I do not know the correct process. Please help me.

 Regards
 wasim


 On Fri, Apr 26, 2013 at 7:09 PM, Peter Blaha
 pbl...@theochem.tuwien.ac.at 
 mailto:pblaha@theochem.**tuwien.ac.atpbl...@theochem.tuwien.ac.at
 wrote:

 Check the UG. These two files are ceated ONLY when using a special
 switch/input for lapw2.


 On 04/26/2013 02:48 PM, wasim raja Mondal wrote:

 Dear Prof. peter blaha and wien2k experts,

 I have installed wien2k_12 version in my ubuntu desktop. I have
 run the
 TiC example. I want to do LDA+DMFT calculation. For that I will
 take the
 output of wien2k and run  dmftproj which is a part of TRIQS (I
 have
 installed it). According to the dmftproj manual, after succesful
 run of
 runscf there will be created two file. One is case.almblm and
 another is
 case.dmftsym. The last file that is case.dmftsym has been
 created but
 nothing is there inside the file and another file (case.almblm)
 has not
 been created. what should i do for creating the input file for
 dmftproj.
 I am giving the dayfile of my scf run of TiC. Please help me.

 Regards
 wasim

 hup: Command not found.
LAPW0 END
LAPW1 END
LAPW2 END
CORE  END
MIXER END
 ec cc and fc_conv 0 1 1
 in cycle 2ETEST: 0   CTEST: 0
 hup: Command not found.
LAPW0 END
LAPW1 END
LAPW2 END
CORE  END
MIXER END
 ec cc and fc_conv 0 1 1
 in cycle 3ETEST: 0   CTEST: 0
 hup: Command not found.
LAPW0 END
LAPW1 END
LAPW2 END
CORE  END
MIXER END
 ec cc and fc_conv 0 1 1
 in cycle 4ETEST: .109225475000   CTEST: .4629260
 hup: Command not found.
LAPW0 END
LAPW1 END
LAPW2 END
CORE  END
MIXER END
 ec cc and fc_conv 0 1 1
 in cycle 5ETEST: .08167572   CTEST: .1775404
 hup: Command not found.
LAPW0 END
LAPW1 END
LAPW2 END
CORE  END
MIXER END
 ec cc and fc_conv 0 1 1

 in cycle 6ETEST: .01945637   CTEST: .1804727
 hup: Command not found.
LAPW0 END
LAPW1 END
LAPW2 END
CORE  END
MIXER END
 ec cc and fc_conv 0 1 1
 in cycle 7ETEST: .002694625000   CTEST: .0759627
 hup: Command not found.
LAPW0 END
LAPW1 END
LAPW2 END
CORE  END
MIXER END
 ec cc and fc_conv 0 1 1
 in cycle 8ETEST: .00308164   CTEST: .0208062
 hup: Command not found.
LAPW0 END
LAPW1 END
LAPW2 END
CORE  END
MIXER END
 ec cc and fc_conv 0 1 1
 in cycle 9ETEST: .00033836   CTEST: .0072849
 hup: Command not found.
LAPW0 END
LAPW1 END
LAPW2 END
CORE  END
MIXER END
 ec cc and fc_conv 1 1 1

  stop



 __**___
 Wien mailing list
 w...@zeus.theochem.tuwien.ac._**_at
 
 mailto:Wien@zeus.theochem.**tuwien.ac.atWien@zeus.theochem.tuwien.ac.at
 
 
 http://zeus.theochem.tuwien.__**ac.at/mailman/listinfo/wienhttp://ac.at/mailman/listinfo/wien

 
 http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 
 SEARCH the MAILING-LIST at:
 http://www.mail-archive.com/__**w...@zeus.theochem.tuwien.ac._**
 _at/index.htmlhttp://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac.__at/index.html
 http://www.mail-archive.com/**w...@zeus.theochem.tuwien.ac.**
 at/index.htmlhttp://www.mail-archive.com/wien

Re: [Wien] problem in creating input for dmftproj from wien2k

[wasim raja Mondal]

Dear sir
   sorry for asking silly question . I have created almblm.coeff.
This is the output file

root@chimera:~/new_calculation# x lapw2 -almd
U|U :  1  01.00

U|U_dot :  1  00.00

U_dot|U_dot :  1  00.014008

   0   2 F T F
   0   2 F T F
 Semicore for L=0

U_LO|U_LO :  1  01.00

U|U_LO :  1  00.121592

U_dot|U_LO :  1  0   -0.081938

 End semicore

 nLO_prn =1
U|U :  1  11.00

U|U_dot :  1  10.00

U_dot|U_dot :  1  10.454516

   1   2 F T F
   1   2 F T F
 Semicore for L=1

U_LO|U_LO :  1  11.00

U|U_LO :  1  10.364169

U_dot|U_LO :  1  10.622060

 End semicore

 nLO_prn =1
U|U :  1  21.00

U|U_dot :  1  20.00

U_dot|U_dot :  1  20.198437

   2   1 F F F
 nLO_prn =0
U|U :  1  31.00

U|U_dot :  1  30.00

U_dot|U_dot :  1  30.004123

 nLO_prn =0
U|U :  2  01.00

U|U_dot :  2  0   -0.00

U_dot|U_dot :  2  00.025440

   0   2 F T F
   0   2 F T F
 Semicore for L=0

U_LO|U_LO :  2  01.00

U|U_LO :  2  00.974307

U_dot|U_LO :  2  00.035891

 End semicore

 nLO_prn =1
U|U :  2  11.00

U|U_dot :  2  1   -0.00

U_dot|U_dot :  2  10.048156

   1   1 F F F
 nLO_prn =0
U|U :  2  21.00

U|U_dot :  2  2   -0.00

U_dot|U_dot :  2  20.003584

 nLO_prn =0
U|U :  2  31.00

U|U_dot :  2  3   -0.00

U_dot|U_dot :  2  30.001130

 nLO_prn =0
 MODUS=ALMD
 ALMBLM coeff. have been printed. lapw2 stop
 LAPW2 END
0.3u 0.2s 0:00.96 62.5% 0+0k 15336+3312io 61pf+0w
root@chimera:~/new_calculation#




Regards
wasim


On Tue, Apr 30, 2013 at 12:43 PM, wasim raja Mondal wasimr.mon...@gmail.com
 wrote:

 Dear sir,
   I have just taken TiC example from user guide and run for
 non-spin polarised calculation.

 Regards
 wasim


 On Tue, Apr 30, 2013 at 12:12 PM, Peter Blaha 
 pbl...@theochem.tuwien.ac.at wrote:

 Mixing spin-polarized and non-spinpolarized calculations ??
 (run_lapw and runsp_lapw )


 On 04/30/2013 07:45 AM, wasim raja Mondal wrote:

 Dear Prof. Peter Blaha

 I have gone through the shell-script of the user-guide. I found -almd
 flag and -qdmft flag for the dmft. But i am not getting how to run. I
 will start with the usual process as described in the quick start part
 in the user guide and going in the the session directory and type in the
 terminal  lapw2 -almd command. I tried this and got the error.

 Error in LAPW2
   'LAPW2' - can't open unit: 18
   'LAPW2' -filename: wien.vsp
   'LAPW2' -  status: old  form: formatted

 I do not know the correct process. Please help me.

 Regards
 wasim


 On Fri, Apr 26, 2013 at 7:09 PM, Peter Blaha
 pbl...@theochem.tuwien.ac.at 
 mailto:pblaha@theochem.**tuwien.ac.atpbl...@theochem.tuwien.ac.at
 wrote:

 Check the UG. These two files are ceated ONLY when using a special
 switch/input for lapw2.


 On 04/26/2013 02:48 PM, wasim raja Mondal wrote:

 Dear Prof. peter blaha and wien2k experts,

 I have installed wien2k_12 version in my ubuntu desktop. I have
 run the
 TiC example. I want to do LDA+DMFT calculation. For that I will
 take the
 output of wien2k and run  dmftproj which is a part of TRIQS (I
 have
 installed it). According to the dmftproj manual, after succesful
 run of
 runscf there will be created two file. One is case.almblm and
 another is
 case.dmftsym. The last file that is case.dmftsym has been
 created but
 nothing is there inside the file and another file (case.almblm)
 has not
 been created. what should i do for creating the input file for
 dmftproj.
 I am giving the dayfile of my scf run of TiC. Please help me.

 Regards
 wasim

 hup: Command not found.
LAPW0 END
LAPW1 END
LAPW2 END
CORE  END
MIXER END
 ec cc and fc_conv 0 1 1
 in cycle 2ETEST: 0   CTEST: 0
 hup: Command not found.
LAPW0 END
LAPW1 END
LAPW2 END
CORE  END
MIXER END
 ec cc and fc_conv 0 1 1
 in cycle 3ETEST: 0   CTEST: 0
 hup: Command not found.
LAPW0 END
LAPW1 END
LAPW2 END
CORE  END
MIXER END
 ec cc and fc_conv 0 1 1
 in cycle 4ETEST: .109225475000   CTEST: .4629260
 hup: Command not found.
LAPW0 END
LAPW1 END
LAPW2 END
CORE  END
MIXER END
 ec cc and fc_conv 0 1 1
 in cycle 5ETEST

[Wien] w2web problem

[wasim raja Mondal]

Dear wien2k experts,

I have reinstalled wien2k_12 version in ubuntu 11.0 with ifort compiler
(version 13.0) and mkl liberary . I have compiled all the programmes with
no error . In the last step of ./siteconfigure_lapw I have chosen the perl
path as /usr/bin/perl. After I did the userconfig_lapw  when I am trying
to connect w2web I am getting this error

-bash: /opt/wien/w2web: q: bad interpreter: No such file or directory


I am in root directory.

My bashrc in directory is

# added by WIEN2k: BEGIN
# 
alias lsi=ls -aslp *.in*
alias lso=ls -aslp *.ou*
alias lsd=ls -aslp *.def
alias lsc=ls -aslp *.cl*
alias lss=ls -aslp *.sc*
alias lse=ls -aslp *.error
alias pslapw=ps -ef |grep lapw
alias cdw=cd /root/WIEN2k
export OMP_NUM_THREADS=1
#export LD_LIBRARY_PATH=.
export EDITOR=emacs
export SCRATCH=./
export WIENROOT=/opt/wien
export W2WEB_CASE_BASEDIR=/root/WIEN2k
export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin
export PDFREADER=acroread
export PATH=$PATH:$WIENROOT:$STRUCTEDIT_PATH:.
export OCTAVE_EXEC_PATH=${PATH}::
export OCTAVE_PATH=${STRUCTEDIT_PATH}::

export PATH=$PATH:$WIENROOT:.
ulimit -s unlimited
alias octave=octave -p $OCTAVE_PATH
# 
# added by WIEN2k: END


Please help me.

Regards
wasim
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] error in scf run

[wasim raja Mondal]

Dear wien2k expert,

I have installed wien2k version 12.1 in ubuntu system succesfully  with no
error in compilation.
I am running TiC example. I am getting this error in scf running.

hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 2ETEST: 0   CTEST: 0
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 3ETEST: 0   CTEST: 0
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 4ETEST: .109225475000   CTEST: .4629260
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 5ETEST: .08167572   CTEST: .1775404
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 6ETEST: .01945637   CTEST: .1804727
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 7ETEST: .002694625000   CTEST: .0759627
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 8ETEST: .00308164   CTEST: .0208062
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 9ETEST: .00033836   CTEST: .0072849
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 1 1 1

   stop


regards
wasim
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] compilation error in libary

[wasim raja Mondal]

Dear wien user

I am installing wien2k_12.  For that I am installing mpich3.0.3. First I
configuring this way in the terminal

export FC=ifort

./configure --prefix= /opt/mpich-3.0.3/mpich-install21 | tee c.txt

The path ifort in the bashrc file is

source /opt/intel/Compiler/11.0/074/
bin/intel64/ifortvars_intel64.sh
source /opt/intel/Compiler/11.0/074/bin/intel64/idbvars.sh
source /opt/intel/Compiler/11.0/074/mkl/tools/environment/mklvars64.sh



But this is showing this error

gnu/4.6.1/../../.. -lgfortran -lm -lquadmath
checking whether gfortran accepts the FLIBS found by autoconf... yes
checking whether gcc links with FLIBS found by autoconf... yes
checking whether Fortran 77 and C objects are compatible... yes
checking for linker for Fortran main program... Use Fortran to link programs
checking for Fortran 77 name mangling... lower uscore
checking for libraries to link Fortran main with C stdio routines... none
checking whether Fortran init will work with C... yes
checking for extension for Fortran 90 programs... unknown!
checking whether the Fortran 90 compiler (ifort) works... configure:
WARNING: installation or configuration problem: Fortran 90 compiler cannot
create executables.
checking whether Fortran 90 compiler works with Fortran 77 compiler...
configure: WARNING: See config.log for the failed test program and its
output.
no
configure: error: The selected Fortran 90 compiler ifort does not work with
the selected Fortran 77 compiler gfortran.  Use the environment variables
FC and F77 respectively to select compatible Fortran compilers.  The check
here tests to see if a main program compiled with the Fortran 90 compiler
can link with a subroutine compiled with the Fortran 77 compiler.


Please give me some suggestion.
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] compilation erroe during installation

[wasim raja Mondal]

Dear wien2k developer

I am installing wien2k in ubuntu 11.0 operating system. I chose ifort  and
cc compiler. I have given also installed  mpich-3.0.3 and fftw 2.1.5 in the
system. I have compiled all the program and check the error message in
compile.msg for each program. I have found error in 12 SRC_* programe and
other programe are successfully installed. For example I giving one error
file given below in the SRC_lapwo programme... please help me.



ifort -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback  -c
ykav.f
ykav.f(26): (col. 10) remark: LOOP WAS VECTORIZED.
ifort -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback  -c
ylm.f
cc -c W2kutils.c
ifort -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback  -c
W2kinit.F
ifort -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback  -c
vx_screened.f
ifort -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback  -c
lyp.f
ifort -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback  -c
vwn5.f
vwn5.f(15): (col. 7) remark: BLOCK WAS VECTORIZED.
vwn5.f(19): (col. 7) remark: BLOCK WAS VECTORIZED.
vwn5.f(23): (col. 7) remark: BLOCK WAS VECTORIZED.
ifort -o lapw0 cputim.o modules.o fftpack_helpers.o fft_modules.o
reallocate.o ainv.o am05_xscss.o b88.o blyp.o brj.o charg2.o  charg3.o
charge.o chfac.o chslv.o corgga.o corpbe_revtpss.o corpbe_tpss.o
cub_xc_back.o corlsd.o dfxhpbe.o dfxrevtpss.o dfxtpss.o drho.o dylm.o efg.o
energy.o epot1.o eramps.o errclr.o errflg.o ev92.o ev92ex.o exch.o exch17.o
fithi.o fxhpbe.o fx_revtpss.o fx_tpss.o gbass.o gcor.o gea.o geaex.o
getff1.o getfft.o gpoint.o gpointm.o grans.o gtfnam.o hcth.o htbs.o
ifflim.o kcis.o lapw0.o latgen.o multfc.o multsu.o outerr.o pbea.o pbem.o
pbe1.o pbe2.o pbesol.o poissn.o potfac.o pwxad4.o pwxad5.o qranf.o
readstruct.o rean0.o rean1.o rean3.o rean4.o rhopw.o rotate.o rotdef.o
rpbe.o setff0.o setff1.o setfft.o setff2.o seval.o sevald.o sevaldd.o
sevali.o sevalin.o sicpbe.o sicpbe_revtpss.o sicpbe_tpss.o sogga.o sphbes.o
spline.o srolyl.o stern.o sumfac.o suml.o SymmRot.o th1.o th2.o vpw91.o
vresp.o vs98.o vxc15.o vxc16.o vxc17.o vxc24.o vxc26.o vxclm2.o vxcpw2.o
vxi35.o vxi35a.o wc05.o workf1.o xcener.o xcpot.o xcpot1.o xcpot3.o ykav.o
ylm.o W2kutils.o W2kinit.o vx_screened.o lyp.o vwn5.o  -FR -mp1 -w
-prec_div -pc80 -pad -align -DINTEL_VML -traceback
-L/opt/intel/11.0/074/mkl/lib/em64t -pthread -i-static -lmkl_lapack -lmkl
-lguide
W2kinit.o: In function `w2kinit_':
W2kinit.F:(.text+0x133): undefined reference to `vmlsetmode_'
make[1]: *** [lapw0] Error 1
make[1]: Leaving directory `/home/naushad/attem_install/SRC_lapw0'
make: *** [seq] Error 2
make: *** No rule to make target `complex'.  Stop.
if [ -f .sequential ]; then \
   rm -f .sequential modules.o fft_modules.o reallocate.o energy.o
getff1.o getfft.o gtfnam.o lapw0.o rean0.o rean3.o rean4.o setff1.o
setff2.o setfft.o xcpot1.o xcpot3.o eramps.o  W2kinit.o *.mod; \
fi
touch .parallel
make PARALLEL='-DParallel' lapw0_mpi \
  FORT=mpif90 FFLAGS=' -FR -mp1 -w -prec_div -pc80 -pad -align
-DINTEL_VML -traceback  -DFFTW3 '-DParallel''
make[1]: Entering directory `/home/naushad/attem_install/SRC_lapw0'
mpif90 -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback
-DFFTW3 -DParallel -c modules.F
gfortran: error: unrecognized option ‘-prec_div’
gfortran: error: unrecognized option ‘-pc80’
gfortran: error: unrecognized option ‘-pad’
gfortran: error: unrecognized option ‘-align’
gfortran: error: unrecognized option ‘-traceback’
make[1]: *** [modules.o] Error 1
make[1]: Leaving directory `/home/naushad/attem_install/SRC_lapw0'
make: *** [para] Error 2
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] compilation erroe during installation

[wasim raja Mondal]

Dear Gavin

 Thanks for your reply. I am giving the details of the Makefile of the
SRC_lapw file.

SUFFIXES:.F
.SUFFIXES:.F90
SHELL = /bin/sh
FC = ifort
MPF = mpif90
CC = cc
FOPT =  -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback
FPOPT =  $(FOPT) -DFFTW2
DParallel = '-DParallel'
FGEN = $(PARALLEL)
LDFLAGS = $(FOPT) -L/opt/intel/11.0/074/mkl/lib/em64t -pthread -i-static
R_LIBS = -lmkl_lapack -lmkl -lguide
RP_LIBS = -lmkl_scalapack -lmkl_blacs_lp64
-L/opt/fftw-2.1.5/fftw-install/lib -lfftw2.1.5_mpi -lftw2.1.5 $(R_LIBS)

S_EXECNAME = lapw0
P_EXECNAME = lapw0_mpi



WIth this when I am compiling SRC_lapw i am facing the same error. But with
no gfortran error


W2kinit.o: In function `w2kinit_':
W2kinit.F:(.text+0x133): undefined reference to `vmlsetmode_'
make[1]: *** [lapw0] Error 1
make[1]: Leaving directory `/home/naushad/attem_install/SRC_lapw0'
make: *** [seq] Error 2


As it was suggested in the previous mail, my mkl_vml.f file is given below

/opt/intel/Compiler/11.0/074/mkl/include/mkl_vml.fi



Please give me some suggestion.


Regards
wasim


On Wed, Apr 17, 2013 at 8:39 PM, Gavin Abo gs...@crimson.ua.edu wrote:

  Looks like you are using Wien2k 12.1.

 Sequential Build

 a) I see no -DFFTW2 in your compiler options and -lfftw in your R_LIB
 for fftw 2.1.5.  So I assume you have used the patches to vresp.F
 and fft_modules.F for the fftpack [
 http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-November/017911.html
 ].

 b) Your sequential settings seem to be okay assuming you are using ifort
 and mkl 11.0.074 [
 http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-February/012160.html].
 Regarding undefined reference to `vmlsetmode_', I don't know why you are
 getting this error.  My guess is it might be an environmental setting
 problem with a missing path for the mkl include directory containing 
 mkl_vml.fi [
 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05385.html
 ].

 MPI Parallel Build

 c) As Prof. Blaha has said previously on the mailing list:

 Once you installed and can run the sequential version, you can go on with
 the mpi-version. But note: it makes sense only if you have a larger cluster
 with infiniband network, or a super-server with shared memory and at
 least 8 cores). We have a k-point parallel version, which does not need
 mpi, but is perfect for a small cluster with a common NFS filesystem.

 If you have the necessary hardware described in c):

 d) You should be using -DFFTW2, not -DFFTW3, in FPOPT and the path and
 library in RP_LIBS for fftw 2.1.5.

 e) For fftw 2.1.5, I assume you have applied the additional fix to
 fft_modules.F [
 http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-December/018007.html
 ].

 f) Regarding gfortran: error: unrecognized option, you need to recompile
 mpich-3.0.3 with ifort instead of gfortran.

 On 4/17/2013 12:19 AM, wasim raja Mondal wrote:

  Dear wien2k developer

  I am installing wien2k in ubuntu 11.0 operating system. I chose ifort
 and cc compiler. I have given also installed  mpich-3.0.3 and fftw 2.1.5 in
 the system. I have compiled all the program and check the error message in
 compile.msg for each program. I have found error in 12 SRC_* programe and
 other programe are successfully installed. For example I giving one error
 file given below in the SRC_lapwo programme... please help me.

 ifort -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback  -c
 ykav.f
 ...

 ifort -o lapw0 cputim.o modules.o fftpack_helpers.o fft_modules.o
 reallocate.o ainv.o am05_xscss.o b88.o blyp.o brj.o charg2.o  charg3.o
 charge.o chfac.o chslv.o corgga.o corpbe_revtpss.o corpbe_tpss.o
 cub_xc_back.o corlsd.o dfxhpbe.o dfxrevtpss.o dfxtpss.o drho.o dylm.o efg.o
 energy.o epot1.o eramps.o errclr.o errflg.o ev92.o ev92ex.o exch.o exch17.o
 fithi.o fxhpbe.o fx_revtpss.o fx_tpss.o gbass.o gcor.o gea.o geaex.o
 getff1.o getfft.o gpoint.o gpointm.o grans.o gtfnam.o hcth.o htbs.o
 ifflim.o kcis.o lapw0.o latgen.o multfc.o multsu.o outerr.o pbea.o pbem.o
 pbe1.o pbe2.o pbesol.o poissn.o potfac.o pwxad4.o pwxad5.o qranf.o
 readstruct.o rean0.o rean1.o rean3.o rean4.o rhopw.o rotate.o rotdef.o
 rpbe.o setff0.o setff1.o setfft.o setff2.o seval.o sevald.o sevaldd.o
 sevali.o sevalin.o sicpbe.o sicpbe_revtpss.o sicpbe_tpss.o sogga.o sphbes.o
 spline.o srolyl.o stern.o sumfac.o suml.o SymmRot.o th1.o th2.o vpw91.o
 vresp.o vs98.o vxc15.o vxc16.o vxc17.o vxc24.o vxc26.o vxclm2.o vxcpw2.o
 vxi35.o vxi35a.o wc05.o workf1.o xcener.o xcpot.o xcpot1.o xcpot3.o ykav.o
 ylm.o W2kutils.o W2kinit.o vx_screened.o lyp.o vwn5.o  -FR -mp1 -w
 -prec_div -pc80 -pad -align -DINTEL_VML -traceback
 -L/opt/intel/11.0/074/mkl/lib/em64t -pthread -i-static -lmkl_lapack -lmkl
 -lguide
 W2kinit.o: In function `w2kinit_':
 W2kinit.F:(.text+0x133): undefined reference to `vmlsetmode_'
 make[1]: *** [lapw0] Error 1
 make[1]: Leaving directory `/home/naushad/attem_install/SRC_lapw0'
 make: *** [seq] Error 2
 make