[Wien] Missing data in DOS plot & data file

2011-11-28 Thread J. K. Balamurugan 
Dear Prof. Blaha,

I am sorry that still I am with the same problem.

I do not find any "" in the qtl file. I also tried with the qtl program
to generate case.qtlup/dn. I could not get rid of the problem of missing
data points.

Additionally, I tried with calculating the same for another similar
compound. The same problem came with little difference/improvement came up:
the DOS for spin up electrons are fine but for spin down electrons the data
are missing in the data file while the picture showed no problem! I tried
change the energy range of my calculation; I tried in the number of partial
DOS (of different atoms) in the DOS calculation. Every time I did, "NaN"
comes in the energy range 1.97692  to  2.30346 eV for the spin down
electrons - even though the plot is free from this problem (please see the
attached picture). Note that this time the data are missing above the Fermi
level.

I tried many repetition and approaches and now I am tired! Was this could
be the problem with the memory usage since we in our group three scholars
calculate using the same machine simultaneously?

With regards
K. Balamurugan
Pittsburgh, USA

On Tue, Nov 22, 2011 at 2:35 AM, Peter Blaha
wrote:

> Maybe there are   "" in the qtl file ?
>
> Check the bands with energies just below EF.
>
> Alternatively, try the   qtl program to generate case.qtlup/dn
>
> Am 21.11.2011 17:24, schrieb J. K. Balamurugan:
>
>> Dear Prof. Blaha,
>> Thanks for the suggestions. There is no NaN in either case.qtlup/dn file.
>> I could find full data plot when the total DOS for spin down electrons
>> alone is selected in the "Edit input-file for TETRA" menu. The problem of
>> missing data persists if I select
>> the partial DOS of different atoms and orbitals in the system. But, for
>> me it is necessary to resolve the partial DOS.
>> Thanks.
>>
>> On Mon, Nov 21, 2011 at 1:49 AM, Peter Blaha <
>> pblaha at theochem.tuwien.ac.at > theochem.**tuwien.ac.at>>
>> wrote:
>>
>>Check case.qtlup/dn. Are there some NaN as well ?
>>It could come from some not well set energy parameters.
>>
>>Am 21.11.2011 02:58, schrieb J. K. Balamurugan:
>>
>>Dear Wien2k developers and users,
>>
>>I am using Wien2k 11.1 version for calculating band structure thee
>> and DOS of some non-magnetic and magnetic systems. Fewer times I find that
>> in the DOS plots and in the
>>DOS data
>>file a portion of data is missing! I use PBE-GGA functional with
>> 1000 k-points and RKmax = 8 for my calculations. The structure is
>> non-centrosymmetric. In the case of a
>>non-magnetic quaternary semiconducting sulfide, I got the DOS plot
>> and data wherein some portion of graph and data were missing. I
>> recalculated the DOS and found the same
>>problem.
>>I repeated the whole calculation in another folder/experiment
>> starting from structure generation, initialization etc, yet the problem
>> persists. After that I left that work
>>as it
>>is - uncompleted!
>>
>>Following the above I calculated another magnetic system in which
>> Fe is the magnetic element with same structure and I got everything fine.
>> Full DOS data and plot I got.
>>But, when
>>I continued the same method for a third compound with the same
>> structure I got that problem again. DOS of spin up electrons' plot and
>> graph are perfectly OK. But, for spin
>>down
>>electrons I got the same problem that some portion of data are
>> missing.
>>
>>I have attached a picture file (*png format). Please view and note
>> that in energy range -0.38355 eV to -0.05701 eV, in the pictures there is
>> no graph-line showing the DOS and
>>correspondingly the letters "NaN" instead of numbers appear in the
>> data file. (I am not able to send the data file as the file size bigger
>> than the allowed 40kB for the
>>mailinglist.) I do not know any other users faced this problem in
>> Wien2k. I am also looking for some suggestions to get the full data and
>> graph-line in the picture.
>>
>>Thanks.
>>
>>With kind regards,
>>
>>K.  Balamurugan
>>Pittsburgh, USA.
>>
>>
>>
>>__**___
>>Wien mailing list
>>Wien at zeus.theochem.tuwien.ac._**_at > zeus.theochem.**
>> tuwien.ac.at >
>>
>> http://zeus.theochem.tuwien.__**ac.at/mailman/listinfo/wien<
>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien
>> >
>>
>>
>>--
>>
>>  P.Blaha
>>--**__**
>> --__--
>>
>>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>>Phone: +43-1-58801-165300  FAX:
>> +43-1-58801-165982 
>>Email: blaha at theochem.tuwien.ac.at

[Wien] Missing data in DOS plot & data file

2011-11-22 Thread Peter Blaha 
Maybe there are   "" in the qtl file ?

Check the bands with energies just below EF.

Alternatively, try the   qtl program to generate case.qtlup/dn

Am 21.11.2011 17:24, schrieb J. K. Balamurugan:
> Dear Prof. Blaha,
> Thanks for the suggestions. There is no NaN in either case.qtlup/dn file.
> I could find full data plot when the total DOS for spin down electrons alone 
> is selected in the "Edit input-file for TETRA" menu. The problem of missing 
> data persists if I select
> the partial DOS of different atoms and orbitals in the system. But, for me it 
> is necessary to resolve the partial DOS.
> Thanks.
>
> On Mon, Nov 21, 2011 at 1:49 AM, Peter Blaha  > wrote:
>
> Check case.qtlup/dn. Are there some NaN as well ?
> It could come from some not well set energy parameters.
>
> Am 21.11.2011 02:58, schrieb J. K. Balamurugan:
>
> Dear Wien2k developers and users,
>
> I am using Wien2k 11.1 version for calculating band structure thee 
> and DOS of some non-magnetic and magnetic systems. Fewer times I find that in 
> the DOS plots and in the
> DOS data
> file a portion of data is missing! I use PBE-GGA functional with 1000 
> k-points and RKmax = 8 for my calculations. The structure is 
> non-centrosymmetric. In the case of a
> non-magnetic quaternary semiconducting sulfide, I got the DOS plot 
> and data wherein some portion of graph and data were missing. I recalculated 
> the DOS and found the same
> problem.
> I repeated the whole calculation in another folder/experiment 
> starting from structure generation, initialization etc, yet the problem 
> persists. After that I left that work
> as it
> is - uncompleted!
>
> Following the above I calculated another magnetic system in which Fe 
> is the magnetic element with same structure and I got everything fine. Full 
> DOS data and plot I got.
> But, when
> I continued the same method for a third compound with the same 
> structure I got that problem again. DOS of spin up electrons' plot and graph 
> are perfectly OK. But, for spin
> down
> electrons I got the same problem that some portion of data are 
> missing.
>
> I have attached a picture file (*png format). Please view and note 
> that in energy range -0.38355 eV to -0.05701 eV, in the pictures there is no 
> graph-line showing the DOS and
> correspondingly the letters "NaN" instead of numbers appear in the 
> data file. (I am not able to send the data file as the file size bigger than 
> the allowed 40kB for the
> mailinglist.) I do not know any other users faced this problem in 
> Wien2k. I am also looking for some suggestions to get the full data and 
> graph-line in the picture.
>
> Thanks.
>
> With kind regards,
>
> K.  Balamurugan
> Pittsburgh, USA.
>
>
>
> _
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.__at  zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien 
> 
>
>
> --
>
>   P.Blaha
> 
> --__--__--
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300  FAX: 
> +43-1-58801-165982 
> Email: blaha at theochem.tuwien.ac.at  theochem.tuwien.ac.at>WWW: http://info.tuwien.ac.at/__theochem/ 
> 
> 
> --__--__--
> _
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.__at  zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien 
> 
>
>
>
>
> --
> /K. Balamurugan
> Pittsburgh, USA.
> +1 412 961 5055/
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] Missing data in DOS plot & data file

2011-11-21 Thread Parker, David S. 
JK, look in wherever you have the "SRC_tetra" directory, the tetra Makefile 
should be in there. Then once it is compiled copy the executable "tetra" to 
your $WIENROOT directory - where you keep the executables. - David


On 11/21/11 12:30 PM, "J. K. Balamurugan"  wrote:

Dear Prof. David,

As you have mentioned I do not find the 'NaN' in the case.qtlup/dn files.
While I hope that your suggestion could help me to get the full data & plot
of DOS, I do not understand/know where/what file in which I must add the
flag that you have mentioned - I mean I do not understand which file you
mean by "tetra Makefile". I hope you can write for me and others a littler
more in detail. I also bit worried by your note that "other optimization
flags may vary " as whether the addition of the flag might give any
error or wrong results.

Thanks.

On Mon, Nov 21, 2011 at 8:51 AM, Parker, David S.  wrote:

> Dear J K and everyone else: The instructions below were helpful in solving
> a problem
> With tetra producing some DOS and partial DOS values as 'NaN' despite the
> lack
> Of an 'NaN' in the corresponding case.qtl file.  To fix just add the flag
> ("-fp-model precise") below at the end
> Of this line in the tetra Makefile, i.e.
>
> FOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
> -fp-model precise
>
> Note that the other optimization flags may vary depending upon your
> compiler, architecture, etc.
>
> And then compile using "make" as usual.
>
> Good luck - David Parker
>
>
>
> On 11/20/11 9:58 PM, "J. K. Balamurugan"  wrote:
>
> Dear Wien2k developers and users,
>
> I am using Wien2k 11.1 version for calculating band structure thee and DOS
> of some non-magnetic and magnetic systems. Fewer times I find that in the
> DOS plots and in the DOS data file a portion of data is missing! I use
> PBE-GGA functional with 1000 k-points and RKmax = 8 for my calculations.
> The structure is non-centrosymmetric. In the case of a non-magnetic
> quaternary semiconducting sulfide, I got the DOS plot and data wherein some
> portion of graph and data were missing. I recalculated the DOS and found
> the same problem. I repeated the whole calculation in another
> folder/experiment starting from structure generation, initialization etc,
> yet the problem persists. After that I left that work as it is -
> uncompleted!
>
> Following the above I calculated another magnetic system in which Fe is the
> magnetic element with same structure and I got everything fine. Full DOS
> data and plot I got. But, when I continued the same method for a third
> compound with the same structure I got that problem again. DOS of spin up
> electrons' plot and graph are perfectly OK. But, for spin down electrons I
> got the same problem that some portion of data are missing.
>
> I have attached a picture file (*png format). Please view and note that in
> energy range -0.38355 eV to -0.05701 eV, in the pictures there is no
> graph-line showing the DOS and correspondingly the letters "NaN" instead of
> numbers appear in the data file. (I am not able to send the data file as
> the file size bigger than the allowed 40kB for the mailinglist.) I do not
> know any other users faced this problem in Wien2k. I am also looking for
> some suggestions to get the full data and graph-line in the picture.
>
> Thanks.
>
> With kind regards,
>
> K.  Balamurugan
> Pittsburgh, USA.
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> hxxp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



--
*K. Balamurugan
Pittsburgh, USA.
+1 412 961 5055*

[Wien] Missing data in DOS plot & data file

2011-11-21 Thread J. K. Balamurugan 
Dear Prof. David,

As you have mentioned I do not find the 'NaN' in the case.qtlup/dn files.
While I hope that your suggestion could help me to get the full data & plot
of DOS, I do not understand/know where/what file in which I must add the
flag that you have mentioned - I mean I do not understand which file you
mean by "tetra Makefile". I hope you can write for me and others a littler
more in detail. I also bit worried by your note that "other optimization
flags may vary " as whether the addition of the flag might give any
error or wrong results.

Thanks.

On Mon, Nov 21, 2011 at 8:51 AM, Parker, David S.  wrote:

> Dear J K and everyone else: The instructions below were helpful in solving
> a problem
> With tetra producing some DOS and partial DOS values as 'NaN' despite the
> lack
> Of an 'NaN' in the corresponding case.qtl file.  To fix just add the flag
> ("-fp-model precise") below at the end
> Of this line in the tetra Makefile, i.e.
>
> FOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
> -fp-model precise
>
> Note that the other optimization flags may vary depending upon your
> compiler, architecture, etc.
>
> And then compile using "make" as usual.
>
> Good luck - David Parker
>
>
>
> On 11/20/11 9:58 PM, "J. K. Balamurugan"  wrote:
>
> Dear Wien2k developers and users,
>
> I am using Wien2k 11.1 version for calculating band structure thee and DOS
> of some non-magnetic and magnetic systems. Fewer times I find that in the
> DOS plots and in the DOS data file a portion of data is missing! I use
> PBE-GGA functional with 1000 k-points and RKmax = 8 for my calculations.
> The structure is non-centrosymmetric. In the case of a non-magnetic
> quaternary semiconducting sulfide, I got the DOS plot and data wherein some
> portion of graph and data were missing. I recalculated the DOS and found
> the same problem. I repeated the whole calculation in another
> folder/experiment starting from structure generation, initialization etc,
> yet the problem persists. After that I left that work as it is -
> uncompleted!
>
> Following the above I calculated another magnetic system in which Fe is the
> magnetic element with same structure and I got everything fine. Full DOS
> data and plot I got. But, when I continued the same method for a third
> compound with the same structure I got that problem again. DOS of spin up
> electrons' plot and graph are perfectly OK. But, for spin down electrons I
> got the same problem that some portion of data are missing.
>
> I have attached a picture file (*png format). Please view and note that in
> energy range -0.38355 eV to -0.05701 eV, in the pictures there is no
> graph-line showing the DOS and correspondingly the letters "NaN" instead of
> numbers appear in the data file. (I am not able to send the data file as
> the file size bigger than the allowed 40kB for the mailinglist.) I do not
> know any other users faced this problem in Wien2k. I am also looking for
> some suggestions to get the full data and graph-line in the picture.
>
> Thanks.
>
> With kind regards,
>
> K.  Balamurugan
> Pittsburgh, USA.
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
*K. Balamurugan
Pittsburgh, USA.
+1 412 961 5055*
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[Wien] Missing data in DOS plot & data file

2011-11-21 Thread J. K. Balamurugan 
Dear Prof. Blaha,

Thanks for the suggestions. There is no NaN in either case.qtlup/dn file.

I could find full data plot when the total DOS for spin down electrons
alone is selected in the "Edit input-file for TETRA" menu. The problem of
missing data persists if I select the partial DOS of different atoms and
orbitals in the system. But, for me it is necessary to resolve the partial
DOS.

Thanks.



On Mon, Nov 21, 2011 at 1:49 AM, Peter Blaha
wrote:

> Check case.qtlup/dn. Are there some NaN as well ?
> It could come from some not well set energy parameters.
>
> Am 21.11.2011 02:58, schrieb J. K. Balamurugan:
>
>> Dear Wien2k developers and users,
>>
>> I am using Wien2k 11.1 version for calculating band structure thee and
>> DOS of some non-magnetic and magnetic systems. Fewer times I find that in
>> the DOS plots and in the DOS data
>> file a portion of data is missing! I use PBE-GGA functional with 1000
>> k-points and RKmax = 8 for my calculations. The structure is
>> non-centrosymmetric. In the case of a
>> non-magnetic quaternary semiconducting sulfide, I got the DOS plot and
>> data wherein some portion of graph and data were missing. I recalculated
>> the DOS and found the same problem.
>> I repeated the whole calculation in another folder/experiment starting
>> from structure generation, initialization etc, yet the problem persists.
>> After that I left that work as it
>> is - uncompleted!
>>
>> Following the above I calculated another magnetic system in which Fe is
>> the magnetic element with same structure and I got everything fine. Full
>> DOS data and plot I got. But, when
>> I continued the same method for a third compound with the same structure
>> I got that problem again. DOS of spin up electrons' plot and graph are
>> perfectly OK. But, for spin down
>> electrons I got the same problem that some portion of data are missing.
>>
>> I have attached a picture file (*png format). Please view and note that
>> in energy range -0.38355 eV to -0.05701 eV, in the pictures there is no
>> graph-line showing the DOS and
>> correspondingly the letters "NaN" instead of numbers appear in the data
>> file. (I am not able to send the data file as the file size bigger than the
>> allowed 40kB for the
>> mailinglist.) I do not know any other users faced this problem in Wien2k.
>> I am also looking for some suggestions to get the full data and graph-line
>> in the picture.
>>
>> Thanks.
>>
>> With kind regards,
>>
>> K.  Balamurugan
>> Pittsburgh, USA.
>>
>>
>>
>> __**_
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.**at 
>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien
>>
>
> --
>
>  P.Blaha
> --**--**
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/**
> theochem/ 
> --**--**
> --
> __**_
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.**at 
> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien
>



-- 
*K. Balamurugan
Pittsburgh, USA.
+1 412 961 5055*
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[Wien] Missing data in DOS plot & data file

2011-11-21 Thread Parker, David S. 
Dear J K and everyone else: The instructions below were helpful in solving a 
problem
With tetra producing some DOS and partial DOS values as 'NaN' despite the lack
Of an 'NaN' in the corresponding case.qtl file.  To fix just add the flag 
("-fp-model precise") below at the end
Of this line in the tetra Makefile, i.e.

FOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback 
-fp-model precise

Note that the other optimization flags may vary depending upon your compiler, 
architecture, etc.

And then compile using "make" as usual.

Good luck - David Parker



On 11/20/11 9:58 PM, "J. K. Balamurugan"  wrote:

Dear Wien2k developers and users,

I am using Wien2k 11.1 version for calculating band structure thee and DOS
of some non-magnetic and magnetic systems. Fewer times I find that in the
DOS plots and in the DOS data file a portion of data is missing! I use
PBE-GGA functional with 1000 k-points and RKmax = 8 for my calculations.
The structure is non-centrosymmetric. In the case of a non-magnetic
quaternary semiconducting sulfide, I got the DOS plot and data wherein some
portion of graph and data were missing. I recalculated the DOS and found
the same problem. I repeated the whole calculation in another
folder/experiment starting from structure generation, initialization etc,
yet the problem persists. After that I left that work as it is -
uncompleted!

Following the above I calculated another magnetic system in which Fe is the
magnetic element with same structure and I got everything fine. Full DOS
data and plot I got. But, when I continued the same method for a third
compound with the same structure I got that problem again. DOS of spin up
electrons' plot and graph are perfectly OK. But, for spin down electrons I
got the same problem that some portion of data are missing.

I have attached a picture file (*png format). Please view and note that in
energy range -0.38355 eV to -0.05701 eV, in the pictures there is no
graph-line showing the DOS and correspondingly the letters "NaN" instead of
numbers appear in the data file. (I am not able to send the data file as
the file size bigger than the allowed 40kB for the mailinglist.) I do not
know any other users faced this problem in Wien2k. I am also looking for
some suggestions to get the full data and graph-line in the picture.

Thanks.

With kind regards,

K.  Balamurugan
Pittsburgh, USA.

[Wien] Missing data in DOS plot & data file

2011-11-21 Thread Peter Blaha 
Check case.qtlup/dn. Are there some NaN as well ?
It could come from some not well set energy parameters.

Am 21.11.2011 02:58, schrieb J. K. Balamurugan:
> Dear Wien2k developers and users,
>
> I am using Wien2k 11.1 version for calculating band structure thee and DOS of 
> some non-magnetic and magnetic systems. Fewer times I find that in the DOS 
> plots and in the DOS data
> file a portion of data is missing! I use PBE-GGA functional with 1000 
> k-points and RKmax = 8 for my calculations. The structure is 
> non-centrosymmetric. In the case of a
> non-magnetic quaternary semiconducting sulfide, I got the DOS plot and data 
> wherein some portion of graph and data were missing. I recalculated the DOS 
> and found the same problem.
> I repeated the whole calculation in another folder/experiment starting from 
> structure generation, initialization etc, yet the problem persists. After 
> that I left that work as it
> is - uncompleted!
>
> Following the above I calculated another magnetic system in which Fe is the 
> magnetic element with same structure and I got everything fine. Full DOS data 
> and plot I got. But, when
> I continued the same method for a third compound with the same structure I 
> got that problem again. DOS of spin up electrons' plot and graph are 
> perfectly OK. But, for spin down
> electrons I got the same problem that some portion of data are missing.
>
> I have attached a picture file (*png format). Please view and note that in 
> energy range -0.38355 eV to -0.05701 eV, in the pictures there is no 
> graph-line showing the DOS and
> correspondingly the letters "NaN" instead of numbers appear in the data file. 
> (I am not able to send the data file as the file size bigger than the allowed 
> 40kB for the
> mailinglist.) I do not know any other users faced this problem in Wien2k. I 
> am also looking for some suggestions to get the full data and graph-line in 
> the picture.
>
> Thanks.
>
> With kind regards,
>
> K.  Balamurugan
> Pittsburgh, USA.
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] Missing data in DOS plot & data file

2011-11-20 Thread J. K. Balamurugan 
Dear Wien2k developers and users,

I am using Wien2k 11.1 version for calculating band structure thee and DOS
of some non-magnetic and magnetic systems. Fewer times I find that in the
DOS plots and in the DOS data file a portion of data is missing! I use
PBE-GGA functional with 1000 k-points and RKmax = 8 for my calculations.
The structure is non-centrosymmetric. In the case of a non-magnetic
quaternary semiconducting sulfide, I got the DOS plot and data wherein some
portion of graph and data were missing. I recalculated the DOS and found
the same problem. I repeated the whole calculation in another
folder/experiment starting from structure generation, initialization etc,
yet the problem persists. After that I left that work as it is -
uncompleted!

Following the above I calculated another magnetic system in which Fe is the
magnetic element with same structure and I got everything fine. Full DOS
data and plot I got. But, when I continued the same method for a third
compound with the same structure I got that problem again. DOS of spin up
electrons' plot and graph are perfectly OK. But, for spin down electrons I
got the same problem that some portion of data are missing.

I have attached a picture file (*png format). Please view and note that in
energy range -0.38355 eV to -0.05701 eV, in the pictures there is no
graph-line showing the DOS and correspondingly the letters "NaN" instead of
numbers appear in the data file. (I am not able to send the data file as
the file size bigger than the allowed 40kB for the mailinglist.) I do not
know any other users faced this problem in Wien2k. I am also looking for
some suggestions to get the full data and graph-line in the picture.

Thanks.

With kind regards,

K.  Balamurugan
Pittsburgh, USA.
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[Wien] Missing data in DOS plot & data file

2011-11-20 Thread Peter Blaha 
I can see that you have NaN ("not a numeric value") in the
data file.

Unfortunately, I cannot tell you anything why this happens,
because you do not tell me anything.

PS: send email WITHOUT   html-format, and not 4 pictures at once.
It is rather clear that when the data file is not ok, the pictures
will not be correct.

-- 
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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[Wien] Missing data in DOS plot & data file

2011-11-20 Thread J. K. Balamurugan 
Prof. Peter,

I thank you for the quick reply. I am sorry about the number of files that
I had attached and had given less information. I am sending that problem to
Wien2k mailing ID again with more information and only two files. I hope
that this will be helpful to the other users also.

With regards
K. Balamurugan
Pittsburg, USA.

On Sun, Nov 20, 2011 at 4:53 AM, Peter Blaha
wrote:

> I can see that you have NaN ("not a numeric value") in the
> data file.
>
> Unfortunately, I cannot tell you anything why this happens,
> because you do not tell me anything.
>
> PS: send email WITHOUT   html-format, and not 4 pictures at once.
> It is rather clear that when the data file is not ok, the pictures
> will not be correct.
>
> --
> --**---
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
> --**---
> __**_
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.**at 
> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien
>



-- 
*K. Balamurugan
Pittsburgh, USA.
+1 412 961 5055*
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