Re: [Wien] Band labeling

2015-10-26 Thread Fecher, Gerhard 
I guess that for the "topological" characterisation you need the irreducible 
representation 
of the bands and not just their number

e.g.: Gamma 6 (G6) means you have a e1/2 band, etc. see below

In the output of irrep you will find something like:

   The point group is Td 
   24 symmetry operations in  5 classes
   Table 81   on page  88 in Koster  et al [7]
   Table 73.4 on page 637 in Altmann et al [8]

   E   8C3   3C2  6IC4  6IC2`   

...
   --
   G6E1/2  2 1 0 /20  
   G7E5/2  2 1 0-/20  
   G8F3/2  4-1 0 0 0
etc

and then you find
(where 51 to 59 is the "Bandindex" of some bands at the Gamma-point (0,0,0) 
that I selected to be in the vicinity of the Fermi energy, as an example)


bnd ndg  eigval E2IC4  C2 2C2`   2IC2"
...
...
 51  2  0.505713 2.00+0.00i  1.00+0.00i  0.00+0.00i  1.41+0.00i  0.00+0.00i =G6 
 53  2  0.540351 2.00+0.00i  1.00+0.00i  0.00+0.00i -1.41+0.00i  0.00+0.00i =G7 
 55  4  0.594669 4.00+0.00i -1.00+0.00i  0.00+0.00i  0.00+0.00i  0.00+0.00i =G8 
 59  2  0.651442 2.00+0.00i  1.00+0.00i  0.00+0.00i -1.41+0.00i  0.00+0.00i =G7
... 

I guess the Band index -- here 51 etc. -- has not much meaning other than it is 
the number of a band with 1 being the number of the lowest state wherever 
Wien2k starts to count in the energy window,
if you start at the bottom of the valence band you will have different numbers.
as I told before you have to run lapw1, irrep etc. for 1 k-point with the 
correct switches !

Be sure to read and understand the textbooks [7,8] that are cited by Wien2k and 
that are given above.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Gavin Abo 
[gs...@crimson.ua.edu]
Gesendet: Montag, 26. Oktober 2015 10:24
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Band labeling

Take the TiC calculation for example (TiC.tar.gz).  In TiC.tar.gz, there is the 
file "TiC.spaghetti_ene".  In that file, you should see the lines:

  bandindex:   5
...
0.0   0.0   0.0   1.20853 -12.4
...
  bandindex:   6
...
0.0   0.0   0.0   1.20853   0.66740
...
  bandindex:   7
...
0.0   0.0   0.0   1.20853   0.66740
...

where Gamma is (0, 0, 0) [ 
http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-kv-list?gnum=225=optimized
 ]

[cid:part1.06040700.06010608@crimson.ua.edu]
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Re: [Wien] Band labeling

2015-10-26 Thread Gavin Abo 
Take the TiC calculation for example (TiC.tar.gz).  In TiC.tar.gz, there 
is the file "TiC.spaghetti_ene".  In that file, you should see the lines:


  bandindex:   5
...
0.0   0.0   0.0 1.20853 -12.4
...
  bandindex:   6
...
0.0   0.0   0.0 1.20853 0.66740
...
  bandindex:   7
...
0.0   0.0   0.0 1.20853 0.66740
...

where Gamma is (0, 0, 0) [ 
http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-kv-list?gnum=225=optimized 
]



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Re: [Wien] Band labeling

2015-10-26 Thread Fecher, Gerhard 
select 1 k-point (Gamma point)
and use irrep
see the manual for the correct switches

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von emami seyyed amir 
abbas [a.a.em...@birjand.ac.ir]
Gesendet: Montag, 26. Oktober 2015 04:40
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Band labeling

Dear users

I am trying to label the band structures (i.e. gamma 6, gamma 7 etc). In fact, 
for investigation of the topological properties of compounds, it is required to 
specify the band index. Now how can i label the band structures? Any 
suggestions will be appreciate in advanced.
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Re: [Wien] need your help

2015-10-26 Thread Gavin Abo 
Wrong input [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11451.html 
] can include a bad struct file.


On 10/26/2015 2:14 AM, sikander Azam wrote:

Dear
Yesterday the problem with the run -in1new 1 has been solved but now I 
am facing this problem,


Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN 
EFI 'FERMI' - ENERGY OF LOWER BOUND : -1.27904 'FERMI' - NUMBER OF 
STATES AT THE LOWER BOUND : 0.0 'FERMI' - ENERGY OF UPPER BOUND : 
1.87113 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 18.0 
'FERMI' - ADD 18.0 'FERMI' - SOS 
0.....0001.....750 'FERMI' - NOS 
**

please help me in this regard.
Regards
SIkander

On Sun, Oct 25, 2015 at 10:58 AM, sikander Azam 
> wrote:


Dear Sir Gavin Abo
Thanks sir for your help.
Regards
Sikander

On Sun, Oct 25, 2015 at 6:55 PM, Gavin Abo > wrote:

Search the mailing list archive [
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/ ].

When E-bottom and E-top are both -200, that typically
indicates that something is likely wrong with the struct file
[

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10860.html
].


On 10/25/2015 11:34 AM, sikander Azam wrote:

Dear All
Please help me in fixing the following error
** Error in Parallel LAPW1 ** LAPW1 STOPPED at Sun Oct 25
18:30:40 CET 2015 ** check ERROR FILES! Error in LAPW1
'SELECT' - no energy limits found for atom 1 L= 0 'SELECT' -
E-bottom -200.0 E-top -200.0 Error in LAPW1 'SELECT'
- no energy limits found for atom 1 L= 0 'SELECT' - E-bottom
-200.0 E-top -200.0 Error in LAPW1 'SELECT' - no
energy limits found for atom 1 L= 0 'SELECT' - E-bottom
-200.0 E-top -200.0 Error in LAPW1 'SELECT' - no
energy limits found for atom 1 L= 0 'SELECT' - E-bottom
-200.0 E-top -200.0
Regards
SIkander


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Re: [Wien] need your help

2015-10-26 Thread sikander Azam 
Dear
Yesterday the problem with the run -in1new 1 has been solved but now I am
facing this problem,

Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI
'FERMI' - ENERGY OF LOWER BOUND : -1.27904 'FERMI' - NUMBER OF STATES AT
THE LOWER BOUND : 0.0 'FERMI' - ENERGY OF UPPER BOUND : 1.87113 'FERMI'
- NUMBER OF STATES AT THE UPPER BOUND : 18.0 'FERMI' - ADD 18.0
'FERMI' - SOS 0.....0001.....750 'FERMI' -
NOS **
please help me in this regard.
Regards
SIkander

On Sun, Oct 25, 2015 at 10:58 AM, sikander Azam  wrote:

> Dear Sir Gavin Abo
> Thanks sir for your help.
> Regards
> Sikander
>
> On Sun, Oct 25, 2015 at 6:55 PM, Gavin Abo  wrote:
>
>> Search the mailing list archive [
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/ ].
>>
>> When E-bottom and E-top are both -200, that typically indicates that
>> something is likely wrong with the struct file [
>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10860.html
>> ].
>>
>>
>> On 10/25/2015 11:34 AM, sikander Azam wrote:
>>
>> Dear All
>> Please help me in fixing the following error
>> ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Sun Oct 25 18:30:40 CET
>> 2015 ** check ERROR FILES! Error in LAPW1 'SELECT' - no energy limits found
>> for atom 1 L= 0 'SELECT' - E-bottom -200.0 E-top -200.0 Error in
>> LAPW1 'SELECT' - no energy limits found for atom 1 L= 0 'SELECT' - E-bottom
>> -200.0 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits
>> found for atom 1 L= 0 'SELECT' - E-bottom -200.0 E-top -200.0 Error
>> in LAPW1 'SELECT' - no energy limits found for atom 1 L= 0 'SELECT' -
>> E-bottom -200.0 E-top -200.0
>> Regards
>> SIkander
>>
>>
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>>
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Re: [Wien] Band labeling

2015-10-26 Thread emami seyyed amir abbas 

  Thank you very much for your helpful responds.

What i realized is that for obtaining more details such as band labeling i need 
to run irrep. As you said for topological characterization, it is necessary to 
obtain band structures in irreducible representation. Is there any difference 
in shape of bands between normal band and ones obtained in irreducible? In 
other words why you mentioned it is requires to plot the bands in irreducible 
representations. I will be very grateful if i find my answer. 

Thanks
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Re: [Wien] Need help to resolve the QTL-B.GT.15., Ghostbands problem

2015-10-26 Thread Gavin Abo 

See:

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09303.html
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06270.html

On 10/26/2015 9:19 AM, sikander Azam wrote:

Dear All
Please help me that how to solve the following problem
Error in LAPW2
 'l2main' - QTL-B.GT.15., Ghostbands, check scf files
Regards
Sikander

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[Wien] Need help to resolve the QTL-B.GT.15., Ghostbands problem

2015-10-26 Thread sikander Azam 
Dear All
Please help me that how to solve the following problem
Error in LAPW2
 'l2main' - QTL-B.GT.15., Ghostbands, check scf files
Regards
Sikander
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Re: [Wien] Need help to resolve the QTL-B.GT.15., Ghostbands problem

2015-10-26 Thread sikander Azam 
Resp sir Gavin abo
Thanks a lot sir.
Regards
Sikander
On 26 Oct 2015 17:01, "Gavin Abo"  wrote:

> See:
>
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09303.html
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06270.html
>
> On 10/26/2015 9:19 AM, sikander Azam wrote:
>
>> Dear All
>> Please help me that how to solve the following problem
>> Error in LAPW2
>>  'l2main' - QTL-B.GT.15., Ghostbands, check scf files
>> Regards
>> Sikander
>>
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