Re: [Wien] need help on plotting band structure

2013-06-24 Thread venkatesh chandragiri 
Dear Gavin,

thanks for your prompt reply,

To make sure whether 3rd column is indicating the size/fatness of the
bands, i create the case.insp with two different input configurations in
line number # 11. (keeping all are same except line # 11)

As specified in the case.insp file line number # 11,

0  10.5# jatom, jtype, size  of heavier plotting

1 4 0.5 # jatom, jtype, size  of heavier
plotting


For the first case (Plotting total), i got same number (0.07000) for the
3rd column from first band index to last band index. But, for the second
case (Plotting Px for atom # 1), i got several numbers in the 3rd column in
which some of the numbers are repeating for several band indexes.

Hence, is the 3rd column indicates the fatness of the bands..?

If yes, i have another question, by seeing these numbers in the 3rd column,
how can i recognize my type of projected bands (total,s,p,px,py,pz,d...)...?


I have another problem in plotting the band structure using w2web. Here,
though i have created case.insp with two configurations in line # 11, the
observed figure is looks same in these two cases. In the First case it
shows the total bands in the figure, while in the second case, as i
mentioned to plot Px only, it should plot the Px-bands only. But, why in
the second case also plots all the bands. After editing the case.insp,
i run x spaghetti up each time...but in two cases i got same figure. can
you help me to find out the bug...?


thanks for your help,

regrads,

venkatesh



what is the meaning of these number in the 3rd column in the
case.bandsup/dn.agr file.

I think these are the circle sizes, which are used to indicate the fatness
of the bands.

__



Ch. Venkatesh,
C/o. Prof. V. Srinivas & Dr. S. K. Srivastava
Department of Physics & Meteorology,
IIT Kharagpur.
ph: +91-3222-283848 (Lab)
  +919445909693
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[Wien] Fwd: need help on plotting band structure

2013-06-24 Thread venkatesh chandragiri 
Dear Gavin,

thanks for your prompt reply,

To make sure whether 3rd column is indicating the size/fatness of the
bands, i create the case.insp with two different input configurations in
line number # 11. (keeping all are same except line # 11)

As specified in the case.insp file line number # 11,

0  10.5# jatom, jtype, size  of heavier plotting

1 4 0.5 # jatom, jtype, size  of heavier
plotting


For the first case (Plotting total), i got same number (0.07000) for the
3rd column from first band index to last band index. But, for the second
case (Plotting Px for atom # 1), i got several numbers in the 3rd column in
which some of the numbers are repeating for several band indexes.

Hence, is the 3rd column indicates the fatness of the bands..?

If yes, i have another question, by seeing these numbers in the 3rd column,
how can i recognize my type of projected bands (total,s,p,px,py,pz,d...)...?


I have another problem in plotting the band structure using w2web. Here,
though i have created case.insp with two configurations in line # 11, the
observed figure is looks same in these two cases. In the First case it
shows the total bands in the figure, while in the second case, as i
mentioned to plot Px only, it should plot the Px-bands only. But, why in
the second case also plots all the bands. After editing the case.insp,
i run x spaghetti up each time...but in two cases i got same figure. can
you help me to find out the bug...?


thanks for your help,

regrads,

venkatesh



what is the meaning of these number in the 3rd column in the
case.bandsup/dn.agr file.

I think these are the circle sizes, which are used to indicate the fatness
of the bands.

__


-- Forwarded message --
From: venkatesh chandragiri 
Date: Fri, Jun 21, 2013 at 1:20 PM
Subject: need help on plotting band structure
To: wien@zeus.theochem.tuwien.ac.at


Dear Wein2k users,

i have successfully runs the Spaghetti calculations after getting spin
polarized scf convergence using following commands for 16 atomic based
primitive unit cell,

x lapw1 -band -c up/dn

x irrep -up/dn

x lapw2 -band -qtl -c -up/dn

Edit case.insp

x spaghetti -up/dn

I need clarification on the below two questions

*First question,*

 I want to plot the data from the band structure using my own plot program.
I have seen the details of earlier mailing list which guides how to plot
the band structure using the output data files. In one of the mailing list
it was suggested that "case.bandsup/dn.agr" gives the output data to draw
plots using our own software packages. But, in this file format the data is
written in three columns. It is understood that first and 2nd column
represents K-data and  Energy (ev) data respectively for each band (given
by the band index). But, 3rd one give some numbers named under character.
what is the meaning of these number in the 3rd column in the
case.bandsup/dn.agr file.

Similarly, in a band character plot using "case.qtlup/dn" file, for a
primitive system of 16 number of atoms it gave total 15 number of columns
for a given Band index (first column is energy in Ry, 2nd column is index
of atoms, 3-15 columns for tot,0,1,px,py,pz,2,Dz2,Dx2-y2,Dxy,Dxz,Dyz,3).
Here, in the 2nd column i have found an extra atomic number as 17 and
corresponding K value at 3rd column (tot) while other columns (4-15) are
empty. This value for K are meant for total where is it represented by 0
atom index in the DOS calculations, is n't it ?

Further, i have not understood the format of other files such as
case.energyup, case.ouput1up, case.spaghettiup_ene...can any body give
the reference/link where formats of these files explained properly as
wein2K user guide explains the format of input files.


*Second Question,*

 Though i have run successfully, x irrep -up/dn and x lapw2 -band -qtl -c
-up/dn , i have not found any colours for the band in the band structure
plot when plotted with wein2k itself. In the below i have given the details
of "case.insp" file which is input for Spaghettiup/dn.

--
### Figure configuration
 5.0   3.0 # paper offset of plot
20.0  15.0 # xsize,ysize [cm]
 1.0   4   # major ticks, minor ticks
 1.0   1   # character height, font switch
 1.1   24  # line width, line switch, color switch
### Data configuration
-1.0  1.0  2  # energy range, energy switch (1:Ry, 2:eV)
3  0.73717  # Fermi switch,  Fermi-level (in Ry
units)
1   999# number of bands for heavier plotting
1,1
0  10.5# jatom, jtype, size  of heavier plotting

-

can anybody help me out to sort

Re: [Wien] The Wien2wannier

2013-06-24 Thread Elias Assmann 

On 06/24/2013 01:39 PM, mourad boujnah wrote:

yes I included the path in bashrc by running the commandsource .bashrc


2013/6/24 Elias Assmann mailto:elias.assm...@gmail.com>>

On 06/21/2013 10:59 PM, mourad boujnah wrote:

-> wannier90.x: wannier90.x computes kmesh...

   wannier90.x -pp cr  (14:40:58) wannier90.x: Commande
introuvable.


  ^^^

Doesn't this say “command not found”?

To say something possibly more helpful, bash has a number of files it 
reads at startup (~/.bashrc, ~/.profile among others), and different 
files are read under different circumstances (login / interactive / 
noninteractive ...).  You may have to fiddle with that stuff.



Elias


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Re: [Wien] The Wien2wannier

2013-06-24 Thread mourad boujnah 
yes I included the path in bashrc by running the command source .bashrc


2013/6/24 Elias Assmann 

> On 06/21/2013 10:59 PM, mourad boujnah wrote:
>
>> -> wannier90.x: wannier90.x computes kmesh...
>>
>>>   wannier90.x -pp cr  (14:40:58) wannier90.x: Commande introuvable.
>>>
>>
> So do you have Wannier90 installed and in your $PATH?
>
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-- 
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*
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[Wien] new version

2013-06-24 Thread MAHDI SALMANI HIRMAND 
Dear Prof. Blaha,
You obtained in this week we can get new version of Wien2k with new utility for 
making struct file in Terminal.
please let me know when I can download new version?
Yours
mahdisa
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Re: [Wien] Role of sgroup program

2013-06-24 Thread Peter Blaha 
Some spacegroup have "2 different settings"  (the origin of the cell is 
shifted to another position). Wien2k requires a setting WITH inversion 
symmetry at the origing and sgroup will do this for you in case of a 
spinel-structure.


Other structures do not have this problem with settings and it is not 
necessary to follow sgroup, except when it would reduce the unitcell 
size (making it eg. 16 atoms instead of 64, ...)


On 06/24/2013 10:43 AM, saurabh samant wrote:

Dear Peter Blaha & WIEN2k users,
I am using WIEN2k 12.1 version. During initialization through w2web
while viewing outputsgroup we can accept either the case.struct file
generated by sgroup (which changes the position coordinates of the atoms
in the primitive cell) or keep our original file. According to UG
default is the latter one. Does they both refer to same structure? For
TiC both cases run without error.  Does the properties calculated from
both structure file should be same?
  For some complicated compunds e.g. spinel compounds #227 fd-3m, we
have to accept the struct file generated by sgroup to run an error free
SCF. It changes the position coordinates of the atoms in the primitive
cell whose original input was origin choice 2 of space group fd-3m .Does
it still refer to the same structure but with a different primitive cell
Thanks in advance,
with regards,
Saurabh Samanta


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--

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

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Re: [Wien] Role of sgroup program

2013-06-24 Thread Michael Sluydts 

Hello Saurabh,

Sgroup will try to find the smallest primitive cell by maximizing the 
symmetry. This gives you the same structure.


Since this lowers the amount of inequivalent positions it does reduce 
the freedom (so if you want to give one of them a slight nudge and break 
the symmetry you may not be able to do that within the higher 
symmetrical spacegroup).


You should also make sure the struct files you are feeding into sgroup 
have sufficient decimals in their positions for instance a position at 
1/3 may not be recognised when you feed sgroup 0.3330 but will be 
recognized 0.33 which may affect the output structure.


You may wish to give us some more information on those errors you get if 
you don't switch to the sgroup-generated struct though since that does 
not seem normal to me in first instance.



Regards,

Michael Sluydts

Op 24/06/2013 10:43, saurabh samant schreef:

Dear Peter Blaha & WIEN2k users,
I am using WIEN2k 12.1 version. During initialization through w2web 
while viewing outputsgroup we can accept either the case.struct file 
generated by sgroup (which changes the position coordinates of the 
atoms in the primitive cell) or keep our original file. According to 
UG default is the latter one. Does they both refer to same structure? 
For TiC both cases run without error.  Does the properties calculated 
from  both structure file should be same?
 For some complicated compunds e.g. spinel compounds #227 fd-3m, we 
have to accept the struct file generated by sgroup to run an error 
free SCF. It changes the position coordinates of the atoms in the 
primitive cell whose original input was origin choice 2 of space group 
fd-3m .Does it still refer to the same structure but with a different 
primitive cell

Thanks in advance,
with regards,
Saurabh Samanta


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[Wien] Role of sgroup program

2013-06-24 Thread saurabh samant 
Dear Peter Blaha & WIEN2k users,
I am using WIEN2k 12.1 version. During initialization through w2web while
viewing outputsgroup we can accept either the case.struct file generated by
sgroup (which changes the position coordinates of the atoms in the
primitive cell) or keep our original file. According to UG default is the
latter one. Does they both refer to same structure? For TiC both cases run
without error.  Does the properties calculated from  both structure file
should be same?
 For some complicated compunds e.g. spinel compounds #227 fd-3m, we have to
accept the struct file generated by sgroup to run an error free SCF. It
changes the position coordinates of the atoms in the primitive cell whose
original input was origin choice 2 of space group fd-3m .Does it still
refer to the same structure but with a different primitive cell
Thanks in advance,
with regards,
Saurabh Samanta
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Re: [Wien] The Wien2wannier

2013-06-24 Thread Elias Assmann 

On 06/21/2013 10:59 PM, mourad boujnah wrote:

-> wannier90.x: wannier90.x computes kmesh...

  wannier90.x -pp cr  (14:40:58) wannier90.x: Commande introuvable.


So do you have Wannier90 installed and in your $PATH?

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