Re: [Wien] Reg: wannier

[Swetarekha Ram]

Respected Sir,

  I have not use the init_w2w. I have done this manually by executing the
command one by one.
Thanking You


On Wed, Sep 4, 2013 at 11:34 PM, Elias Assmann wrote:

> On 09/03/2013 02:28 PM, Swetarekha Ram wrote:
>
>> Then I used x kgen -so and took the 8*8*8 mesh and got total 512 points
>> in the irriducible Brillouin zone.
>>
>> Then I ran x lapw1
>> find_bands case -2 1
>> write_w2win case and then
>> write_win
>> In this point I got the error massage as before
>>
>
> Did you execute these commands manually (rather than through init_w2w)?
>
> write_win expects to find a file "case.outputkgen_orig" (from which it
> reads symmetry operations).  init_w2w will create this as a copy
> "case.outputkgen".
>
> Elias
>
>
> __**_
> Wien mailing list
> w...@zeus.theochem.tuwien.ac.**at 
> http://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.html
>



-- 
Swetarekha Ram,
Research Scholar,
Dept. of Physics,
IIT Hyderabad.
___
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] Reg: wannier

[Elias Assmann]

On 09/03/2013 02:28 PM, Swetarekha Ram wrote:

Then I used x kgen -so and took the 8*8*8 mesh and got total 512 points
in the irriducible Brillouin zone.

Then I ran x lapw1
find_bands case -2 1
write_w2win case and then
write_win
In this point I got the error massage as before


Did you execute these commands manually (rather than through init_w2w)?

write_win expects to find a file "case.outputkgen_orig" (from which it 
reads symmetry operations).  init_w2w will create this as a copy 
"case.outputkgen".


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

Re: [Wien] Reg: wannier

[Swetarekha Ram]

Respected Sir,

  Thank You sir for your reply.

200 GB is my the disk space not the ram memory.

Here I am writing the complete procedure what I have followed

First I have completed the scf by using the 8*8*8 k mesh.

After completing the scf, I have done the band structure calculation as
follows.
I have created the case.klist_band from the w2web page and then i followed
the command x lapw1 -band, x spaghetti.
Now I got the band structure.

Then I copied the case.struct to case.ksym. In the case.ksym file I have
removed the  all symmetry matrix except the 1 symmetry where I have the
diagonal points 1 1 1.
Then I used x kgen -so and took the 8*8*8 mesh and got total 512 points in
the irriducible Brillouin zone.

Then I ran x lapw1
find_bands case -2 1
write_w2win case and then
write_win
In this point I got the error massage as before

Thanking You


On Tue, Sep 3, 2013 at 2:38 PM, Elias Assmann wrote:

> Dear Swetarekha Ram,
>
>
> On 09/01/2013 06:17 PM, Swetarekha Ram wrote:
>
>> I am running wannier function programme.
>> I have followed the UG and could able to reproduce the example.
>>
>> Now I was running for other compound, with the perovskite structure.
>>
>> When I put the command write_win case, I got the error as below.
>> I have checked the memory of my system also, I have nearly 200 GB space.
>> This step need more than this space for the calculation .
>> Or what could be the reason ?
>>
>> glibc detected *** write_win: malloc(): memory corruption:
>> 0x00ec00b0 ***
>>
>
> From this error message, I can only tell you that something went wrong in
> `write_win´ (although the real problem may be at an earlier step); and it
> is not an "out of memory" error (incidentally, are you sure that 200 GB is
> not your disk space rather than RAM [="memory"]).
>
> Please tell us what you did to arrive at this error, and/or produce a more
> meaningful error message (compile with `-g´, debug print statements, ...).
>
>
> Elias Assmann
>
>
> __**_
> Wien mailing list
> w...@zeus.theochem.tuwien.ac.**at 
> http://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.html
>



-- 
Swetarekha Ram,
Research Scholar,
Dept. of Physics,
IIT Hyderabad.
___
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] Reg: wannier

[Elias Assmann]

Dear Swetarekha Ram,

On 09/01/2013 06:17 PM, Swetarekha Ram wrote:

I am running wannier function programme.
I have followed the UG and could able to reproduce the example.

Now I was running for other compound, with the perovskite structure.

When I put the command write_win case, I got the error as below.
I have checked the memory of my system also, I have nearly 200 GB space.
This step need more than this space for the calculation .
Or what could be the reason ?

glibc detected *** write_win: malloc(): memory corruption:
0x00ec00b0 ***


From this error message, I can only tell you that something went wrong 
in `write_win´ (although the real problem may be at an earlier step); 
and it is not an "out of memory" error (incidentally, are you sure that 
200 GB is not your disk space rather than RAM [="memory"]).


Please tell us what you did to arrive at this error, and/or produce a 
more meaningful error message (compile with `-g´, debug print 
statements, ...).



Elias Assmann

___
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] Reg: wannier

[Swetarekha Ram]

Dear users

I am running wannier function programme.
I have followed the UG and could able to reproduce the example.

Now I was running for other compound, with the perovskite structure.

When I put the command write_win case, I got the error as below.
I have checked the memory of my system also, I have nearly 200 GB space.
This step need more than this space for the calculation .
Or what could be the reason ?

glibc detected *** write_win: malloc(): memory corruption:
0x00ec00b0 ***
-- 
Swetarekha Ram,
Research Scholar,
___
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] Reg: wannier function

[Elias Assmann]

On 07/10/2013 05:54 AM, Swetarekha Ram wrote:

But my first few line of the case.outputkgen looks like

   DEPENDENCE OF DIVISION OF TRANSLATION VECTORS IARB=  0  0  0
 SYMMETRY MATRIX NR.  1   SYMMETRY MATRIX NR.  2   SYMMETRY MATRIX
NR.  3   SYMMETRY MATRIX NR.  4
 100  000  00
0  000
 010  000  00
0  000
 001  000  00
0  000


This means that you have only one symmetry (the identity).


Did I miss something, such that it is effecting my band structure plots
? Because the SrVO3.outputkgen looks


ortho=  T
   R1 =   7.261300  0.00  0.00
   R2 =   0.00  7.261300  0.00
   R3 =   0.00  0.00  7.261300
   DEPENDENCE OF DIVISION OF TRANSLATION VECTORS IARB=  0  0  0
   NUMBER OF POINT GROUP OPERATIONS =2
 SYMMETRY MATRIX NR.  1   SYMMETRY MATRIX NR.  2   SYMMETRY MATRIX
NR.  3   SYMMETRY MATRIX NR.  4
 100 -100  00
0  000
 010  0   -10  00
0  000
 001  00   -1  00
0  000
 SYMMETRY MATRIX NR.  1   SYMMETRY MATRIX NR.  2   SYMMETRY MATRIX
NR.  3   SYMMETRY MATRIX NR.  4
 100 -100  00
0  000
 010  0   -10  00
0  000
 001  00   -1  00
0  000


This also looks strange, because SVO should have 48 symmetries, not 2; 
also, normally only one “SYMMETRY MATRIX” line would be printed if there 
are no more than 4 symmetries.



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] Reg: wannier function

[Swetarekha Ram]

Dear users,

 I am trying to calculate the wannier function of perovskite structure.
I have gone through the UG and I could able to do the same for the SrVO3.
But for my present compounds, I am not getting the same band structure with
wien2k and wannier function programme.

I was checking all the output files, and got some difference in the
case.outputkgen and SrVO3.outputkgen file, though it has same space group
and no of point groups same.

In my present compounds, It has number of point group = 2
But my first few line of the case.outputkgen looks like

ortho=  T
  R1 =   9.821100  0.00  0.00
  R2 =   0.00  9.821100  0.00
  R3 =   0.00  0.00  9.821100
  DEPENDENCE OF DIVISION OF TRANSLATION VECTORS IARB=  0  0  0
SYMMETRY MATRIX NR.  1   SYMMETRY MATRIX NR.  2   SYMMETRY MATRIX NR.
3   SYMMETRY MATRIX NR.  4
100  000  00
0  000
010  000  00
0  000
001  000  00
0  000
G1G2G3
   0.101822  0.00  0.00
   0.00  0.101822  0.00
   0.00  0.00  0.101822
G1G2G3
   0.639764  0.00  0.00
   0.00  0.639764  0.00
   0.00  0.00  0.639764


Did I miss something, such that it is effecting my band structure plots ?
Because the SrVO3.outputkgen looks


ortho=  T
  R1 =   7.261300  0.00  0.00
  R2 =   0.00  7.261300  0.00
  R3 =   0.00  0.00  7.261300
  DEPENDENCE OF DIVISION OF TRANSLATION VECTORS IARB=  0  0  0
  NUMBER OF POINT GROUP OPERATIONS =2
SYMMETRY MATRIX NR.  1   SYMMETRY MATRIX NR.  2   SYMMETRY MATRIX NR.
3   SYMMETRY MATRIX NR.  4
100 -100  00
0  000
010  0   -10  00
0  000
001  00   -1  00
0  000
SYMMETRY MATRIX NR.  1   SYMMETRY MATRIX NR.  2   SYMMETRY MATRIX NR.
3   SYMMETRY MATRIX NR.  4
100 -100  00
0  000
010  0   -10  00
0  000
001  00   -1  00
0  000
G1G2G3
   0.137716  0.00  0.00
   0.00  0.137716  0.00
   0.00  0.00  0.137716
G1G2G3
   0.865298  0.00  0.00
   0.00  0.865298  0.00
   0.00  0.00  0.865298

I need suggestion to proceed further

Thanking You

-- 
Swetarekha Ram,
Research Scholar,
Dept. of Physics,
IIT Hyderabad.
___
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] reg: wannier function

[Elias Assmann]

On 04/30/2013 04:14 PM, Swetarekha Ram wrote:

I could understand, that I have to adjust the case.wplotin file.
I have ran the SrVO3 compounds, And I have got the result.
Now what I am trying for is the prototype structure, ABY3 type


So this is also a perovskite?


Here is the my case_centres.xyz

X  7.70968951   0.69339674   9.73310398
Y 0.   2.59855000   2.59855000
Y 2.59855000   0.   2.59855000
Y 2.59855000   2.59855000   0.
  A 0.   0.   0.
B  2.59855000   2.59855000   2.59855000



WF centre and spread1  ( -2.111410,  0.693397, -0.087996 )
121.89828660

Sum of centres and spreads ( -2.111410,  0.693397, -0.087996 )
121.89828660


This is from the case.wout file, yes?

I think something is wrong with your Wannier projection.  The spread is 
huge and the center is nowhere near the B atom.



I have asked for the wannier function only for one orbital (in the case
for B atom p orbital)


I think you need to think about whether this makes sense, both from a 
physics point of view, and whether it is something one can reasonably 
expect Wannier90 to do.  If you really want only one p-orbital, likely 
you have to at least include more bands and use disentanglement.  Or did 
you already do that?


HTH,

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

Re: [Wien] reg: wannier function

[Swetarekha Ram]

Thank you Sir,

For your reply.

I could understand, that I have to adjust the case.wplotin file.
I have ran the SrVO3 compounds, And I have got the result.
Now what I am trying for is the prototype structure, ABY3 type

Here is the my case_centres.xyz

X  7.70968951   0.69339674   9.73310398
Y 0.   2.59855000   2.59855000
Y 2.59855000   0.   2.59855000
Y 2.59855000   2.59855000   0.
 A 0.   0.   0.
B  2.59855000   2.59855000   2.59855000

I have asked for the wannier function only for one orbital (in the case for
B atom p orbital)

My case.wplotin looks like

3D ORTHO# mode O(RTHOGONAL)|N(ON-ORTHOGONAL)
 -1  1 -1 1 #x, y, z, divisor of orig
 0  1 -1 1 #x, y, z, divisor of x-end
 -1  0 -1 1 #x, y, z, divisor of y-end
 -1  1  0 1 #x, y, z, divisor of z-end
 20 20 20 0 0 0 # grid points and echo increments
NO  # DEP(HASING)|NO (POST-PROCESSING)
WAN ANG LARGE   # switch ANG|ATU|AU LARGE|SMALL
1  1# k-point, Wannier index


When I ran  write_wplotin  case
I got like below
WF centre and spread1  ( -2.111410,  0.693397, -0.087996 )
121.89828660

   Sum of centres and spreads ( -2.111410,  0.693397, -0.087996 )
121.89828660

So I set case.wplotin like above

I try to adjust, but I did not get proper result.

I am little bit confused here,

Can you explain me in detail, such that I can proceed

Thanking You,



Elias Assmann

On Tue, Apr 30, 2013 at 6:42 PM, Elias Assmann wrote:

> On 04/29/2013 06:52 PM, Swetarekha Ram wrote:
>
>> But when I am trying to plot the wannier function, it is going out of
>> the cell,
>> and it is not proper also.
>>
>
> Are you using `wplot’ to generate the Wannier plot?  Writing a correct
> case.wplotin file can be a bit tricky.  Could you post the wplotin and the
> positions of your Wannier functions?
>
>
> > I have ran the example file. I got the result fine.
>
> Including plotting?  Which example was that?
>
>
>  And how to extract hopping parameter from this.
>>
>
> Those are in case_hr.dat
>
> Elias
>
>


-- 
Swetarekha Ram,
Research Scholar,
___
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] reg: wannier function

[Elias Assmann]

On 04/29/2013 06:52 PM, Swetarekha Ram wrote:

But when I am trying to plot the wannier function, it is going out of
the cell,
and it is not proper also.


Are you using `wplot’ to generate the Wannier plot?  Writing a correct 
case.wplotin file can be a bit tricky.  Could you post the wplotin and 
the positions of your Wannier functions?


> I have ran the example file. I got the result fine.

Including plotting?  Which example was that?


And how to extract hopping parameter from this.


Those are in case_hr.dat

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] reg: wannier function

[Swetarekha Ram]

Dear Users,

I am newly using wannier90 programme.
I could able to run the programme with out any error.
But when I am trying to plot the wannier function, it is going out of the
cell,
and it is not proper also.


I have ran the example file. I got the result fine.
But when I am trying for other compound, I did not get.


Can any one tell me how to get proper wannier function?
And how to extract hopping parameter from this.

-- 
Swetarekha Ram,
Research Scholar,
___
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] Reg: wannier

[Ching-Tarng Liang]

Dear  Sir,

please rule out my name from e-mail list.

Thanks  a lot.

Best Regards,


Ching-Tarng Liang

2013/3/26 Peter Blaha 

> You have to install wannier90 and add a path to it.
>
> On 03/26/2013 07:41 AM, Swetarekha Ram wrote:
>
>> Dear Users,
>>
>> I am new to use wien2wannier. But I am getting some error like
>> wannier90.x: command not found
>> I have tried both for magnetic and non magnetic system.
>> I have compiled the code, without any error.
>> Can Any one tell how to solve this.
>>
>>
>>
>>
>>
>> --
>> Swetarekha Ram,
>> Research Scholar,
>>
>>
>>
>> __**_
>> Wien mailing list
>> w...@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: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/**
> theochem/ 
> --**--**
> --
> __**_
> Wien mailing list
> w...@zeus.theochem.tuwien.ac.**at 
> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien
>
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

Re: [Wien] Reg: wannier

[Swetarekha Ram]

Thank you Prof. Peter Blaha

I have got the wannier90.x
 Now,  I can proceed further.


On Tue, Mar 26, 2013 at 12:11 PM, Swetarekha Ram wrote:

> Dear Users,
>
> I am new to use wien2wannier. But I am getting some error like
> wannier90.x: command not found
> I have tried both for magnetic and non magnetic system.
> I have compiled the code, without any error.
> Can Any one tell how to solve this.
>
>
>
>
>
> --
> Swetarekha Ram,
> Research Scholar,
>
>


-- 
Swetarekha Ram,
Research Scholar,
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

Re: [Wien] Reg: wannier

[Peter Blaha]

You have to install wannier90 and add a path to it.

On 03/26/2013 07:41 AM, Swetarekha Ram wrote:

Dear Users,

I am new to use wien2wannier. But I am getting some error like
wannier90.x: command not found
I have tried both for magnetic and non magnetic system.
I have compiled the code, without any error.
Can Any one tell how to solve this.





--
Swetarekha Ram,
Research Scholar,



___
Wien mailing list
Wien@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: bl...@theochem.tuwien.ac.atWWW: 
http://info.tuwien.ac.at/theochem/

--
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] Reg: wannier

[Swetarekha Ram]

Dear Users,

I am new to use wien2wannier. But I am getting some error like
wannier90.x: command not found
I have tried both for magnetic and non magnetic system.
I have compiled the code, without any error.
Can Any one tell how to solve this.





-- 
Swetarekha Ram,
Research Scholar,
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien