Re: [Wien] wien2wannier interface

[Elias Assmann]

On 03/17/2015 09:58 AM, Kyohn Ahn wrote:

Maybe I can share my experiences.
I'm a user of v0.96.


Thank you for the report.  The problem is most likely related to 
‘xsfAll.sh’ looking for a string “_N” in the filename, where N is a 
number.  I believe this is already fixed in the new version, where 
‘wplot2xsf_lapw’ by default simply looks for all ‘*.psink‘ files, and 
does not care about the filenames except for the extensions.



Elias



The problem occurs when "_" exists in the filename.
More specifically, the trouble appears when I tried to get Wannier plots.
I think that the key is in either [prepare_plots.sh] or [xsfAll.sh].
(I could not find any problem with other operations, such as
write_w2win, write_win, w2w, ..., etc.)

My filename was, for example, [SrVO3_super.~~~].
Then the outputs (~xsf files, etc,) were strange.

I deleted "_" in the name of input files,
i.e., [SrVO3_super.~~~] → [SrVO3super.~~~].
Then the problem disappeared.

Have a nice day.!

- Kyohn


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Re: [Wien] wien2wannier interface

[Kyohn Ahn]

Hi, Elias.

Maybe I can share my experiences.
I'm a user of v0.96.

The problem occurs when "_" exists in the filename.
More specifically, the trouble appears when I tried to get Wannier plots.
I think that the key is in either [prepare_plots.sh] or [xsfAll.sh].
(I could not find any problem with other operations, such as write_w2win,
write_win, w2w, ..., etc.)

My filename was, for example, [SrVO3_super.~~~].
Then the outputs (~xsf files, etc,) were strange.

I deleted "_" in the name of input files,
i.e., [SrVO3_super.~~~] → [SrVO3super.~~~].
Then the problem disappeared.

Have a nice day.!

- Kyohn
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Re: [Wien] wien2wannier interface

[Elias Assmann]

On 03/12/2015 03:14 PM, wasim raja Mondal wrote:

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


Sorry, but I do not understand that.  Which script, precisely?  What is 
“case”, the Wien2k “case name”, or character case (big/little)?


Thanks,

Elias


PS: For the reference, I tried this with a directory named “W_test” 
using the current wien2wannier version; everything seems to work fine. 
If it works for you as well, we can put this issue to rest.  The 
following is straight from my terminal:


elias@hupuntu ~/W/SrVO3> prepare_w2wdir W_test
elias@hupuntu ~/W/SrVO3> cd W_test
elias@hupuntu ~/W/S/W_test> init_w2w -b -bands 21 23 -proj V:dt2g
next is kgen

  kgen -fbz ( 100 0 )   (13:51:57)

   1  symmetry operations without inversion
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.865   0.865   0.865   4.642 
  4.642   4.642

  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
  64  k-points generated, ndiv=   4   4   4
KGEN ENDS
0.003u 0.000s 0:00.00 0.0%  0+0k 0+104io 0pf+0w

  /home/elias/wien2k/write_inwf -f W_test -bands 21 23 V:dt2g   (13:51:57)
  write_win (13:51:58)
  wannier90 -pp (13:51:58)

0.035u 0.024s 0:00.10 50.0% 0+0k 18728+72io 53pf+0w
elias@hupuntu ~/W/S/W_test> x lapw1; x w2w; x wannier90
 LAPW1 END
9.752u 0.179s 0:09.96 99.5% 0+0k 8192+21296io 30pf+0w
W2W END
3.507u 0.012s 0:03.52 99.7% 0+0k 0+416io 0pf+0w
0.065u 0.018s 0:00.09 77.7% 0+0k 4752+488io 24pf+0w
elias@hupuntu ~/W/S/W_test> write_inwplot W_test
 From wannier90 output W_test.wout(in Angstrom):
  WF centre and spread1  ( -1.921251, -1.921251, -1.921251 ) 
1.65655335
  WF centre and spread2  ( -1.921251, -1.921251, -1.921251 ) 
1.65655337
  WF centre and spread3  ( -1.921251, -1.921251, -1.921251 ) 
1.65655337
  Sum of centres and spreads ( -5.763753, -5.763753, -5.763753 ) 
4.96966010


Enter origin of spatial mesh in fractions of the  conv. unit vectors [n1 
n2 n3 ndiv]

-1 -1 -1 1
Enter endpoint on x-axis [n1 n2 n3 ndiv]
0 -1 -1 1
Enter endpoint on y-axis [n1 n2 n3 ndiv]
-1 0 -1 1
Enter endpoint on z-axis [n1 n2 n3 ndiv]
-1 -1 0 1
Enter number of mesh points, [nx ny nz]
10 10 10
elias@hupuntu ~/W/S/W_test> x wplot -wf 1; x wplot -wf 2; x wplot -wf 3
 written on 16Mar2015 at 13:52:22
0.810u 0.011s 0:00.82 100.0%0+0k 0+128io 0pf+0w
 written on 16Mar2015 at 13:52:22
0.802u 0.019s 0:00.82 98.7% 0+0k 0+128io 0pf+0w
 written on 16Mar2015 at 13:52:22
1.000u 0.019s 0:01.02 99.0% 0+0k 0+128io 0pf+0w
elias@hupuntu ~/W/S/W_test> wplot2xsf -v
 + wplot2xsf converting 3 Wannier functions +

Will print |w(r)|^2*sgn(Re w(r)).

Reading atoms info from `W_test.struct':
   atom 1 ``Sr'', Z: 38.0
   atom 2 ``V'', Z: 23.0
   atom 3 ``O'', Z: 8.0

Read offsets: [ 3.84250188  3.84250188  3.84250188]
  [ 3.84250188  3.84250188  3.84250188]
  [ 3.84250188  3.84250188  3.84250188]
from `W_test_centres.xyz' - `W_test.wout'.

Converting WF   #3: (W_test_3.psink, W_test_3.psiarg) -> W_test_3.xsf
   reading `W_test_3.psink'
   reading `W_test_3.psiarg'

Converting WF   #2: (W_test_2.psink, W_test_2.psiarg) -> W_test_2.xsf
   reading `W_test_2.psink'
   reading `W_test_2.psiarg'

Converting WF   #1: (W_test_1.psink, W_test_1.psiarg) -> W_test_1.xsf
   reading `W_test_1.psink'
   reading `W_test_1.psiarg'
elias@hupuntu ~/W/S/W_test> ls -l W_test*.{psink,psiarg,xsf}
-rw-rw-r-- 1 elias elias 16100 Mar 16 13:54 W_test_1.psiarg
-rw-rw-r-- 1 elias elias 16307 Mar 16 13:54 W_test_1.psink
-rw-rw-r-- 1 elias elias 16792 Mar 16 13:54 W_test_1.xsf
-rw-rw-r-- 1 elias elias 16100 Mar 16 13:54 W_test_2.psiarg
-rw-rw-r-- 1 elias elias 16307 Mar 16 13:54 W_test_2.psink
-rw-rw-r-- 1 elias elias 16792 Mar 16 13:54 W_test_2.xsf
-rw-rw-r-- 1 elias elias 16100 Mar 16 13:54 W_test_3.psiarg
-rw-rw-r-- 1 elias elias 16307 Mar 16 13:54 W_test_3.psink
-rw-rw-r-- 1 elias elias 16792 Mar 16 13:54 W_test_3.xsf
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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 
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 > > 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
>>
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Re: [Wien] wien2wannier interface

[Elias Assmann]

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 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

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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  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
>
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>
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Re: [Wien] wien2wannier interface

[Kyohn Ahn]

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
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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 
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.
>
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subdir_final.psiarg.tar.gz
Description: GNU Zip compressed data
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Re: [Wien] wien2wannier interface

[Elias Assmann]

On 03/11/2015 07:24 AM, wasim raja Mondal wrote:

wplot2xsf.py subdir_final 2 >>o.out


I think wplot2xsf.py is still the pre-1.0 incarnation of wplot2xsf_lapw 
(as it is known in the new Wien2k distribution).  Two suggestions if you 
want to use the new version now:


* Remove the old wien2wannier from your $PATH.

*  Read the documentation.  Yes, even if you are an experienced pre-1.0 
user; a lot of things have changed.  You may get away with only looking 
at the file CHEATSHEET.



Is this o.out file is in xsf format which I have to see in xcrysden?


That does look like an xsf file (just look at another xsf and compare — 
there is also a good description of the format on the XCrySDen homepage 
http://lmgtfy.com/?q=xsf+format&l=1).



Elias


CC: Wien2k list for the archives.
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Re: [Wien] wien2wannier interface

[Elias Assmann]

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.
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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 
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 
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 > > 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
>> 

Re: [Wien] wien2wannier interface

[Elias Assmann]

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 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


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Re: [Wien] wien2wannier interface

[Elias Assmann]

On 03/09/2015 06:54 PM, wasim raja Mondal wrote:

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
mailto: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
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


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Yes.
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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 
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 
> 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
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>>> 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
>>>
>>>
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>
>
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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 
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
>>
>>
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> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
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Re: [Wien] wien2wannier interface

[Elias Assmann]

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


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[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
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