[Wien] wien2wannier interface
wasim raja Mondal
wasimr.mondal at gmail.com
Tue Mar 10 10:09:37 CET 2015
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 <module>
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 <elias.assmann at gmail.com>
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 <elias.assmann at gmail.com
>> <mailto:elias.assmann at 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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