Re: [Wien] wien2wannier interface
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 ___ 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] wien2wannier interface
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 ___ 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 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] wien2wannier interface
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
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 elias.assm...@gmail.com 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 kyohn1...@gmail.com 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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at mailto: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 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 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 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] wien2wannier interface
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 elias.assm...@gmail.com 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. ___ 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 subdir_final.psiarg.tar.gz Description: GNU Zip compressed data ___ 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] wien2wannier interface
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 ___ 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] wien2wannier interface
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+formatl=1). Elias CC: Wien2k list for the archives. ___ 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] wien2wannier interface
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 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 ___ 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 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] wien2wannier interface
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 kyohn1...@gmail.com 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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at mailto: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 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 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] wien2wannier interface
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. ___ 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] wien2wannier interface
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.assm...@gmail.com 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 _ Wien mailing list w...@zeus.theochem.tuwien.ac.__at mailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien 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 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _ Wien mailing list w...@zeus.theochem.tuwien.ac.__at mailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien 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 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ 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 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] wien2wannier interface
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 wasimr.mon...@gmail.com 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 elias.assm...@gmail.com 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 _ Wien mailing list w...@zeus.theochem.tuwien.ac.__at mailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien 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 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _ Wien mailing list w...@zeus.theochem.tuwien.ac.__at mailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien 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 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ 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 Yes. ___ 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] wien2wannier interface
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.assm...@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.assm...@gmail.com 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 _ Wien mailing list w...@zeus.theochem.tuwien.ac.__at mailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien
[Wien] wien2wannier interface
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
Re: [Wien] wien2wannier interface
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 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 ___ 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 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 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] wien2wannier interface
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 ___ 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] wien2wannier interface
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 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 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 ___ 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 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 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
