Re: [Wien] Reg: Wien2wannier in Wien2k_16.1, init_w2w error
There is an environment variable WANNIER_ROOT, which should point to
the root folder of your Wannier90 installation. Here is an example in
bash on my machine:
$ export WANNIER_ROOT=/home/oleg/WANNIER90-2.0.1
and a check should return
$ env | grep WANNIER_ROOT
WANNIER_ROOT=/home/oleg/WANNIER90-2.0.1
You {likely} also need to add the WANNIER_ROOT to the path
$ export PATH=$PATH:$WANNIER_ROOT
I hope this will help
Oleg
On Sun, Apr 16, 2017 at 10:44 PM, sree parvathy
wrote:
> Respected Wien2k Users,
>
> I have installed both wannier90 and Wien2k_16.1 for wien2wannier
> calculations. While running init_w2w , in the last step i am getting error
> "wannier90,x -pp not found" . if my understanding is correct wannier90.x
> link is missing. How can i give Wannier90 path in Wien2k_16.1 installation?
> Please give me suggestions.
>
> Thank you
>
> Sreeparvathy P. C
> PhD Scholar
> 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
>
___
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] The Wien2wannier
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? ___ 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] The Wien2wannier
yes I included the path in bashrc by running the command source .bashrc 2013/6/24 Elias Assmann 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. So do you have Wannier90 installed and in your $PATH? __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://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.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- 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* ___ 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] The Wien2wannier
Hello all wien2k users I start to install wien2wannier it has installed without error, i follow the step in userguide but that give me the follow inf erro. Please some one help me and thank you in advance. Mourad@linux-tfwb:~/WIEN2k/Mourad/cr init_w2w continue with wannier90.x or restart editing ksym(c/r) r next is ksym - set symmetry operations to 1(first has to be identity operation) (emacs:6894): GLib-GObject-WARNING **: plugin 'oxygen-gtk' failed to register type 'OxygenStyle' (emacs:6894): GLib-GObject-WARNING **: plugin 'oxygen-gtk' failed to register type 'OxygenStyle' kgen -so(14:38:19)1 symmetry operations without inversion NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G) 250 length of reciprocal lattice vectors: 0.272 0.545 0.545 3.969 7.937 7.937 Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift) 0 147 k-points generated, ndiv= 3 7 7 KGEN ENDS 0.000u 0.003s 0:15.35 0.0% 0+0k 0+240io 0pf+0w - check in cr.klist number of generated K-points (emacs:6947): GLib-GObject-WARNING **: plugin 'oxygen-gtk' failed to register type 'OxygenStyle' (emacs:6947): GLib-GObject-WARNING **: plugin 'oxygen-gtk' failed to register type 'OxygenStyle' - continue with find_bands or execute kgen again or exit (c/e/x) c - found output from a previous lapw1 run - run find_bands (to identify Bloch bands of interest) or continue with write_w2win(r/c)? c - found old w2win file - use old file or rerun write_w2win(o/r)? r - preparation of cr.w2win, input files for w2w: - do you want to enter lower and upper Bloch bands, number of Wannier - functions, and the character of the initial projections, which will be - used later as initial values in wannier90 or manipulate a template(e/t) t - check whether initial projections have the same character as the bands of interest (emacs:6971): GLib-GObject-WARNING **: plugin 'oxygen-gtk' failed to register type 'OxygenStyle' (emacs:6971): GLib-GObject-WARNING **: plugin 'oxygen-gtk' failed to register type 'OxygenStyle' - found old win file - use old file or rerun write_win(o/r)? r write_win cr(14:40:18) ++ Preparing a non spin-polarized input file ++ WARNING: did not recognize unit specifier in struct file: set units to default value bohr debug 1 Found 16 elements Found 16 atoms: 1:Zn, mult= 1,Z=30.0 2:Cr, mult= 1,Z=24.0 3:Zn, mult= 1,Z=30.0 4:Zn, mult= 1,Z=30.0 5:Zn, mult= 1,Z=30.0 6:Zn, mult= 1,Z=30.0 7:Zn, mult= 1,Z=30.0 8:Zn, mult= 1,Z=30.0 9:Te, mult= 1,Z=52.0 10:Te, mult= 1,Z=52.0 11:Te, mult= 1,Z=52.0 12:Te, mult= 1,Z=52.0 13:Te, mult= 1,Z=52.0 14:Te, mult= 1,Z=52.0 15:Te, mult= 1,Z=52.0 16:Te, mult= 1,Z=52.0 Found 147 k-points from LAPW computation Write in: cr.win - in case of disentanglement: define frozen energy window if required (emacs:7020): GLib-GObject-WARNING **: plugin 'oxygen-gtk' failed to register type 'OxygenStyle' (emacs:7020): GLib-GObject-WARNING **: plugin 'oxygen-gtk' failed to register type 'OxygenStyle' - wannier90.x: wannier90.x computes kmesh... wannier90.x -pp cr (14:40:58) wannier90.x: Commande introuvable. Mourad@linux-tfwb:~/WIEN2k/Mourad/cr wannier90.xup cr ++Starting a spin-polarized calculation:up++ cp: impossible d'évaluer « cr.winup »: Aucun fichier ou dossier de ce type cp: impossible d'évaluer « cr.amnup »: Aucun fichier ou dossier de ce type cp: impossible d'évaluer « cr.mmnup »: Aucun fichier ou dossier de ce type cp: impossible d'évaluer « cr.eigup »: Aucun fichier ou dossier de ce type /home/Mourad/wien2wannier/util/wannier90.xup: line 16: wannier90.x : commande introuvable Mourad@linux-tfwb:~/WIEN2k/Mourad/cr -- 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* ___ 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] new wien2wannier version 0.96 including woptic to compute optical conductivity with Wannier functions
Dear wien2k-users, There is a new*wien2wannier* version (0.96) available for download at http://www.wien2k.at/reg_user/unsupported/wien2wannier Beside some bug-repairs, it includes the post-processing tool *woptic *to compute the *optical conductivity*, dc-conductivity and thermopower in the basis of Wannier functions computed by wien2wannier. The main purpose of the algorithm is to compute these observables employing a self energy sigma(w) from many-body calculations. Some features of woptic: 1) It uses the wien2k momentum matrix elements(dipole matrix elements) computed by optic rotated in the basis of Wannier functions 2) To include correlation effects one can use the self energy on the real axis sigma(w) e.g. from DMFT calculations. 3) It uses adaptive k-mesh refinement, i.e. in an iterative process, the algorithm identifies regions in k-space where a larger portion of the k-integration error comes from and resolves these regions with a larger number of k-points thus decreasing the error. 4) To compare with state-of-the-art LDA+DMFT, one can also use the Peierls approximation instead of the full momentum matrices. 5) One can also use the algorithm for pure LDA cases. It is, however, often less efficient than optic-joint-kram. Since woptic uses a direct linear response formula without a Kramers-Kronig transform, it provides a good way to check the results. 6) Optical transistions are not limited to the Wannier basis, but one can also include transitions between the wien2k bands outside of the wannier90 energy window and the Wannier orbitals (which are usually adapted by correlation effects). Note that it is the first time that the full momentum matrix elements are used in the LDA+DMFT framework. For results, computed with woptic, see P. Wissgott, J. Kunes, A. Toschi and K. Held PRB 85, 205133 (2012) Dipole matrix element approach versus Peierls approximation for optical conductivity For details on the usage see the wien2wannier userguide. For those of you who already downloaded wien2wannier at an earlier stage: there is an old woptic version already included in the older wien2wannier versions which was however rather buggy. This release 0.96 should therefore represent the first official version of woptic. Best regards, Philipp Wissgott -- Philipp Wissgott Institute for Solid State Physics, TU Wien phone ++43 1 58801 13769 wissgott at ifp.tuwien.ac.at http://www.ifp.tuwien.ac.at/cms -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120619/db481b80/attachment.htm
