[Wien] compiling errors

have problems in executing most commands, I would truly appreciate it if you can guide me. Thank you very much Farshad Nejadsattari ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH

[Wien] Error in dstart

this error is originating from and your assistance in resolving this problem is truly appreciated, I will add my case.struct file if more information is necessary. with regards, Farshad Nejadsattari PhD Candidate in Condensed matter Physics ___ Wien

[Wien] Space group conversion

if you could guide me on how to over come this problem, in particular how to convert B2/m to C2/m if possible? Thank You Farshad Nejadsattari ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH

[Wien] Regarding EFG calculations and Fermi energy

Dear Wien2k community, recently I have been focusing on EFG calculations and I have studied the essay written by Katrin Koch and Stefaan Cottenier (August 10, 2011) on the EFG switch in LAPW2, within it there is an example of bcc In in which the case.struct file and the energy convergence

[Wien] specific DOS plots

the contributions from the aluminium atoms such that I can produce a plot for density of states of Iron. your help and assistance is truly appreciated. with regards, Farshad Nejadsattari ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http

[Wien] Partially Occupied Wyckoff site

Dear Wien2k community, I am working on an Iron Selenide superconductor with a formula (Li0.8Fe0.2)OHFeSe. The 5 Wyckoff positions are given below: [image: Inline image 1] My question is how can one include the Li/Fe1 contribution in the master case.struct file as the 3rd position is partially

Re: [Wien] Partially Occupied Wyckoff site

Fe atoms. Otherwise, you have to use an approximate model of the real structure. HTH Pascal Le 1 juin 2015 à 15:48, Farshad Nejadsattari fneja...@uottawa.ca a écrit : Dear Wien2k community, I am working on an Iron Selenide superconductor with a formula (Li0.8Fe0.2)OHFeSe. The 5 Wyckoff

Re: [Wien] Partially Occupied Wyckoff site

Le 01/06/2015 15:48, Farshad Nejadsattari a écrit : Dear Wien2k community, I am working on an Iron Selenide superconductor with a formula (Li0.8Fe0.2)OHFeSe. The 5 Wyckoff positions are given below: [image: Inline image 1] My question is how can one include the Li/Fe1 contribution

[Wien] regarding case.struct generation

* (0.1256,0.2512,0.25) As seen above, the iron and nickel atoms occupy the Wyckoff sites at an approximate 2/1 (Fe/Ni) ratio. Your assistance towards constructing the case.struct file for this compound is truly appreciated. With regards, Farshad Nejadsattari, PhD candidate in condensed

Re: [Wien] regarding case.struct generation

to use supercells. > > Am 08.02.2016 um 14:32 schrieb Farshad Nejadsattari: > >> Dear Professor Blaha, Wien2k community and experts, >> >> I am working on the compound Al72Ni9Fe19. This system crystallizes >> in the space group P63/mmc (No. 194). Two of the Wyckoff si