Re: [Wien] berryPI
On 10/19/2015 10:47 AM, Peter Blaha wrote: > I'm not fully familiar with the w2wannier flow, but I can see from the > def file, that the $file.vector file already has a $hf option. Yes, I put that in “for completeness”, but it is so far completely untested. > However, then it should probably be also in the $file.energy$hf line Thanks for the pointer. Right now we have ‘$file.energy$soupdn’; what would be the “most correct” way? ‘$file.energy$sc$hf$soupdn’? > and I also see a required $file.fermi file (I don't know when it is > created), but that should also relate to a hf calculation. That is the Fermi energy, which ‘prepare_w2wdir’ takes from ‘$file.scf’ or, failing that, ‘$file.scf2$updn’. Elias -- Elias Assmann Institute of Theoretical and Computational Physics TU Graz ⟨https://itp.tugraz.at/⟩ ___ 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] berryPI
The correct energy line should be: ‘$file.energy$sc$hf$soupdn’? I'll fix this in my x_lapw script for the next release. And prepare_w2wdir should take $file.scf or $file.scf2$hf$updn (not just $file.scf2$updn) And in addition, it should accpt a -hf switch and set hf=hf Peter On 10/20/2015 02:15 PM, Elias Assmann wrote: On 10/19/2015 10:47 AM, Peter Blaha wrote: I'm not fully familiar with the w2wannier flow, but I can see from the def file, that the $file.vector file already has a $hf option. Yes, I put that in “for completeness”, but it is so far completely untested. However, then it should probably be also in the $file.energy$hf line Thanks for the pointer. Right now we have ‘$file.energy$soupdn’; what would be the “most correct” way? ‘$file.energy$sc$hf$soupdn’? and I also see a required $file.fermi file (I don't know when it is created), but that should also relate to a hf calculation. That is the Fermi energy, which ‘prepare_w2wdir’ takes from ‘$file.scf’ or, failing that, ‘$file.scf2$updn’. Elias -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ 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] elastic-under-pressure-guide
Dear Wien2k users,Can you guide me for finding equations of elastic constants under pressure?For example for cubic compounds and for finding C44 under strain as: 1 delta 0 delta 1 0 0 0 1/(1-delta^2) the equation will be as:E(V,delta) = E(V0,0)+V0(2C44*delat^2 + O(delta^4)) and now, i would like to know how i must correct this equation or other equations under pressure.Please guide me Sincerely,Amir___ 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] [Wien2k] elastic-under-pressure
Dear Prof. Blaha,I know that but i need to know background of elastic-constants equations under pressure.As i wrote in my previous email i would like to know how i must correct these equations under pressure.Sincerely,Amir___ 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
