Dear All, i want to make calculations with PBE functional for a system including Fe,Se,Te elements. At the webpage:
http://www.quantum-espresso.org/pseudo.php i can find for Se: Se.pbe-van.UPF<http://www.quantum-espresso.org/pseudo/1.3/UPF/Se.pbe-van.UPF> ( details<http://www.quantum-espresso.org/pseudo/upfdetails.php?upf=Se.pbe-van.UPF>) Perdew-Burke-Ernzerhof (PBE) exch-corr Vanderbilt ultrasoft then for Fe: Fe.pbe-sp-mt_gipaw.UPF <http://www.quantum-espresso.org/pseudo/1.3/UPF/Fe.pbe-sp-mt_gipaw.UPF> (details <http://www.quantum-espresso.org/pseudo/upfdetails.php?upf=Fe.pbe-sp-mt_gipaw.UPF>) Perdew-Burke-Ernzerhof (PBE) exch-corr semicore state s in valence semicore state p in valence Martins-Troullier author: gipaw Perdew-Wang 91 gradient-corrected functional Fe.pbe-sp-van.UPF<http://www.quantum-espresso.org/pseudo/1.3/UPF/Fe.pbe-sp-van.UPF> ( details<http://www.quantum-espresso.org/pseudo/upfdetails.php?upf=Fe.pbe-sp-van.UPF>) Perdew-Burke-Ernzerhof (PBE) exch-corr semicore state s in valence semicore state p in valence Vanderbilt ultrasoft Fe.pbe-sp-van_mit.UPF<http://www.quantum-espresso.org/pseudo/1.3/UPF/Fe.pbe-sp-van_mit.UPF> ( details<http://www.quantum-espresso.org/pseudo/upfdetails.php?upf=Fe.pbe-sp-van_mit.UPF>) Perdew-Burke-Ernzerhof (PBE) exch-corr semicore state s in valence semicore state p in valence Vanderbilt ultrasoft author: mit Fe.pbe-nd-rrkjus.UPF<http://www.quantum-espresso.org/pseudo/1.3/UPF/Fe.pbe-nd-rrkjus.UPF> ( details<http://www.quantum-espresso.org/pseudo/upfdetails.php?upf=Fe.pbe-nd-rrkjus.UPF>) Perdew-Burke-Ernzerhof (PBE) exch-corr nonlinear core-correction semicore state d in valence Rabe Rappe Kaxiras Joannopoulos (ultrasoft) Fe.pbe-sp-van_ak.UPF<http://www.quantum-espresso.org/pseudo/1.3/UPF/Fe.pbe-sp-van_ak.UPF> ( details<http://www.quantum-espresso.org/pseudo/upfdetails.php?upf=Fe.pbe-sp-van_ak.UPF>) Perdew-Burke-Ernzerhof (PBE) exch-corr semicore state s in valence semicore state p in valence Vanderbilt ultrasoft author: ak and then for Te: Te.pbe-rrkj.UPF<http://www.quantum-espresso.org/pseudo/1.3/UPF/Te.pbe-rrkj.UPF> ( details<http://www.quantum-espresso.org/pseudo/upfdetails.php?upf=Te.pbe-rrkj.UPF>) Perdew-Burke-Ernzerhof (PBE) exch-corr Rabe Rappe Kaxiras Joannopoulos (norm-conserving) basically i cannot find same type of these pseudopotentials. :-) I think in principle it is not really good to mix types of pseudopotentials. however i have checked that doing calculation with PW and using pseudo: <http://www.quantum-espresso.org/pseudo/1.3/UPF/Te.pbe-rrkj.UPF> Fe.pbe-sp-van.UPF<http://www.quantum-espresso.org/pseudo/1.3/UPF/Fe.pbe-sp-van.UPF> <http://www.quantum-espresso.org/pseudo/1.3/UPF/Te.pbe-rrkj.UPF> Te.pbe-rrkj.UPF<http://www.quantum-espresso.org/pseudo/1.3/UPF/Te.pbe-rrkj.UPF> Se.pbe-van.UPF<http://www.quantum-espresso.org/pseudo/1.3/UPF/Se.pbe-van.UPF> i can get good band structures very close to another dft code (all-electron). moreover i would appreciate much more to have Te Vanderbilt ultrasoft pseudopotential. Before going to generate it (i must confess i`m not an expert :-).... ), i ask you if here there is someone who generated already this pseudo and he could share it with me or if you know if i can download it from some website. i thank you in advance. cheers, Gianluca Giovannetti -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100621/fa51b7d2/attachment-0001.htm
