Dear Dr. Kumar, Thanks a lot for your comments.
Here, let me also cite some words that Prof. Vanderbilt told me I no longer recommend using potentials in the library on my USPP > site. The site is there mainly to hold the generation code. > There is now a good library of USPP potentials at > http://www.physics.rutgers.edu/gbrv/ > The potential files are provided so you should not need to generate > them. Best wishes Fang 2017-07-24 18:30 GMT+08:00 Sonu Kumar <[email protected]>: > I guess you can use the information given in the headers for different > cutoff radii used for pseudoization and number of angular momentum > components > used for a pseudoized state. For more information, see the documentation > of USPP. > > bests, sonu > > > *===============================================* > With kind regards, > Dr. S Kumar, Post doctoral fellow > Physical Sciences and Engineering Divison, > IBN Sina Building, KAUST, > Thuwal, KSA > *===============================================* > > On Sun, Jul 23, 2017 at 2:51 PM, Yue-Wen Fang <[email protected]> > wrote: > >> Dear all, >> >> I downloaded the uspp-736.tar.gz, and got runatom.x through compiling in >> *SOURCE*. However, I found only few elements were included in the >> directory *WORK*, for example, the pseudopotential generation files for >> manganese (Mn) was not found. Do I need prepare the generation files by >> myself for Mn? >> >> On the other hand, when downloading the UPF files from the psudopotential >> library of Quantum Espresso, we usually see such a note "Generated by >> Vanderbilt code version 7.x.x". For instance, Mn.pbe-sp-van_mit.UPF >> <http://www.quantum-espresso.org/wp-content/uploads/upf_files/Mn.pbe-sp-van_mit.UPF> >> could >> be found from the http://www.quantum-espresso.org/pseudopotentials/, and >> it was "Generated by Vanderbilt code version 7.3.6". I guess these >> pseudopotentials should also generated by the uspp-736.tar.gz or other >> similar code, where can I find the generation files? Could you give some >> comments? Thank you very much. >> >> >> Best wishes >> Yue-Wen Fang >> -- >> ------------------------------------------------------------ >> ------------------------------------------------ >> Visiting academic, New York University Shanghai >> <https://shanghai.nyu.edu/>, China >> Phone: +86-18657193156 <186%205719%203156> >> Skype: Yue-Wen FANG >> Email: [email protected]; [email protected] >> >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- ------------------------------------------------------------------------------------------------------------ Visiting academic, New York University Shanghai <https://shanghai.nyu.edu/>, China Phone: +86-18657193156 <186%205719%203156> Skype: Yue-Wen FANG Email: [email protected]; [email protected]
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
