On 02/05/2014 11:18 AM, Lorenzo Paulatto wrote: > On 02/05/2014 10:56 AM, Ganjar Kurniawan wrote: >> I am trying to compare the calculation of the Lithium bulk system >> which has BCC structure with lattice constant is 6.597 bohr using >> different pseudopotential between Li.pbe-s-rrkjus_psl.0.2.1.UPF and >> Li.pw91-n-van.UPF. >> >> the result give different of total energy are -14.82521305 Ry and >> -1.82426227 Ry respectively... >> >> > I also noticed that the latter pseudotential does not include semi-core, while the latter does. Even in the ideal case of perfect PAW dataset, the value returned by pw.x is only the valence energy, it cannot keep in account frozen core electrons. Using two similar pseudopotential the results would be more similar, but it is still a mistake to compare them
regards > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Universit? Paris 6 > +33 (0)1 44 275 084 / skype: paulatz > http://www-int.impmc.upmc.fr/~paulatto/ > 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140205/aba39169/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: smime.p7s Type: application/pkcs7-signature Size: 2956 bytes Desc: S/MIME Cryptographic Signature Url : http://pwscf.org/pipermail/pw_forum/attachments/20140205/aba39169/attachment.bin
