Dear QE users
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 calculation give the different results of total energy are -14.82521305 Ry and -1.82426227 Ry respectively... The question is why this is happen??? anyone can to explain it??? any response very appreciated Best regard Ganjar Kurniawan S -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140205/cdaf8e20/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: lidoang_vcrelax.out Type: application/octet-stream Size: 40355 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140205/cdaf8e20/attachment.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: lidoang_vcrelax2.out Type: application/octet-stream Size: 41601 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140205/cdaf8e20/attachment-0001.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: lidoang.in Type: application/octet-stream Size: 1657 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140205/cdaf8e20/attachment-0002.obj
