Dear Gabriele Sclauzero, Thank you so much for your help. I did an atomic calculation according to your suggestion using that pseudo-potential. Sadly, the occupation number is not correct. first step atom 1 Tr[ns(na)]= 7.0000000 and after optimization atom 1 Tr[ns(na)]= 0.0748899
The pseudo-potential I got from website of QE named Co.pbe-sp-mt_gipaw.UPF<http://www.pwscf.org/pseudo/1.3/UPF/Co.pbe-sp-mt_gipaw.UPF> <http://www.pwscf.org/pseudo/1.3/UPF/Co.pbe-sp-mt_gipaw.UPF>and header of this pseudo-potential is copied below <PP_HEADER> 0 Version Number Co Element NC Norm - Conserving pseudopotential F Nonlinear Core Correction SLA PW PBX PBC PBE Exchange-Correlation functional 17.00000000000 Z valence -287.58146877626 Total energy 0.000 0.000 Suggested cutoff for wfc and rho 2 Max angular momentum component 1193 Number of points in mesh 6 2 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 4S 0 0.00 3P 1 6.00 4P 1 0.00 3D 2 7.00 4D 2 0.00 </PP_HEADER> According to your post, I don't think it can be any problem, but atomic calculation I did is not correct. Can you give me further help about what can go wrong? I looked inside offset_atom_wfc.f90, but I have no idea how to check if pw picks right atomic wavefunction.... Can you give me some hints about that? Thank you so much! Bests -- Jia Chen Dept of Chemistry Princeton University Princeton, NJ 08544 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100719/78598b41/attachment-0001.htm
