Dear Lorenzo, Dear all I tried to regenerate the pseudopotential "Li.pw91-s-van_ak.UPF" using the human readable section in the head if the file. But I got the following error message:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% ???? from ld1_readin : error #???????? 1 ???? unbound states must be empty ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% ???? stopping ... I dont know more about the unbound state causing the problem. My input file, constructed using the information from the pseudo file is the following: &input ?? title ='AE for Li ion' ?? zed =3, ?? iswitch =3, ?? dft ='PW91' ?? prefix='Li' ?? config ='1s2.00 2s0.80 2p0.20' / &inputp pseudotype=3, rcloc=1.1000 file_pseudopw='Li.UPF' author='Sitamtze' / 3 1S? 1? 0? 2.00?? -3.84792392914?? 0.75000000000????? 1.10000000000???? 2S? 2? 0? 0.80?? -0.22057651078?? 0.75000000000????? 1.10000000000???? 2P? 2? 1? 0.20?? -0.08952793836?? 0.75000000000????? 1.10000000000???? Waiting for your help ************************ Bertrand SITAMTZE PhD student Department of physics University of Yaounde I-Cameroon ************************* --- En date de?: Jeu 27.8.09, Bertrand SITAMTZE <siyouber at yahoo.fr> a ?crit?: De: Bertrand SITAMTZE <siyouber at yahoo.fr> Objet: Re: [Pw_forum] Re : Re:Pseudopotential for Li ?: "PWSCF Forum" <pw_forum at pwscf.org> Date: Jeudi 27 Ao?t 2009, 12h47 Dear Lorenzo, Thank very much for the hints --- En date de?: Jeu 27.8.09, Lorenzo Paulatto <paulatto at sissa.it> a ?crit?: De: Lorenzo Paulatto <paulatto at sissa.it> Objet: Re: [Pw_forum] Re : Re:Pseudopotential for Li ?: "PWSCF Forum" <pw_forum at pwscf.org> Date: Jeudi 27 Ao?t 2009, 11h10 In data 27 agosto 2009 alle ore 10:33:06, Bertrand SITAMTZE? <siyouber at yahoo.fr> ha scritto: > I wanted to use the Li.pw91-s-van_ak.UPF. But, as we all know, this has? > to be tested. Normally pps from the quantum-espresso page have already been tested, and? often used in some published work. Yet, doing some extra testing is always? a good idea. > That is why I decided to generate a pseudopotential by myself. Do you? > know about this regeneration process? A good point to start to generate a new pp is an old one. At the begging? of the UPF file there is a short human-readable section where you can find? most of the parameters used to generate the file. The reference energy for? the second projector are actually missing, but you can usually find them? easily. > I used the default value From the manual: ???If not specified, the matching radius is determined ???by the condition:? rho_core(rcore) = 2*rho_valence(rcore) in you specific case it is probably too small. Furthermore, the pp you are trying to imitate includes the 1s electrons in? valence: it is practically an all-electron pseudopotential. Hence, it has? no core charge. Generating a pseudopotential for Lithium with only the 2s? electron in valence, using core-charge correction, can be quite difficult;? furthermore the result won't probably be very accurate. Nevertheless, it? will also be much softer (it requires a much lower cutoff). best regards -- Lorenzo Paulatto SISSA? &? DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www:???http://people.sissa.it/~paulatto/ ? ???*** save italian brains *** ? http://saveitalianbrains.wordpress.com/ _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum start: 2008-09-03 end: 0000-00-00 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090901/85ff9d41/attachment.htm
