Hi Emine, Thanks once again for your reply and explanations!
Related to what you said about doing a test of tranferability (iswitch=2, and &TEST card), is it possible to increase the total number of electrons in the &TEST card for the, say, bulk metal? In such a way that the H may donate some charge to the metal. Look at the following output except, the PP has 6 valence electrons but on the 3th and last entry there are 7 and 6.25 respectively and the results of the former are really poor: n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry) 3 2 5D 1( 4.00) -0.38352 -0.38352 0.00000030 1 0 6S 1( 1.50) -0.46038 -0.46038 0.00000066 2 1 6P 1( 0.50) -0.12980 -0.12980 0.00000024 -- n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry) 3 2 5D 1( 4.00) -0.43350 -0.43449 0.00098780 1 0 6S 1( 1.00) -0.49664 -0.49674 0.00010364 2 1 6P 1( 1.00) -0.15552 -0.15526 -0.00026814 -- n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry) 3 2 5D 1( 4.00) -0.28879 -0.09801 -0.19077538 1 0 6S 1( 1.00) -0.35863 -0.16223 -0.19639633 2 1 6P 1( 2.00) -0.03712 0.00000 -0.03712055 -- n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry) 3 2 5D 1( 4.00) -0.32927 -0.32874 -0.00053748 1 0 6S 1( 2.00) -0.41988 -0.42005 0.00017716 2 1 6P 1( 0.00) -0.10005 -0.10040 0.00034334 -- n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry) 3 2 5D 1( 6.00) -0.17986 -0.17925 -0.00061351 1 0 6S 1( 0.00) -0.34699 -0.34462 -0.00237051 2 1 6P 1( 0.00) -0.07413 -0.07460 0.00047171 -- n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry) 3 2 5D 1( 5.00) -0.24381 -0.24447 0.00065454 1 0 6S 1( 1.00) -0.37816 -0.37720 -0.00096032 2 1 6P 1( 0.00) -0.08390 -0.08449 0.00059227 -- n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry) 3 2 5D 1( 4.00) -0.24011 -0.23973 -0.00037453 1 0 6S 1( 2.00) -0.33447 -0.33468 0.00020786 2 1 6P 1( 0.25) -0.03101 -0.03121 0.00020354 Could that be the problem? Ciao! Dar?o. 2012/10/15 Emine Kucukbenli <kucukben at sissa.it>: > > Hi Dario, > First, i think it would be better if you send an input/output etc so that we > understand that the problem is not due to something else. > Second, band structure/dos/lattice parameter/bulk modulus are not really > transferability tests, as they are all done on the same underlying > electronic structure. With transferability it is usually meant that the > pseudopotential gives acceptable results for a bunch of different electronic > environment, such as metallic or covalent, like a Fe pp in bulk metal and in > a metalloenzyme surrounded by atoms like O or S.. or in your case, H. > A quick way of having an idea on this property might be testing the pseudo > in the generation stage with several different occupancies in its orbitals. > (iswitch=2, and &TEST card) > ciao > > emine kucukbenli, postdoc @theos, epfl switzerland > > > > Quoting Dar?o Fdez-Pello Lois <pello.lois at gmail.com>: > >> Hi Emine, >> >> Thanks for your reply. >> >> Indeed it looks like it is not transferable but what strikes me is the >> good results of the bands structure, DOS, lattice parameter and bulk >> modulus i.e. is there any other item to test a PP that I am missing? >> >> Dar?o. >> >> 2012/10/14, Emine Kucukbenli <kucukben at sissa.it>: >>> >>> Hi Dario, >>> so you are saying that the pseudopotential you have generated is not >>> as transferable as you wish it to be.. >>> emine kucukbenli, postdoc @theos, epfl switzerland >>> >>> Quoting Dar?o Fdez-Pello Lois <pello.lois at gmail.com>: >>> >>>> Dear all, >>>> >>>> I've generated a metal USPP and the bands structure and DOS are very >>>> similar to the ones calculated by an All Electron code. What is more, >>>> both lattice parameter and Bulk Modulus are in excellent agreement >>>> with experiments and the same happens to each and every calculation >>>> that has been performed in which only the metal was involved. >>>> >>>> However, awful results are shown when adding a light impurity atom, >>>> namely H. For H, I've tried all PPs provided at QE's site. >>>> >>>> Thanks in advance, >>>> >>>> Dar?o. >>>> >>>> _______________________________________________ >>>> Pw_forum mailing list >>>> Pw_forum at pwscf.org >>>> http://pwscf.org/mailman/listinfo/pw_forum >>> >>> >>> >>> > >