just run it interactively. It asks the name of the first and second pseudopotential and the fraction of mixing. stefano
Xiaochuan Ge wrote: > Pro Stefano, > Thank you very much, I understand the problem now. But is there any manual > or example to tell me how to make the input file of virtual.x. Say thank > you again! > Ge Xiaochuan > > >> Dear Xiaochuan Ge, >> >> the problem is that the ld1 code works with a logarithmic radial mesh >> defined as r_i = exp (xmin + (i-1)*dx)/Z where the first point in NOT >> the origin but some point closeby, while the pseudopotentials generated >> by Vanderbilt's code use a logarotmic radial grid shifted in such a way >> that the first point is in the origin. >> What you need to do in order to use ld1is to re-interpolate the >> potential on the grid used by ld1. >> The code virtual.x in upftools mixes different pseudopotentials and >> performs this re-interpolation. Maybe one can use it directly or can >> easily modify it in order to make the conversion you need. >> >> stefano >> >> >> Xiaochuan Ge wrote: >> >>> Hello everyone, My name is Ge Xiaochuan, a student in SISSA. I have a >>> problem when I am using LD1.x to test the pseudo potential. >>> This is my input file: >>> ++++++++++++++++++++++++++++ >>> &input >>> title='Li', >>> zed=3, >>> rel=1, >>> rlderiv=2.50, >>> eminld=-4.0 >>> emaxld=4.0 >>> deld=0.02 >>> nld=3, >>> iswitch=2, >>> config='[He] 2s1 2p0', >>> dft='PBE', >>> / >>> &test >>> nconf=1, >>> file_pseudo='Li.pbe-n-van.UPF', >>> configts(1)='2s1 2p0', >>> / >>> ++++++++++++++++++++++++++++ >>> But I got this in output: >>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >>> from read_pseudoup : error # 1 >>> mesh not supported >>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >>> >>> Actually I 'copy' the input file from the example: >>> +++++++++++++++++++++++++++++++++++++ >>> &input >>> title='Rh', >>> zed=45., >>> rel=1, >>> rlderiv=2.50, >>> eminld=-4.0, >>> emaxld=4.0, >>> deld=0.02, >>> nld=3, >>> iswitch=2, >>> config='[Kr] 4d7 5s2 5p0' >>> dft='PBE', >>> / >>> &test >>> nconf=1, >>> file_pseudo='RhUSPBEnlcc.RRKJ3.UPF', >>> configts(1)= '4d7 5s2 5p0' >>> / >>> ++++++++++++++++++++++++++++++++++++++ >>> Which differs from my input only in the choice of atom. This example can >>> be run successfully. I don't know why I got error with my input. Wish >>> someone can kindly help me, thank you in advance! >>> >>> Ge Xiaochuan >>> >>> >>> >>> ---------------------------------------------------------------- >>> SISSA Webmail https://webmail.sissa.it/ >>> Powered by SquirrelMail http://www.squirrelmail.org/ >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://www.democritos.it/mailman/listinfo/pw_forum >>> >>> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > > > ---------------------------------------------------------------- > SISSA Webmail https://webmail.sissa.it/ > Powered by SquirrelMail http://www.squirrelmail.org/ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
