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/
