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 >
