[Pw_forum] How to set the parameters to generater the fake H?

[Q.J.Wang]

Dear all,
I want to saturate dangling bonds with fake H with Zval=1.4, so I generated the H pseudopotential with ld1.x, however, I don't know the input file is right or not, the input file is as bellowing:




&input title='H', zed=1.4, rel=0, config='1s1 2p-2', iswitch=3, dft='PBE' / &inputp lpaw=.false., pseudotype=3, file_pseudopw='H.pbe-rrkjus_1.4.UPF', author='Wang', lloc=1, which_augfun='PSQ', rmatch_augfun_nc=.true., tm=.true. / 3 1S 1 0 1.40 0.00 0.80 1.00 0.0 1S 1 0 0.00 0.05 0.80 1.00 0.0 2P 2 1 -1.00 0.05 0.75 0.75 0.0


Thanks in advance,




--

Best regards
 
Q.J.Wang
 
XiangTan University
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