[Pw_forum] about the generation of the pseudopotential with ld1.x

li yan liyanpcl at yahoo.com.cn
Thu Sep 14 04:37:16 CEST 2006


Dear all,
        i wanna to generate the pseudopotential with ld1.x. 
        the input file is in the fowllowing part:
   &input
        title='Au',
        zed=79.0,
        rel=2,
        iswitch=3,
        rlderiv=2.50,
        eminld=-4.0,
        emaxld=4.0,
        deld=0.02,
        nld=3,
        config='[Xe]4f14 5d10 6s1',
        dft='PW'
 /
 &inputp
        pseudotype=2,
        lloc=0,
        file_pseudopw='Au.UPF',
        nlcc=.true.,
        rcore=1.2,
        rcloc=2.5
 /
3
5D 3   2  4.00  0.00  2.50 2.5  1.50
5D 3   2  6.00  0.00  2.50 2.5  2.50
6S 1   0  1.00  0.00  2.60 2.6  0.50

  If I choose dft='LDA' or 'PZ', it works well. But when dft= 'PW91' , 'PBE' or 'BP', it dosen't work. Why? 
   
  best regards

 		
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