[Pw_forum] Pseudopotential problem about Mg

[Lawrence Lee]

Dear all,

I did a molecular dynamics run using pw.x on MgO, using pseudopotentials generated myself. The results turn out to be quite different from literature. I suspect that it's my pseudopotential's problem. Here below is the input file for ld1.x. Since I am green in generating pseudopotential, can anyone point out any problems in my input file, if there are any?

Lawrence.

 &input
     title='Mg',
     prefix='mg_lda_s1.5p0d0_n'
     zed=12,
     rel=1,
     beta=0.2,
     rlderiv=2.5,
     eminld=-6.0,
     emaxld=6.0,
     deld=0.02d0,
     nld=3,
     config='[Ne] 3s1.5 3p0 3d0',
     iswitch=3,
     dft='LDA',
 /
 &inputp
   pseudotype=2,
   lloc=2,
  !rcloc=1.00
   file_pseudopw='Mg_lda_s1.5p0d0_n.upf',
   nlcc=.true.,
 /
3
3S  1  0  1.50  0.00  1.90 1.90
3P  2  1  0.00  0.00  1.90 1.90
3D  3  2  0.00  0.00  1.90 1.90


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