[Pw_forum] SCF errror with the converted pseudopotential

lucking-pine songsong19840614 at gmail.com
Tue Sep 13 16:38:43 CEST 2011


Hi,
     Recently,I want to calculate the Raman property of ZnO.But the pwscf
have no nc-pp for Zn.So,I download espudopotentials of 30-Zn.LDA.fhi and
08-O.LDA.fhi from abinit web.
And I use fhi2upf.x chang fhi to upf.
The step is followed:
1.Zn
/whatever/fhi2upf.x 30-Zn.LDA.fhi
label1, occupancy > 4s 2
label1, occupancy > 3d 10
label1, occupancy > 3p 6
label1, occupancy > 3s 2

2.O
/whatever/fhi2upf.x 08-O.LDA.fhi
label1, occupancy > 2p 2
label1, occupancy > 2s 2
label1, occupancy > 1s 2
label1, occupancy > 1s 2

And the I run the SCF,but is error note:

Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3
     Waiting for input...
     file Zn.LDA.fhi.UPF: wavefunction(s)  3d 3s renormalized


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from readpp : error #         2
     inconsistent DFT read

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
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