[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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