<div>Hi,</div>
<div> 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.</div>
<div>And I use fhi2upf.x chang fhi to upf.</div>
<div>The step is followed:</div>
<div>1.Zn</div>
<div>/whatever/fhi2upf.x 30-Zn.LDA.fhi</div>
<div><font size="2">label1, occupancy > 4s 2<br>label1, occupancy > 3d 10<br>label1, occupancy > 3p 6<br>label1, occupancy > 3s 2</font></div>
<div> </div>
<div>2.O</div>
<div>/whatever/fhi2upf.x 08-O.LDA.fhi </div>
<div>label1, occupancy > 2p 2<br>label1, occupancy > 2s 2<br>label1, occupancy > 1s 2<br>label1, occupancy > 1s 2</div>
<div> </div>
<div>And the I run the SCF,but is error note:</div>
<div>
<p style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText"><span style="mso-hansi-font-family: ËÎÌå; mso-bidi-font-family: ËÎÌå" lang="EN-US"><font size="3" face="ËÎÌå">Current dimensions of program PWSCF are:<br><span style="mso-spacerun: yes"> </span>Max number of different atomic species (ntypx) = 10<br>
<span style="mso-spacerun: yes"> </span>Max number of k-points (npk) =<span style="mso-spacerun: yes"> </span>40000<br><span style="mso-spacerun: yes"> </span>Max angular momentum in pseudopotentials (lmaxx) =<span style="mso-spacerun: yes"> </span>3<br>
<span style="mso-spacerun: yes"> </span>Waiting for input...<br><span style="mso-spacerun: yes"> </span>file Zn.LDA.fhi.UPF: wavefunction(s) <span style="mso-spacerun: yes"> </span>3d 3s renormalized<br><br><span style="mso-spacerun: yes"> </span>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<span style="mso-spacerun: yes"> </span>from readpp : error #<span style="mso-spacerun: yes"> </span>2<br><span style="mso-spacerun: yes"> </span>inconsistent DFT read<br><span style="mso-spacerun: yes"> </span>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br><span style="mso-spacerun: yes"> </span>stopping ...</font><br></span></p><br></div>