Hello,<br>- You do not need to worry about the first ( information) block of your PP file. So no need to specify the values of rcut, ....<br>- Did you try to use the converted pp in QE? if so, did it run? if not, what was the message you got?<br>
<br>Kindest Regards,<br>Iyad<br><br><br>n Mon, Dec 12, 2011 at 8:04 AM, ali ghafari <span dir="ltr"><<a href="mailto:aaghafari@yahoo.com">aaghafari@yahoo.com</a>></span> wrote:<br><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div><div style="color:rgb(0,0,0);background-color:rgb(255,255,255);font-family:times new roman,new york,times,serif;font-size:14pt"><div>Dear QS users</div><div>I want to use B3LYP which is hybrid functional. As I saw in the mailing list, I have to consider two points <br>
</div><div>1- using input_dft='B3LYP' in the &system <br></div><div>2 - using norm-conserving PPs. <br></div><div>But the problem is that QE don't have any norm-conserving PPs for Cu, Ca, and O. Therefore I tried to use fhi2upf.x for converting Abinit PPs to QE. I did following steps and finally the program give me PP while several parameters are zero in the PPs such as Rcut, Rcut US, and E pseu. Furthermore, I couldn't use it in the calculation. </div>
<div>I attached several lines of PPs for Cu <br></div><div><br></div><div>Is it Ok or wrong?</div><div>Best
wishes</div><div>Ali<br></div><div><br></div><div>***********************************************<br></div><div>1) /home/........../espresso-4.3.2/upftools/fhi2upf.x</div><div>2) Input file > Cu.GGA.fhi <br></div><div>
3) Confirm or modify l max, l loc (read: 3 0) > 2 0</div>4) Wavefunction # 1: label (e.g. 4s), occupancy > 4S, 2<br> Wavefunction # 2: label (e.g. 4s), occupancy > 3D, 9<br> Wavefunction # 3: label (e.g. 4s), occupancy > 4p, 0<br>
<br>Pseudopotential successfully converted<br>Output PP file in UPF format : Cu.GGA.fhi.UPF <br>************************************<br><UPF version="2.0.1"><br> <PP_INFO><br> Generated using Fritz-Haber code<br>
Author: Author: unknown<br> Generation date: Generation date: as well<br> Pseudopotential type: SL<br> Element:
Cu<br> Functional: PBE<br><br> Suggested minimum cutoff for wavefunctions: 0. Ry<br> Suggested minimum cutoff for charge density: 0. Ry<br> The Pseudo was generated with a Non-Relativistic Calculation<br>
L component and cutoff radius for Local Potential: 0 0.0000<br><br> Valence configuration: <br> nl pn l occ Rcut Rcut US E pseu<br> 4S 4 0 2.00 0.000 0.000 0.000000<br> 3D 3 2 9.00 0.000 0.000 0.000000<br>
4p 4
1 0.00 0.000 0.000 0.000000<br><br> Generation configuration: not available.<br> Comment:<br> copper, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof (1996), l=<br> </PP_INFO><br>
<!-- --><br> <!-- END OF HUMAN READABLE SECTION --><br> <!-- --><br> <PP_HEADER generated="Generated using Fritz-Haber code"<br>
author="Author: unknown"<br> date="Generation date: as well"<br> comment="copper, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof (1996), l="<br> element="Cu"<br>
pseudo_type="SL"<br> relativistic="no"<br> is_ultrasoft="F"<br> is_paw="F"<br> is_coulomb="F"<br>
has_so="F"<br> has_wfc="F"<br> has_gipaw="F"<br> paw_as_gipaw="F"<br> core_correction="F"<br> functional="PBE"<br>
z_valence="1.100000000000000E+001"<br> total_psenergy="0.000000000000000E+000"<br> wfc_cutoff="0.000000000000000E+000"<br>
rho_cutoff="0.000000000000000E+000"<br> l_max="2"<br> l_max_rho="0"<br> l_local="0"<br> mesh_size="525"<br> number_of_wfc="3"<br>
number_of_proj="2"/><br></div></div><br>_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
<br></blockquote></div><br><br clear="all"><br>-- <br>_______________________________<br>IYAD I. AL-QASIR, PhD<br>Research Associate <br><br>Department of Nuclear Engineering<br>North Carolina State University<br>Campus Box 7909<br>
2500 Stinson Dr.<br>Raleigh, NC 27695-7909<br>