Hello, - You do not need to worry about the first ( information) block of your PP file. So no need to specify the values of rcut, .... - Did you try to use the converted pp in QE? if so, did it run? if not, what was the message you got?
Kindest Regards, Iyad n Mon, Dec 12, 2011 at 8:04 AM, ali ghafari <aaghafari at yahoo.com> wrote: > Dear QS users > I want to use B3LYP which is hybrid functional. As I saw in the mailing > list, I have to consider two points > 1- using input_dft='B3LYP' in the &system > 2 - using norm-conserving PPs. > 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. > I attached several lines of PPs for Cu > > Is it Ok or wrong? > Best wishes > Ali > > *********************************************** > 1) /home/........../espresso-4.3.2/upftools/fhi2upf.x > 2) Input file > Cu.GGA.fhi > 3) Confirm or modify l max, l loc (read: 3 0) > 2 0 > 4) Wavefunction # 1: label (e.g. 4s), occupancy > 4S, 2 > Wavefunction # 2: label (e.g. 4s), occupancy > 3D, 9 > Wavefunction # 3: label (e.g. 4s), occupancy > 4p, 0 > > Pseudopotential successfully converted > Output PP file in UPF format : Cu.GGA.fhi.UPF > ************************************ > <UPF version="2.0.1"> > <PP_INFO> > Generated using Fritz-Haber code > Author: Author: unknown > Generation date: Generation date: as well > Pseudopotential type: SL > Element: Cu > Functional: PBE > > Suggested minimum cutoff for wavefunctions: 0. Ry > Suggested minimum cutoff for charge density: 0. Ry > The Pseudo was generated with a Non-Relativistic Calculation > L component and cutoff radius for Local Potential: 0 0.0000 > > Valence configuration: > nl pn l occ Rcut Rcut US E pseu > 4S 4 0 2.00 0.000 0.000 0.000000 > 3D 3 2 9.00 0.000 0.000 0.000000 > 4p 4 1 0.00 0.000 0.000 0.000000 > > Generation configuration: not available. > Comment: > copper, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof > (1996), l= > </PP_INFO> > <!-- --> > <!-- END OF HUMAN READABLE SECTION --> > <!-- --> > <PP_HEADER generated="Generated using Fritz-Haber code" > author="Author: unknown" > date="Generation date: as well" > comment="copper, fhi98PP : Trouiller-Martins-type, GGA > Perdew/Burke/Ernzerhof (1996), l=" > element="Cu" > pseudo_type="SL" > relativistic="no" > is_ultrasoft="F" > is_paw="F" > is_coulomb="F" > has_so="F" > has_wfc="F" > has_gipaw="F" > paw_as_gipaw="F" > core_correction="F" > functional="PBE" > z_valence="1.100000000000000E+001" > total_psenergy="0.000000000000000E+000" > wfc_cutoff="0.000000000000000E+000" > rho_cutoff="0.000000000000000E+000" > l_max="2" > l_max_rho="0" > l_local="0" > mesh_size="525" > number_of_wfc="3" > number_of_proj="2"/> > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- _______________________________ IYAD I. AL-QASIR, PhD Research Associate Department of Nuclear Engineering North Carolina State University Campus Box 7909 2500 Stinson Dr. Raleigh, NC 27695-7909 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111212/8f2948b5/attachment.htm
