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 04) 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"/> -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111212/7abb8a54/attachment-0001.htm
