Hello,
I kindly wanted to ask what options I need to set, such that pseudopotentials are generated that have the correct format for GIPAW calculations. Currently the pseudopotentials that I generate do not have the necessary flags set:
<PP_HEADER generated="Generated using 'atomic' code by A. Dal Corso v.7.3.1" author="Lorenzo Paulatto" date="12Nov2024" comment="" element=" H" pseudo_type="PAW" relativistic="scalar" is_ultrasoft="true" is_paw="true" is_coulomb="false" has_so="false" has_wfc="true" has_gipaw="false" paw_as_gipaw="false" core_correction="false" with_metagga_info="false" functional=" SLA PW PBX PBC" z_valence="1.0000000000000000" total_psenergy="-0.91788374078479951" wfc_cutoff="45.655760034742123" rho_cutoff="220.91070223394004" l_max="0" l_max_rho="0" l_local="1" mesh_size="929" number_of_wfc="1" number_of_proj="2"/>
Hello,
I kindly wanted to ask what options I need to set, such that pseudopotentials are generated that have the correct format for GIPAW calculations. Currently the pseudopotentials that I generate do not have the necessary flags set:
<PP_HEADER generated="Generated using 'atomic' code by A. Dal Corso v.7.3.1" author="Lorenzo Paulatto" date="12Nov2024" comment="" element=" H" pseudo_type="PAW" relativistic="scalar" is_ultrasoft="true" is_paw="true" is_coulomb="false" has_so="false" has_wfc="true" has_gipaw="false" paw_as_gipaw="false" core_correction="false" with_metagga_info="false" functional=" SLA PW PBX PBC" z_valence="1.0000000000000000" total_psenergy="-0.91788374078479951" wfc_cutoff="45.655760034742123" rho_cutoff="220.91070223394004" l_max="0" l_max_rho="0" l_local="1" mesh_size="929" number_of_wfc="1" number_of_proj="2"/>