################################################################# # This is the only section that usually needs to be modified # # Set parameters: # ATOM = chemical symbol of atom # CFG = atomic or ionic configuration used for generation ATOM= p CFG= s2p3 ################################################################# # # Standard operation: # # 1. make Generate pseudopotential # 2. Optionally, inspect potential by viewing *ps*out # 3. make install Install pseudopotential file in target directory # 4. make clean Clean up # # For other options, see below # ################################################################# # This should be root directory of a7.3.3 package: ROOT= ../../.. PROG= ${ROOT}/Bin/runatom.x POT= ${ROOT}/Pot AEG= ${ATOM}_ae_${CFG} PSP= ${ATOM}_ps default: pseudo #--------------------------------------------------------------- # run all-electron calculations #--------------------------------------------------------------- ae: ae_ground ae_ground: ${AEG}.ae ${AEG}.ae: ${AEG}.adat ${PROG} ${AEG}.adat ${AEG}.out ${AEG}.ae ${AEG}.atwf ${AEG}.logd dummy #--------------------------------------------------------------- # generate pseudopotential #--------------------------------------------------------------- pseudo: ${PSP}.uspp ${PSP}.uspp: ${PSP}.adat ${AEG}.ae ${PROG} ${PSP}.adat ${PSP}.out ${AEG}.ae ${PSP}.atwf ${PSP}.logd ${PSP}.uspp #--------------------------------------------------------------- # install pseudopotential in target directory #--------------------------------------------------------------- install: cp ${PSP}.uspp ${POT}/`basename \`pwd\``.uspp - cp README ${POT}/`basename \`pwd\``.readme echo Installed to ${POT}/`basename \`pwd\``.uspp # The above should have the effect of storing the potential # as ${POT}/NAME.uspp where NAME is the last segment of the # pathname of the current directory. #--------------------------------------------------------------- # clean up #--------------------------------------------------------------- clean: - rm *.out *.ae *.atwf *.logd *.uspp # to clean up only pseudo outputs, but preserve results of AE runs: psclean: - rm *_ps.out *_ps.atwf *_ps.logd *.uspp