--------------------------------------------- USPP 7.3.6 PSEUDOPOTENTIAL GENERATION PACKAGE --------------------------------------------- This file contains concise directions for compiling and running the program in order to generate the library of pseudopotentials: --------------------------------------------------------------------- 1. Change your working directory to Source/ 2. Check the Makefile to see if you should specify any f77 compiler options for your environment, etc. 3. Run make make install make clean This should have the effect of putting an executable 'runatom.x' into the Bin/ directory. 4. Now look through the Work/ directory to find the atom you are interested in. See Work/README for an explanation of the subdirectory structure. When you have moved down the tree to the case of interest, run make make install make clean This should have the effect of putting a pseudopotential datafile for the case of interest into the Pot/ directory. Optionally, to inspect the results of the pseudopotential generation, do the following before the 'make install' step: A. View the *ps*out file. B. If there is one or more *test*adat files, type 'make test' and view the resulting *test*out files. Note: First-time users who wish to check whether the code compiles and executes correctly may wish to go first to the subdirectory Work/000-Ex/000-Ex-ca-sp-test/, run 'make' and 'make test', and compare the resulting '*.out' outputs with those that have been stored in Work/Sample_output/ for this purpose. --------------------------------------------------------------------- Users who wish to experiment with generating their own pseudopotentials should start by consulting the file Doc/TUTORIAL. This is the closest thing there is to a "User Manual," but it is not as complete as I would like. So beware that this process may not be entirely painless. David Vanderbilt July 2002 ------------------------------------------------------------------------ Prof. David Vanderbilt Phone: (732) 445-2514 Department of Physics and Astronomy Fax: (732) 445-4400 Rutgers University Email: dhv@physics.rutgers.edu 136 Frelinghuysen Road http://www.physics.rutgers.edu/~dhv Piscataway, NJ 08854-8019 USA ------------------------------------------------------------------------