This directory contains three dummy working subdirectories that illustrate what such a subdirectory should contain, and in particular, giving sample Makefile's, that can be used as templates. 000-Ex-ca-sp-notest : A version which allows for the generation and installation of the potential. However, no transferability test is provided. 000-Ex-ca-sp-test : A standard version which allows for the generation and installation of the potential, with one optional transferability test. 000-Ex-ca-sp-tests : A version which allows for the generation and installation of the potential, with two optional transferability tests. It is recommended that at least one transferability test be provided, so the 'test' version is considered the 'standard' one. For each configuration to be tested, two input files are needed: XX_ae_YYYY.adat XX_test_YYYY.adat These are used to run the all-electron calculation and the transferability test, respectively. The configuration to be tested is specified in the former ones (XX_ae_YYYY.adat). Note that the latter ones (XX_test_YYYY.adat) can often be identical in practice. Note that the output files "*.out" from the 000-Ex-ca-sp-test runs have been copied to subdirectory Sample_output/ so that a first-time user can check whether the executions are generating the expected results. David Vanderbilt December 2006 ------------------------------------------------------------------------ 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 ------------------------------------------------------------------------