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exercises:2016_ethz_mmm:tio2_gap

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exercises:2016_ethz_mmm:tio2_gap [2016/02/03 09:54] – external edit 127.0.0.1exercises:2016_ethz_mmm:tio2_gap [2016/05/09 12:45] – [Input File] vrybkin
Line 48: Line 48:
    BASIS_SET_FILE_NAME ./BASIS_TiO    BASIS_SET_FILE_NAME ./BASIS_TiO
    POTENTIAL_FILE_NAME ./POTENTIALS_TiO    POTENTIAL_FILE_NAME ./POTENTIALS_TiO
-   RESTART_FILE_NAME   ./pbe-RESTART.wfn+   RESTART_FILE_NAME   ./tio2_pbe-restart.wfn
        
     &MGRID              ! section required to define the cutoff of the grids in the program     &MGRID              ! section required to define the cutoff of the grids in the program
exercises/2016_ethz_mmm/tio2_gap.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1