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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]
127.0.0.1 external edit
exercises:2016_ethz_mmm:tio2_gap [2016/05/09 12:45] (current)
vrybkin [Input File]
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 ยท Last modified: 2016/05/09 12:45 by vrybkin