howto:gemc
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howto:gemc [2015/07/14 20:41] – [Files required to run GEMC] 130.18.126.132 | howto:gemc [2015/07/14 20:45] – [Sample of input files] 130.18.126.132 | ||
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==== Sample of input files==== | ==== Sample of input files==== | ||
- | Starting with the input gem_nvt_box1.inp file first, we note that the location of the basis set file, as well as the potential file, is declared( in this case these two files are present in the current working directory). ''& | + | Starting with the input gemc_nvt_box1.inp file first, we note that the location of the basis set file, as well as the potential file, is declared(in this case these two files are present in the current working directory). ''& |
& | & | ||
METHOD Quickstep | METHOD Quickstep | ||
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SCF_GUESS ATOMIC | SCF_GUESS ATOMIC | ||
&END SCF | &END SCF | ||
- | One can increase the SCF iteration | + | One can increase the SCF iterations |
&XC | &XC | ||
& | & |
howto/gemc.txt · Last modified: 2024/01/03 13:07 by oschuett