howto:gemc
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howto:gemc [2015/07/14 20:43] – [Sample of input files] 130.18.126.132 | howto:gemc [2015/07/14 20:50] – [Sample of input files] 130.18.126.132 | ||
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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 | ||
& | & | ||
Line 42: | Line 42: | ||
&END XC_GRID | &END XC_GRID | ||
&END XC | &END XC | ||
- | The code snippet below declares the cell and cell ref size. | + | The cell and cell ref of the box 1 in angstorms. |
&CELL | &CELL | ||
ABC 13.7151207699 13.7151207699 13.7151207699 | ABC 13.7151207699 13.7151207699 13.7151207699 | ||
Line 54: | Line 54: | ||
POTENTIAL GTH-BLYP-q1 | POTENTIAL GTH-BLYP-q1 | ||
&END KIND | &END KIND | ||
- | declares the basis set intended to be used for the simulation. | + | declares the basis set(TZV2P) |
The following code | The following code | ||
&GLOBAL | &GLOBAL | ||
Line 76: | Line 76: | ||
RESTART_FILE_NAME mc_restart_2 | RESTART_FILE_NAME mc_restart_2 | ||
- | The '' | + | The '' |
The line '' | The line '' | ||
==== Sample of output files==== | ==== Sample of output files==== |
howto/gemc.txt · Last modified: 2024/01/03 13:07 by oschuett