howto:geometry_optimisation
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| Both sides previous revisionPrevious revisionNext revision | Previous revisionNext revisionBoth sides next revision | ||
| geometry_optimisation [2014/02/03 11:24] – remove spaces in code text oschuett | howto:geometry_optimisation [2014/02/09 14:59] – geometry_optimisation renamed to howto:geometry_optimisation oschuett | ||
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| Line 101: | Line 101: | ||
| &END CONSTRAINT | &END CONSTRAINT | ||
| &END MOTION | &END MOTION | ||
| - | </ | + | </ |
| The reader should already be familiar with the [[http:// | The reader should already be familiar with the [[http:// | ||
| Line 109: | Line 109: | ||
| <code cp2k> | <code cp2k> | ||
| RUN_TYPE GEO_OPT | RUN_TYPE GEO_OPT | ||
| - | </ | + | </ |
| In this example, we note that we have chosen diagonalisation of the | In this example, we note that we have chosen diagonalisation of the | ||
| Line 136: | Line 136: | ||
| &END CG | &END CG | ||
| &END GEO_OPT | &END GEO_OPT | ||
| - | </ | + | </ |
| The [[http:// | The [[http:// | ||
| Line 167: | Line 167: | ||
| &END FIXED_ATOMS | &END FIXED_ATOMS | ||
| &END CONSTRAINT | &END CONSTRAINT | ||
| - | </ | + | </ |
| We can add constraints to atomic movements by using the [[http:// | We can add constraints to atomic movements by using the [[http:// | ||
| Line 179: | Line 179: | ||
| <code cp2k> | <code cp2k> | ||
| LIST 1 2 3 ... N | LIST 1 2 3 ... N | ||
| - | </ | + | </ |
| The numbers to the right of '' | The numbers to the right of '' | ||
| Line 193: | Line 193: | ||
| < | < | ||
| cp2k.sopt -o H2O.out H2O.inp & | cp2k.sopt -o H2O.out H2O.inp & | ||
| - | </ | + | </ |
| After the job has finished, you should obtain the following files: | After the job has finished, you should obtain the following files: | ||
| Line 215: | Line 215: | ||
| < | < | ||
| cp2k.sopt -o H2O.out H2O-1.restart & | cp2k.sopt -o H2O.out H2O-1.restart & | ||
| - | </ | + | </ |
| You can of course also use '' | You can of course also use '' | ||
| Line 251: | Line 251: | ||
| Conv. for gradients | Conv. for gradients | ||
| --------------------------------------------------- | --------------------------------------------------- | ||
| - | </ | + | </ |
| The above output segment states that at the end of geometry | The above output segment states that at the end of geometry | ||
| Line 284: | Line 284: | ||
| Conv. in RMS gradients | Conv. in RMS gradients | ||
| --------------------------------------------------- | --------------------------------------------------- | ||
| - | </ | + | </ |
| which clearly shows all criteria have been satisfied. | which clearly shows all criteria have been satisfied. | ||
| Line 342: | Line 342: | ||
| ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): | ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): | ||
| - | </ | + | </ |
howto/geometry_optimisation.txt · Last modified: 2024/01/15 09:23 by oschuett