howto:geometry_optimisation
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geometry_optimisation [2014/02/03 11:24] – remove spaces in code text oschuett | howto:geometry_optimisation [2014/02/09 15:14] – oschuett | ||
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- | ====== | + | ====== |
+ | ===== Introduction ===== | ||
This tutorial is designed to illustrate how to relax the structure | This tutorial is designed to illustrate how to relax the structure | ||
of a system (without changing the cell dimensions) using '' | of a system (without changing the cell dimensions) using '' | ||
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tutorial [[converging_cutoff|Converging the CUTOFF and REL_CUTOFF]]). | tutorial [[converging_cutoff|Converging the CUTOFF and REL_CUTOFF]]). | ||
- | ====== Input Files ====== | ||
+ | ===== Input Files ===== | ||
The input file for a geometry calculation is shown below: | The input file for a geometry calculation is shown below: | ||
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&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:// | ||
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<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 | ||
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&END CG | &END CG | ||
&END GEO_OPT | &END GEO_OPT | ||
- | </ | + | </ |
The [[http:// | The [[http:// | ||
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&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:// | ||
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<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 '' | ||
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so that the water molecule will not move around while its structure | so that the water molecule will not move around while its structure | ||
is being relaxed. | is being relaxed. | ||
- | ====== Results ====== | ||
+ | |||
+ | ===== Results ===== | ||
The example is run using the serial version of the '' | The example is run using the serial version of the '' | ||
< | < | ||
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: | ||
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< | < | ||
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 '' | ||
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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 | ||
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Conv. in RMS gradients | Conv. in RMS gradients | ||
--------------------------------------------------- | --------------------------------------------------- | ||
- | </ | + | </ |
which clearly shows all criteria have been satisfied. | which clearly shows all criteria have been satisfied. | ||
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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