howto:geometry_optimisation
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| geometry_optimisation [2014/02/03 11:24] – remove spaces in code text oschuett | howto:geometry_optimisation [2022/12/21 13:28] – 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 ====== | + | DIIS (direct inversion in the iterative subspace or direct inversion of the iterative subspace), also known as Pulay mixing, is an extrapolation technique. DIIS was developed by Peter Pulay in the field of computational quantum chemistry with the intent to accelerate and stabilize the convergence of the Hartree–Fock self-consistent field method. |
| + | |||
| + | Note that the '' | ||
| + | |||
| + | ===== 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:// | ||
| Line 109: | Line 114: | ||
| <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 141: | ||
| &END CG | &END CG | ||
| &END GEO_OPT | &END GEO_OPT | ||
| - | </ | + | </ |
| The [[http:// | The [[http:// | ||
| Line 167: | Line 172: | ||
| &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 | ||
| Line 284: | Line 290: | ||
| 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 348: | ||
| 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