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exercises:2016_summer_school:geometry_and_cell_optimization [2016/08/22 21:29]
ibethune
exercises:2016_summer_school:geometry_and_cell_optimization [2016/08/23 19:18]
ibethune
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 </​code>​ </​code>​
  
-where the template input ''​template.inp''​ is this geometry optimization using the classical forcefield FIST module of CP2K.  You will also need to initial geometry file ''​NaCl.pdb''​.+where the template input ''​template.inp''​ is this geometry optimization using the classical forcefield FIST module of CP2K.
  
 <​code>​ <​code>​
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 &END MOTION &END MOTION
  
 +</​code>​
 +
 +You will also need to initial geometry file ''​NaCl.pdb'':​
 +<​code>​
 +REMARK ​  4 NaCl COMPLIES WITH FORMAT V. 2.0 
 +CRYST1 ​   5.620    5.620    5.620  90.00  90.00  90.00 P 1         
 +HETATM ​   1 Na   ​NMO ​    ​0 ​      ​0.000 ​  ​0.000 ​  ​0.000 ​ 1.00  0.00      NMO Na
 +HETATM ​   2 Cl   ​CMO ​    ​0 ​      ​2.810 ​  ​2.810 ​  ​2.810 ​ 1.00  0.00      CMO Cl
 +HETATM ​   3 Na   ​NMO ​    ​0 ​      ​0.000 ​  ​2.810 ​  ​2.810 ​ 1.00  0.00      NMO Na
 +HETATM ​   4 Cl   ​CMO ​    ​0 ​      ​2.810 ​  ​0.000 ​  ​0.000 ​ 1.00  0.00      CMO Cl
 +HETATM ​   5 Na   ​NMO ​    ​0 ​      ​2.810 ​  ​0.000 ​  ​2.810 ​ 1.00  0.00      NMO Na
 +HETATM ​   6 Cl   ​CMO ​    ​0 ​      ​0.000 ​  ​2.810 ​  ​0.000 ​ 1.00  0.00      CMO Cl
 +HETATM ​   7 Na   ​NMO ​    ​0 ​      ​2.810 ​  ​2.810 ​  ​0.000 ​ 1.00  0.00      NMO Na
 +HETATM ​   8 Cl   ​CMO ​    ​0 ​      ​0.000 ​  ​0.000 ​  ​2.810 ​ 1.00  0.00      CMO Cl
 +TER       ​9 ​     UNK     ​0 ​
 +END
 </​code>​ </​code>​
  
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 Copy the input template to a new file and change the ''​RUN_TYPE''​ to ''​CELL_OPT''​. You'll also need to ask the code to calculate the stress tensor (in ''​FORCE_EVAL''​ section) ''​ANALYTICAL''​ly! Also define the ''​CUTOFF''​ and ''​SCALING_FACTOR''​. Start the cell optimization from small cells (''​SCALING_FACTOR 0.85''​) or large cells (''​SCALING_FACTOR 1.10''​) - do you get the same results? ​ Copy the input template to a new file and change the ''​RUN_TYPE''​ to ''​CELL_OPT''​. You'll also need to ask the code to calculate the stress tensor (in ''​FORCE_EVAL''​ section) ''​ANALYTICAL''​ly! Also define the ''​CUTOFF''​ and ''​SCALING_FACTOR''​. Start the cell optimization from small cells (''​SCALING_FACTOR 0.85''​) or large cells (''​SCALING_FACTOR 1.10''​) - do you get the same results? ​
  
-If you have access a machine with several cores (16 or so ideally) ​check whether increasing the supercell size (''​NREP''​ variable) affects the results.+If you are running on ARCHER, use some larger parallel jobs to check whether increasing the supercell size (''​NREP''​ variable) affects the results.
exercises/2016_summer_school/geometry_and_cell_optimization.txt ยท Last modified: 2016/08/23 19:18 by ibethune