CP2K Open Source Molecular Dynamics

User Tools

Site Tools

Trace:
exercises:2016_summer_school:geometry_and_cell_optimization

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revisionPrevious revision
Next revision		Previous revision
exercises:2016_summer_school:geometry_and_cell_optimization [2016/08/22 21:20] – ibethuneexercises:2016_summer_school:geometry_and_cell_optimization [2020/08/21 10:15] (current) – external edit 127.0.0.1
Line 21: Line 21:
  
 where the template input ''template.inp'' is this geometry optimization using the classical forcefield FIST module of CP2K. 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'' which can be found in ''cp2k/tests/Fist/sample_pdb/NaCl.pdb'' 
  
 <code> <code>
Line 93: Line 91:
 &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>
  
Line 218: Line 232:
 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.1471900847.txt.gz · Last modified: 2020/08/21 10:15 (external edit)