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exercises:2018_ethz_mmm:ethanol_2018

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exercises:2018_ethz_mmm:ethanol_2018 [2018/03/23 15:18]
dpasserone
exercises:2018_ethz_mmm:ethanol_2018 [2018/03/23 16:08]
dpasserone
Line 55: Line 55:
            
       &KIND O                                      ! potential and basis for O        &KIND O                                      ! potential and basis for O 
-         ​BASIS_SET ​+         ​BASIS_SET ​_MYBASIS_
          ​POTENTIAL ALL          ​POTENTIAL ALL
          &​POTENTIAL          &​POTENTIAL
Line 116: Line 116:
 For example, ​ For example, ​
 <​code>​ <​code>​
-m_replace _MYBASIS_ '​6-31G*'​ < h2o_template.inp > h2o_BASIS1.out+m_replace _MYBASIS_ '​6-31G*'​ < h2o_template.inp > h2o_BASIS1.inp
 </​code>​ </​code>​
 (note: **use the quote, because the star is a bash special character!!!**) (note: **use the quote, because the star is a bash special character!!!**)
 The command to launch the job is The command to launch the job is
-<note important>​ cp2k.ssmp -i myinput.inp > myoutput.inp </​note>​+<note important>​ cp2k.ssmp -i h2o_BASIS1.inp > h2o_BASIS1.out </​note>​
 In the ''​*.out''​ files you can look for the final energies by the following command: In the ''​*.out''​ files you can look for the final energies by the following command:
 <note important>>​ grep '​ENERGY|'​ myoutput.out </​note>​. <note important>>​ grep '​ENERGY|'​ myoutput.out </​note>​.
exercises/2018_ethz_mmm/ethanol_2018.txt ยท Last modified: 2018/03/23 16:08 by dpasserone