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exercises:2018_uzh_cmest:electronic_structure_dft

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exercises:2018_uzh_cmest:electronic_structure_dft [2018/10/05 11:57]
abussy [1. Step: Running a DFT calculation]
exercises:2018_uzh_cmest:electronic_structure_dft [2018/10/05 11:58]
abussy [2. Step: Selecting different functionals]
Line 135: Line 135:
  
 <code> <code>
-$ TIME=%E time cp2k.sopt -i ethene_LDA.inp -o ethene_LDA.out+$ TIME=%E time cp2k.popt -i ethene_LDA.inp -o ethene_LDA.out
 0:09.34 0:09.34
 </code> </code>
exercises/2018_uzh_cmest/electronic_structure_dft.txt ยท Last modified: 2020/08/21 10:15 (external edit)