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exercises:2018_uzh_cmest:electronic_structure_dft

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exercises:2018_uzh_cmest:electronic_structure_dft [2018/09/17 12:52]
127.0.0.1 external edit
exercises:2018_uzh_cmest:electronic_structure_dft [2018/10/05 11:57]
abussy [1. Step: Running a DFT calculation]
Line 78: Line 78:
 In the ''&​KIND''​ section then one has only to specify an identifier for an entry in the respective file. In the ''&​KIND''​ section then one has only to specify an identifier for an entry in the respective file.
  
-The files are located in ''​$CP2K_DATA_DIR''​. Change to this directory and take a look at the file:+The files are located in ''​/​sw-ng/​spack/​generic/​linux-opensuse_leap15-x86_64/​gcc-7.3.1/​cp2k-5.1-4x5uuqdeu457ml2zd7etl4oezgva5kar/​share/​data/​''​. Change to this directory and take a look at the file:
  
 <​code>​ <​code>​
-$ cd $CP2K_DATA_DIR+$ cd /​sw-ng/​spack/​generic/​linux-opensuse_leap15-x86_64/​gcc-7.3.1/​cp2k-5.1-4x5uuqdeu457ml2zd7etl4oezgva5kar/​share/​data/​
 $ less BASIS_SET $ less BASIS_SET
 $ less POTENTIAL $ less POTENTIAL
exercises/2018_uzh_cmest/electronic_structure_dft.txt ยท Last modified: 2018/10/05 11:58 by abussy