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Copy file name to clipboardExpand all lines: TS_02/run.ipynb
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"4. All the commands required for this example can be executed like this:\n",
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"\n",
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" ```\n",
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"transiesta RUN_ELEC.fdf > ELEC.out\n",
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"siesta --electrode RUN_ELEC.fdf > ELEC.out\n",
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" cd TS_0\n",
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" cp ../C.psf .\n",
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"transiesta ../RUN.fdf > TS.out\n",
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"siesta ../RUN.fdf > TS.out\n",
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" # Check that the charge is converged etc.\n",
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" cp siesta.TSDE ../TS_0.5/\n",
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" cd ../TS_0.5\n",
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" cp ../C.psf .\n",
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"transiesta -V 0.5:eV ../RUN.fdf > TS.out\n",
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"siesta -V 0.5:eV ../RUN.fdf > TS.out\n",
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" # Check that it has converged...\n",
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" cp siesta.TSDE ../TS_1.0/\n",
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" cd ../TS_1.0\n",
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" cp ../C.psf .\n",
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"transiesta -V 1:eV ../RUN.fdf > TS.out\n",
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"siesta -V 1:eV ../RUN.fdf > TS.out\n",
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" # Check that it has converged...\n",
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" ```\n",
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" After every calculation go through the output to ensure everything is well behaved. Note that the output of a bias calculation is different from a non-bias calculation, they are more detailed.\n",
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