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Copy file name to clipboardExpand all lines: CoQui/01_dft_to_coqui_converter.ipynb
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" <img src=\"./images/coqui_dft_converter.png\" alt=\"Workflow of input preparation for CoQuí\" width=\"60%\"> \n",
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"</figure>\n",
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"\n",
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"Here we show how to convert the Quantum ESPRESSO (QE) outputs into a format recognized by CoQuí using the customized converter **`pw2coqui.x`** which is shipped with QE. \n",
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"Here we show how to convert the Quantum ESPRESSO (QE) outputs into a format recognized by CoQuí using the [customized converter **`pw2coqui.x`**](https://github.com/AbInitioQHub/coqui/tree/examples/qe_converter). \n",
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"\n",
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"### ↔️ Running the QE converter \n",
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"Starting from a finished QE scf/nscf run, execute the converter: \n",
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"Together, these two pieces form the **complete CoQuí input**.\n",
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"\n",
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"> ⚠️ **Important** \n",
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"> Do **not** delete or move the {prefix}.save/ tree after conversion. CoQuí needs both the lightweight .coqui.h5 metadata file and the heavy orbital data in {prefix}.save/. Removing either will break subsequent steps."
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"> Do **not** delete or move the {prefix}.save/ tree after conversion. CoQuí needs both the lightweight .coqui.h5 metadata file and the heavy orbital data in {prefix}.save/. Removing either will break subsequent steps. \n",
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"> ⏱️ **Note:** Due to the interest of time, we will **not** run the QE converter in the following tutorials. A pre-generated `.h5` file will be provided instead."
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