Silicon

{"type":"doc","content":[{"type":"paragraph","content":[{"text":"Description","type":"text","marks":[{"type":"strong"}]}]},{"type":"paragraph","content":[{"text":"The exciting code is an open-source, all-electron full-potential code for first-principles electronic-structure calculations based on the LAPW+lo method. It is widely used for its high precision in solving the Kohn-Sham equations of Density Functional Theory (DFT). ","type":"text"}]},{"type":"paragraph","content":[{"text":"More information","type":"text","marks":[{"type":"strong"}]}]},{"type":"paragraph","content":[{"text":"- Homepage: ","type":"text"},{"text":"https://exciting-code.org","type":"text","marks":[{"type":"link","attrs":{"href":"https://exciting-code.org"}}]},{"text":" ","type":"text"}]},{"type":"heading","attrs":{"level":3},"content":[{"text":"Available Versions of exciting","type":"text"}]},{"type":"table","attrs":{"layout":"default"},"content":[{"type":"tableRow","content":[{"type":"tableHeader","attrs":{"colspan":1,"rowspan":1,"colwidth":[226.67]},"content":[{"type":"paragraph","content":[{"text":"Version","type":"text","marks":[{"type":"strong"}]}]}]},{"type":"tableHeader","attrs":{"colspan":1,"rowspan":1,"colwidth":[226.67]},"content":[{"type":"paragraph","content":[{"text":"Module","type":"text","marks":[{"type":"strong"}]}]}]},{"type":"tableHeader","attrs":{"colspan":1,"rowspan":1,"colwidth":[226.67]},"content":[{"type":"paragraph","content":[{"text":"Available on","type":"text","marks":[{"type":"strong"}]}]}]}]},{"type":"tableRow","content":[{"type":"tableCell","attrs":{"colspan":1,"rowspan":1,"colwidth":[226.67]},"content":[{"type":"paragraph","content":[{"text":"neon-21-intel-2023b","type":"text"}]}]},{"type":"tableCell","attrs":{"colspan":1,"rowspan":1,"colwidth":[226.67]},"content":[{"type":"paragraph","content":[{"text":"phys/exciting/neon-21-intel-2023b","type":"text"}]}]},{"type":"tableCell","attrs":{"colspan":1,"rowspan":1,"colwidth":[226.67]},"content":[{"type":"paragraph","content":[{"text":"Noctua 2","type":"text"}]}]}]},{"type":"tableRow","content":[{"type":"tableCell","attrs":{"colspan":1,"rowspan":1,"colwidth":[226.67]},"content":[{"type":"paragraph","content":[{"text":"neon-21-foss-2024a","type":"text"}]}]},{"type":"tableCell","attrs":{"colspan":1,"rowspan":1,"colwidth":[226.67]},"content":[{"type":"paragraph","content":[{"text":"phys/exciting/neon-21-foss-2024a","type":"text"}]}]},{"type":"tableCell","attrs":{"colspan":1,"rowspan":1,"colwidth":[226.67]},"content":[{"type":"paragraph","content":[{"text":"Noctua 2","type":"text"}]}]}]},{"type":"tableRow","content":[{"type":"tableCell","attrs":{"colspan":1,"rowspan":1,"colwidth":[226.67]},"content":[{"type":"paragraph","content":[{"text":"neon-21-foss-2023b","type":"text"}]}]},{"type":"tableCell","attrs":{"colspan":1,"rowspan":1,"colwidth":[226.67]},"content":[{"type":"paragraph","content":[{"text":"phys/exciting/neon-21-foss-2023b","type":"text"}]}]},{"type":"tableCell","attrs":{"colspan":1,"rowspan":1,"colwidth":[226.67]},"content":[{"type":"paragraph","content":[{"text":"Noctua 2","type":"text"}]}]}]}]},{"type":"paragraph","content":[{"text":"This table is generated automatically. If you need other versions please click ","type":"text"},{"text":"pc2-support@uni-paderborn.de","type":"text","marks":[{"type":"link","attrs":{"href":"mailto:pc2-support@uni-paderborn.de?subject=SOFTWARE_INSTALLATION_REQUEST: exciting"}}]},{"text":".","type":"text"}]},{"type":"heading","attrs":{"level":3},"content":[{"text":"Usage Hints for exciting","type":"text"}]},{"type":"paragraph","content":[{"text":"If you need support in using this software or example job scripts please click ","type":"text"},{"text":"pc2-support@uni-paderborn.de","type":"text","marks":[{"type":"link","attrs":{"href":"mailto:pc2-support@uni-paderborn.de?subject=SOFTWARE_SUPPORT_REQUEST: exciting"}}]},{"text":".","type":"text"}]},{"type":"heading","attrs":{"level":3},"content":[{"text":"Job Submission on Noctua 2","type":"text"}]},{"type":"paragraph","content":[{"text":"To submit jobs for the ","type":"text"},{"text":"exciting","type":"text","marks":[{"type":"strong"}]},{"text":" code on Noctua 2, use the following SLURM job script as a template:","type":"text"}]},{"type":"codeBlock","content":[{"text":"#!/bin/bash\n#SBATCH -J \"exciting_test_cal\" # Job name\n#SBATCH -t 2:00:00 # Walltime (2 hours)\n#SBATCH -N 2 # Number of nodes\n#SBATCH --exclusive # Exclusive node access\n#SBATCH --ntasks-per-node=32 # Tasks per node\n#SBATCH --cpus-per-task=4 # CPUs per task\n\n# Load exciting module\nmodule reset\nmodule load phys/exciting/neon-21-intel-2023b\n\n# Set OpenMP environment variables\nexport OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK\nexport OMP_PLACES=cores\nexport OMP_PROC_BIND=true\n\n# Run the exciting calculation\nsrun exciting -inp input.xml > log.out\n\n# Print job completion time\necho \"Job completed at:\"\ndate","type":"text"}]},{"type":"paragraph","content":[{"text":"A typical input file for exciting (","type":"text"},{"text":"input.xml","type":"text","marks":[{"type":"code"}]},{"text":") looks like the following:","type":"text"}]},{"type":"codeBlock","content":[{"text":"\n Silicon\n \n \n 5.13 5.13 0.00\n 5.13 0.00 5.13\n 0.00 5.13 5.13\n \n \n \n \n \n \n \n \n","type":"text"}]},{"type":"heading","attrs":{"level":3},"content":[{"text":"Further Information","type":"text"}]},{"type":"bulletList","content":[{"type":"listItem","content":[{"type":"paragraph","content":[{"text":"the official website of exciting: ","type":"text"},{"text":"https://exciting-code.org","type":"text","marks":[{"type":"link","attrs":{"href":"https://exciting-code.org"}}]}]}]}]}],"version":1}

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