WFULLxxxx.tmp: Difference between revisions
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These files store the full screened exchange, needed for BSE calculations. The 'xxxx' in the name corresponds to integer values labeling the k-point index. During the BSE calculations, VASP will first try to read the {{TAG|WFULLxxxx.tmp}} files and then, if these are missing, the {{TAG|Wxxxx.tmp}} files. For small isotropic (jellium like) bulk systems, results with the {{TAG|Wxxxx.tmp}} might be similar to the results obtained using the {{TAG|WFULLxxxx.tmp}} files. However, for molecules and atoms as well as surfaces it is strictly required to use the full screened Coulomb kernel. | These files store the full screened exchange <math>W</math>, needed for BSE calculations. The ''xxxx'' in the name corresponds to integer values labeling the k-point index. During the BSE calculations, VASP will first try to read the {{TAG|WFULLxxxx.tmp}} files and then, if these are missing, the {{TAG|Wxxxx.tmp}} files. For small isotropic (jellium like) bulk systems, results with the {{TAG|Wxxxx.tmp}} might be similar to the results obtained using the {{TAG|WFULLxxxx.tmp}} files. However, for molecules and atoms as well as surfaces it is strictly required to use the full screened Coulomb kernel. | ||
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Revision as of 08:46, 25 April 2018
These files store the full screened exchange , needed for BSE calculations. The xxxx in the name corresponds to integer values labeling the k-point index. During the BSE calculations, VASP will first try to read the WFULLxxxx.tmp files and then, if these are missing, the Wxxxx.tmp files. For small isotropic (jellium like) bulk systems, results with the Wxxxx.tmp might be similar to the results obtained using the WFULLxxxx.tmp files. However, for molecules and atoms as well as surfaces it is strictly required to use the full screened Coulomb kernel.