Wxxxx.tmp: Difference between revisions
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These files store only the diagonal elements of the screened screened exchange <math>W</math> needed for BSE calculations and are therefore fairly small compared to the {TAG|WFULLxxxx.tmp}} files which store the full matrix. 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 <math>W</math>. | These files store only the diagonal elements of the screened screened exchange <math>W</math> needed for BSE calculations and are therefore fairly small compared to the {{TAG|WFULLxxxx.tmp}} files which store the full matrix. 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 <math>W</math>. | ||
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Revision as of 08:46, 25 April 2018
These files store only the diagonal elements of the screened screened exchange needed for BSE calculations and are therefore fairly small compared to the WFULLxxxx.tmp files which store the full matrix. 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 .