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• 11:16, 17 February 2025 Hampel talk contribs created page Vaspgamma.h5 (Created page with "The {{FILE|vaspgamma.h5}} file is an input file used when {{TAG|ICHARG}}=5 is set. It is read by VASP during an electronic minimization to incorporate additional occupation changes per k-point and orbital before calculating a new charge density. The file is only read when VASP is compiled with HDF5 support enabled and the {{FILE|GAMMA}} is not present. {{Available|6.5.0}} ---- {{NB|mind|When reading and writing from and to hdf5 archive...")
• 13:42, 16 October 2024 Hampel talk contribs created page Construction:Vasp.lock (Created page with "The {{FILE|vasp.lock}} file is only used in combination with the {{TAG|ICHARG}}=5 flag. In each SCF step before constructing the new charge density VASP checks if the {{FILE|vasp.lock}} file is present, and if not waits before continuing. The file is empty, and its content is not considered in any way by VASP. == Related tags and articles == {{TAG|ICHARG}}, {{FILE:GAMMA}}")
• 07:47, 16 October 2024 Hampel talk contribs created page Construction:GAMMA (Created page with "The {{FILE|GAMMA}} file is an input file used with the {{TAG|ICHARG}}=5 tag. It's employed during electronic minimization to add occupations per k-point and orbital before calculating a new charge density. The file's format is structured as follows: 567 -1 ! Number of k-points, default number of bands 1 81 92 -0.88697620213424 -0.00000000000110 0.00952263319978 -0.00013538025816 -0.00003023919061 0.00036153047962 … 0.00952263319978 0.00013538025...")