Hello everyone I want to use '66 Automatic determination of the cell size'. I deleted ’<Atoms.UnitVectors’ to ’Atoms.UnitVectors>’. But I have the output file as follows:
******************************************************* Welcome to OpenMX Ver. 3.9 Copyright (C), 2002-2019, T. Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* *******************************************************
You have to give a unit cell for the band calc.****************************************************
Please help me to fix this problem?
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Re: How to use?؛Automatic determination of the cell size؛( No.1 )
Date: 2025/02/02 11:09
Name: T. Ozaki
Hi,
For an isolated system with setting of "scf.EigenvalueSolver=cluster", OpenMX will be able to find a proper unit cell. For bulks with setting of "scf.EigenvalueSolver=band", users are requested to provide a proper unit cell.
Regards,
TO
Re: How to use?؛Automatic determination of the cell size؛( No.2 )
How to use?؛Automatic determination of the cell size؛
Re: How to use?؛Automatic determination of the cell size؛