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The discontinue output data of "filename.tden.cube"? Date: 2008/06/06 19:01 Name: Fuh Huei-Ru   <r95222073@ntu.edu.tw> Dear Prof.Ozaki, I am calculating the total charge density and Electric field charge density difference. When I change the value of “Atoms.UnitVectors” parameter, the “filename.tden.cube” output data would represent periodic discontinue like the following example. May I ask how to set the value of “Atoms.UnitVectors” parameter that could let the “filename.tden.cube” output data continued represented? Thanks a lot! Fuh Huei-Ru, The Physics Department of National Taiwan University, Taiwan 106 Here are the discontinued “filename.tden.cube” output data. -1.221E-07 -1.222E-07 -1.223E-07 -1.224E-07 -1.225E-07 -1.226E-07 -1.227E-07 -1.229E-07 -1.229E-07 -1.230E-07 -1.231E-07 -1.232E-07 -1.233E-07 -1.234E-07 -1.234E-07 -1.235E-07 -1.236E-07 -1.236E-07 -1.237E-07 -1.237E-07 -1.237E-07 -1.238E-07 -1.238E-07 -1.238E-07 -1.238E-07 -1.238E-07 -1.237E-07 -1.237E-07 -1.237E-07 -1.237E-07 -1.236E-07 -1.236E-07 -1.236E-07 -1.235E-07 -1.235E-07 -1.234E-07 -1.234E-07 -1.233E-07 -1.233E-07 -1.232E-07 -1.231E-07 -1.230E-07 -1.229E-07 -1.228E-07 -1.228E-07 -1.227E-07 -1.226E-07 -1.224E-07 -1.223E-07 -1.222E-07 -1.221E-07 -1.220E-07 -1.219E-07 -1.217E-07 -1.216E-07 -1.215E-07 -1.213E-07 -1.212E-07 -1.211E-07 -1.209E-07 -1.208E-07 -1.207E-07 -1.205E-07 -1.204E-07 -1.203E-07 -1.201E-07 -1.200E-07 -1.199E-07 -1.197E-07 -1.196E-07 -1.195E-07 -1.194E-07 -1.192E-07 -1.191E-07 -1.190E-07 -1.189E-07 -1.188E-07 -1.187E-07 -1.186E-07 -1.185E-07 -1.184E-07 -1.183E-07 -1.182E-07 -1.182E-07 -1.181E-07 -1.180E-07 -1.180E-07 -1.179E-07 -1.178E-07 -1.178E-07 -1.178E-07 -1.177E-07 -1.177E-07 -1.177E-07 -1.177E-07 -1.177E-07 -1.177E-07 -1.177E-07 -1.177E-07 -1.177E-07 -1.177E-07 -1.177E-07 -1.178E-07 -1.178E-07 -1.179E-07 -1.179E-07 -1.180E-07 -1.180E-07 -1.181E-07 -1.182E-07 -1.183E-07 -1.183E-07 -1.184E-07 -1.185E-07 -1.186E-07 -1.187E-07 -1.188E-07 -1.189E-07 -1.190E-07 -1.192E-07 -1.193E-07 -1.194E-07 -1.195E-07 -1.197E-07 -1.198E-07 -1.199E-07 -1.200E-07 -1.202E-07 -1.203E-07 -1.205E-07 -1.206E-07 -1.207E-07 -1.209E-07 -1.210E-07 -1.211E-07 -1.213E-07 -1.214E-07 -1.215E-07 -1.216E-07 -1.218E-07 -1.219E-07 -1.220E-07 -1.221E-07 -1.223E-07 -1.224E-07 -1.225E-07 -1.226E-07 -1.227E-07 -1.228E-07 -1.229E-07 -1.230E-07 -1.231E-07 -1.231E-07 -1.232E-07 -1.233E-07 -1.233E-07 -1.234E-07 -1.235E-07 -1.235E-07 -1.236E-07 -1.236E-07 -1.236E-07 -1.236E-07 -1.237E-07 -1.237E-07 -1.237E-07 -1.235E-07 -1.235E-07 -1.235E-07 -1.235E-07 -1.234E-07 -1.234E-07 -1.234E-07 -1.233E-07 -1.233E-07 -1.232E-07 -1.232E-07 -1.231E-07 -1.231E-07 -1.230E-07 -1.229E-07 -1.228E-07 -1.227E-07 -1.226E-07 -1.226E-07 -1.225E-07 -1.223E-07 -1.222E-07 -1.221E-07 -1.220E-07 -1.219E-07 -1.218E-07 -1.217E-07 -1.215E-07 -1.214E-07 -1.213E-07 -1.211E-07 -1.210E-07 -1.209E-07 -1.207E-07 -1.206E-07 -1.205E-07 -1.203E-07 -1.202E-07 -1.201E-07 -1.199E-07 -1.198E-07 -1.197E-07 -1.195E-07 -1.194E-07 -1.193E-07 -1.191E-07 -1.190E-07 -1.189E-07 -1.188E-07 -1.187E-07 -1.186E-07 -1.185E-07 -1.184E-07 -1.183E-07 -1.182E-07 -1.181E-07 -1.180E-07 -1.179E-07 -1.178E-07 -1.178E-07

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Re: The discontinue output data of "filename.tden.cube"? ( No.1 ) Date: 2008/06/11 11:38 Name: T.Ozaki Hi, Though I do not fully understand what you did, I would like to reply you. In principle, OpenMX tries to locate the discontinuous point in the applied electric field by the sawtooth on the vacuum region in your system when the atomic coordinates are given by cartesian coordinates instead of fractional ones. In this case, OpenMX locates the center of the unit cell on the center of system, and the the discontinuous point in the applied electric field by the sawtooth can be found in the edge of the unit cell. However, if the atomic coordinates are given by fractional coordinates, the cartesian coordinates of atom are calculated with (0,0,0) as the origin. This means that atoms can be located near the edge of the unit cell. For both the cases, specifications by cartesian and fractional coordinates, the the discontinuous point in the applied electric field by the sawtooth can be found in the edge of the unit cell. So, in the latter, you may find the discontinuous charge distribution. Best regards, TO

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