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Memory issue while XPS calculation Date: 2023/09/05 11:49 Name: Cho Dear Openmx developers/users, Error occurs when doing XPS sample calculation with Si-4-SOI.dat The details are as following Memory: truncation: iResidualDM                            0.00 MBytes Memory: truncation: iHNL                                  243.60 MBytes Memory: truncation: iHNL0                                243.60 MBytes Memory: truncation: DS_VNA                              -4216.53 MBytes Memory: truncation: HVNA                                  81.20 MBytes Memory: truncation: HVNA2                                324.80 MBytes Memory: truncation: HVNA3                                324.80 MBytes Memory: truncation: Density_Grid                          981.37 MBytes Memory: truncation: Vxc_Grid                              981.37 MBytes Memory: truncation: RefVxc_Grid                          245.34 MBytes Memory: truncation: Vpot_Grid                            981.37 MBytes Memory: truncation: dVHart_Grid                          245.34 MBytes Memory: truncation: Vpot_Grid_B                          421.88 MBytes Memory: truncation: Density_Grid_B                        421.88 MBytes Memory: truncation: ADensity_Grid_B                      105.47 MBytes Memory: truncation: PCCDensity_Grid_B                    210.94 MBytes Memory: truncation: dVHart_Grid_B                        105.47 MBytes Memory: truncation: RefVxc_Grid_B                        105.47 MBytes Memory: truncation: Vxc_Grid_B                            421.88 MBytes Memory: truncation: Density_Grid_D                        443.32 MBytes Memory: truncation: Vxc_Grid_D                            443.32 MBytes Memory: truncation: PCCDensity_Grid_D                    221.66 MBytes Memory: truncation: Orbs_Grid                          -5499.32 MBytes Memory: truncation: COrbs_Grid                              0.00 MBytes Memory: truncation: Orbs_Grid_FNAN                          0.24 MBytes In above, DS_VNA and Orbs_Grid are negative value. Do you have any comments on this issue? Regards Cho

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Re: Memory issue while XPS calculation ( No.1 ) Date: 2023/09/07 16:11 Name: T. Ozaki Hi, Thank you for your report. However, the your problem in performing the XPS calculation might be another issue which might be related to memory shortage. The memory shortage is not relevant to the report of memory usage. Regards, TO

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