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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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