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Units of real space wavefunction (51)

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发表于 2024-8-20 19:50:23 | 显示全部楼层 |阅读模式
Dear Users,

What are the units for the real space wave function obtained from commands 511 and 512? I am trying to understand why the isosurface values ​​are so small. In molecular DFT values ​​around 0.02 - 0.05 might be expected to display the molecular orbital isosurface, but after reproducing the CO example given in the 2021 Computer Physics Communications paper I see that isosurface values ​​around 1e-8 for CHGCAR format and 1e-7 for .cube format give a nice picture. Further, why would the different file formats lead to different isosurface values providing the same image?
I have attached an image showing the HOMO obtained from Turbomole with an isosurface value of 0.05 and one from VASP using 551 with an isovalue of 3e-8. Please help me to understand the units used in VASP and the transformation performed by VASPKIT.

Thank you for your time.

Best,
dmpz

HOMO obtained from Turbomole molecular DFT and VASP PAW-PBC DFT

HOMO obtained from Turbomole molecular DFT and VASP PAW-PBC DFT
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