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Hartree potential is different to ESP, it only corresponds to the electrostatic potential due to electron density. In contrast, in the definiton of ESP, the nuclear charge contribution is also taken into account.
So you think I should use the Total electrostatic potential, which also include the XC part ? Because vasp already include the ionic+Hartree in the output file.
I updated Multiwfn today, this version is able to normally perform quantitative molecular surface analysis based on your cube file, the resulting map is shown below
Thank you very much for your reply. I am sure there is no problem of charge and potential. CHG.cube is the charge density and POT.cube is the Local Hartree potential from LOCPOT output file. I think the abnormal may comes from the mismatch of VASP and Multiwfn. I will check more carefully.
Thank you again for your suggestion and patience
Dear Lu
I followed your suggestion and check each item for installing multiwfn and it remained the same.
So, I find a new computer with win10 and tried the multiwfn_3.7_dev. And the program collapsed at
0 // Start calculation
ESP.cub // The cube file recording ESP
I do not know what the problem. Can you check what happens?
Did you use the Linux version? I tried the Linux version on my server because my laptop is not strong enough.
Here is the output information
Differential element: 0.0021970507 Bohr^3
Summing up positive value in grid file: 1141005.3814225656
After multiplied by differential element: 2506.8466724032
Summing up negative value in grid file: -1141005.3785599838
After multiplied by differential element: -2506.8466661140
Summing up all value in grid file: 0.0028625818
After multiplied by differential element: 0.0000062892
Loaded POT.cube successfully!
^Cforrtl: error (69): process interrupted (SIGINT)
Image PC Routine Line Source
Multiwfn 0000000001AF4D64 Unknown Unknown Unknown
libpthread-2.17.s 00002B10BA0C05F0 Unknown Unknown Unknown
libc-2.17.so 00002B10BA3C0BED __poll Unknown Unknown
libxcb.so.1.1.0 00002B10BBBB305A Unknown Unknown Unknown
libxcb.so.1.1.0 00002B10BBBB0E43 xcb_connect_to_fd Unknown Unknown
libxcb.so.1.1.0 00002B10BBBB4A73 xcb_connect_to_di Unknown Unknown
libX11.so.6.3.0 00002B10B9826F0A _XConnectXCB Unknown Unknown
libX11.so.6.3.0 00002B10B9817D92 XOpenDisplay Unknown Unknown
Multiwfn 0000000000B81EAC Unknown Unknown Unknown
Multiwfn 0000000000B9F634 Unknown Unknown Unknown
Multiwfn 00000000007934FB Unknown Unknown Unknown
Multiwfn 0000000000430922 Unknown Unknown Unknown
libc-2.17.so 00002B10BA2EF505 __libc_start_main Unknown Unknown
Multiwfn 0000000000430829 Unknown Unknown Unknown
Dear Sobereva
Thank for your reply and suggestions.
I tried as your suggestion with Multiwfn 3.7, But it remained the same. Here are the files of CHG.cube and POT.cube
https://pan.baidu.com/s/1QgmZluAKMfeg2vD1duVzWg ysdk
Hi
I also tried this method by generation charge density and potential cube file from VASP calculation by files format conversion. And when I followed your suggestion and Multiwfn just stopped at: Loaded CHG.cube successfully! I used the Multiwfn version 3.6 and The cell in my calculation is cubic cell. I also checked the CHG.cube and POT.cube by Vesta and they all show normally. I do not know what happens and can you give me some tips?
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