[CP2K-user] How to obtain a denser grid mesh for electron density cube file?

[Kaixuan Chen]

Hi Marcella,

Thank you very much, your suggestion is very helpful. It works perfectly.

Best,
Kai

在2021年3月10日星期三 UTC-8 下午1:05:22<Marcella Iannuzzi> 写道：

> Dear Kai, 
>
> The density of the grid mesh is determined by the PW cutoff. 
> You can rerun the E_DENSITY_CUBE calculation by restarting from the old 
> wavefunction restart file, but setting a larger PW cutoff. 
> The calculation should almost immediately converge and print out a cube 
> file with a denser mesh.
>
> Best,
> Marcella
>
> On Wednesday, March 10, 2021 at 9:59:10 PM UTC+1 ka... at gmail.com wrote:
>
>>
>> Dear All,
>>
>> I am using CP2K to produce electron density cube file based on the 
>> setting of (CP2K_INPUT 
>> <https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT.html> / FORCE_EVAL 
>> <https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL.html> / 
>> DFT 
>> <https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT.html> 
>> / PRINT 
>> <https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html> 
>> / E_DENSITY_CUBE 
>> <https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/E_DENSITY_CUBE.html>
>> ). 
>> I have already set the STRIDE 
>> <https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/E_DENSITY_CUBE.html#list_STRIDE> 
>> to 1, but still the grid mesh is too coarse. Is there any other parameter 
>> that could be used to obtain a denser grid mesh of electron density?
>> Thank you for any suggestions.
>>
>> Best,
>> Kai
>>
>
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