[CP2K-user] GGA based surface science

[Travis]

Hi,

See previous answer 
here, https://groups.google.com/g/cp2k/c/SEHqRmKaD6o/m/CbdhEbk9AAAJ

-T

On Wednesday, October 14, 2020 at 1:09:57 PM UTC-4 sum... at gmail.com 
wrote:

> Hii,
>
> I just started cp2k calculation with GGA based surface science. Here i am 
> not able to launch cubecruncher. I am getting following error:
>
> User at DESKTOP-RGFVIHK /cp2k-7.1/tools/cubecruncher
> $ make
> gfortran-mp-5 -O2  -o cubecruncher.x utils.f90 periodic_table.f90 
> cubecruncher.f90
> make: gfortran-mp-5: No such file or directory
> make: *** [Makefile:30: cubecruncher.x] Error 127
>
> Please help me.
>
> Thanks
>
>
> On Monday, May 6, 2019 at 9:41:24 AM UTC+5:30 upc... at gmail.com wrote:
>
>> Dear CP2K user, 
>>
>> I have found that this issue is just caused by my mistake that use the 
>> wrong way to visualize, and now I have reproduce this example.
>>
>> Thanks a lot.
>>
>> Best
>> Timmy
>>
>> 在 2019年5月5日星期日 UTC+8上午11:24:52，upc... at gmail.com写道：
>>
>>> Dear community,
>>>
>>> I am going to reproduce the exercise of GGA based surface science (
>>> https://www.cp2k.org/exercises:2016_summer_school:gga). 
>>>
>>> I followed the instructions provided by the manual, and no error 
>>> happened.
>>>
>>> However, when I use VMD to visualize the final electron density 
>>> difference (see below), which is not similar to the benchmark. My results 
>>> files are uploaded as attached.
>>>
>>> [image: e.JPG]
>>>
>>>
>>> Can anyone give me help to reproduce the exercise? Any help would be 
>>> highly appreciated. :-)
>>>
>>> Many thanks,
>>>
>>> Timmy JIN
>>>
>>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20201014/60db3321/attachment.htm>