[CP2K-user] GGA based surface science

sum...@gmail.com sumitag... at gmail.com
Wed Oct 14 17:09:57 UTC 2020


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 
make: gfortran-mp-5: No such file or directory
make: *** [Makefile:30: cubecruncher.x] Error 127

Please help me.


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
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