exercises:2019_conexs_newcastle:ex3
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exercises:2019_conexs_newcastle:ex3 [2019/09/10 16:43] – [MgO] abussy | exercises:2019_conexs_newcastle:ex3 [2019/09/10 16:49] – abussy | ||
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<note important> | <note important> | ||
- | Now the input is ready, and can be run in the same way as before, just changing | + | Now the input is ready and it can be run in the same way as before, just remember to change |
- | + | ||
- | < | + | |
- | ./cp2k.sopt -i MgS_opt.inp -o MgS_opt.out & | + | |
- | </ | + | |
After the calculation is finished, open the output file '' | After the calculation is finished, open the output file '' | ||
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<note important> | <note important> | ||
- | To run this calculation | + | To run this calculation |
- | + | ||
- | < | + | |
- | ./cp2k.sopt -i MgS_xas.inp -o MgS_xas.out & | + | |
- | </ | + | |
This calculation should take longer than the geometry optimization to run. Once it is finished, check the number of warnings and if the calculation converged. Sometimes it does not converge within the maximum number of iterations we set in the input file. If this is the case, you can increase the number using the keyword '' | This calculation should take longer than the geometry optimization to run. Once it is finished, check the number of warnings and if the calculation converged. Sometimes it does not converge within the maximum number of iterations we set in the input file. If this is the case, you can increase the number using the keyword '' | ||
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</ | </ | ||
- | For the MgS system, for example, run the calculation | + | instead of '' |
- | + | ||
- | < | + | |
- | ./cp2k.sopt -i MgS_dscf.inp -o MgS_dscf.out & | + | |
- | </ | + | |
- | After the calculation | + | After the calculation |
< | < |
exercises/2019_conexs_newcastle/ex3.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1