exercises:2019_conexs_newcastle:ex3
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exercises:2019_conexs_newcastle:ex3 [2019/09/10 14:50] – [MgO] abussy | exercises:2019_conexs_newcastle:ex3 [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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Do not forget to put in your work directory the files '' | Do not forget to put in your work directory the files '' | ||
- | To run the calculation, type in your terminal: | + | To run the calculation |
- | < | ||
- | ./cp2k.sopt -i MgO_opt.inp -o MgO_opt.out & | ||
- | </ | ||
After the calculation is finished, you can check the files created in your directory. First open the output file '' | After the calculation is finished, you can check the files created in your directory. First open the output file '' | ||
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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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&DFT | &DFT | ||
- | | + | !where to find all-electron basis sets and potentials |
- | POTENTIAL_FILE_NAME | + | BASIS_SET_FILE_NAME |
+ | POTENTIAL_FILE_NAME | ||
UKS | UKS | ||
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&SCF | &SCF | ||
- | MAX_SCF | + | MAX_SCF |
EPS_SCF 1.0E-5 | EPS_SCF 1.0E-5 | ||
SCF_GUESS ATOMIC | SCF_GUESS ATOMIC | ||
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&END MIXING | &END MIXING | ||
- | & | ||
- | EPS_SCF 1.0E-5 | ||
- | MAX_SCF 50 | ||
- | &END OUTER_SCF | ||
&END SCF | &END SCF | ||
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| | ||
| | ||
- | &END SMEAR | + | &END SMEAR |
&END SCF | &END SCF | ||
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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 '' |
- | < | + | After the calculation |
- | ./cp2k.sopt -i MgS_dscf.inp -o MgS_dscf.out & | + | |
- | </ | + | |
- | + | ||
- | After the calculation | + | |
< | < | ||
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< | < | ||
+ | |||
+ | You can check the tutorial [[exercises: | ||
exercises/2019_conexs_newcastle/ex3.1568127014.txt.gz · Last modified: 2020/08/21 10:15 (external edit)