exercises:2016_uzh_cmest:faq
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exercises:2016_uzh_cmest:faq [2016/12/06 11:30] – [How do I obtain the stress tensor?] scaravati | exercises:2016_uzh_cmest:faq [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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< | < | ||
- | mpirun -n 8 cp2k.popt -i yourinput.inp -o youroutput.out | + | $ mpirun -n 8 cp2k.popt -i yourinput.inp -o youroutput.out |
</ | </ | ||
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The basic usage to obtain a charge density difference is: | The basic usage to obtain a charge density difference is: | ||
< | < | ||
- | $PATH/ | + | $ / |
</ | </ | ||
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Vesta comes preinstalled on '' | Vesta comes preinstalled on '' | ||
< | < | ||
- | module load vesta | + | $ module load vesta |
</ | </ | ||
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- | ===== How do I restart a calculation? ===== | + | ===== My calculation |
- | There are two restart files usually produced by a run: | + | ==== ... and I use MULTIPLE_UNIT_CELL ==== |
- | * a binary file, typically ''//< | + | |
- | * a ASCII file, typically ''//< | + | |
- | To employ the WFs restart file it's enough to change in the input file '' | + | * first make sure that you actually need '' |
- | into '' | + | * if you are sure that you need it, make sure that it is specified two times: once in the [[https:// |
- | + | ||
- | Instead, to restart e.g. the positions of the atoms along a GEO_OPT run you should add | + | |
- | a [[https:// | + | |
- | < | + | |
- | & | + | |
- | RESTART_FILE_NAME < | + | |
- | &END EXT_RESTART | + | |
- | </ | + | |
- | + | ||
- | where you should replace | + | |
exercises/2016_uzh_cmest/faq.1481023841.txt.gz · Last modified: 2020/08/21 10:15 (external edit)