howto:static_calculation
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howto:static_calculation [2014/11/16 19:17] – fix small typo: BASIS_SETS -> BASIS_SET rivanvx | howto:static_calculation [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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* '' | * '' | ||
* '' | * '' | ||
- | * '' | + | * '' |
A list of basis set and pseudopotential files may be found in | A list of basis set and pseudopotential files may be found in | ||
- | '' | + | '' |
should cover most of the commonly used elements. The user will, | should cover most of the commonly used elements. The user will, | ||
however, need to produce their own main input file for a given | however, need to produce their own main input file for a given | ||
Line 123: | Line 123: | ||
We will be doing a static energy and force calculation, | We will be doing a static energy and force calculation, | ||
- | case, we must set [[http:// | + | case, we must set [[http:// |
alias for '' | alias for '' | ||
calculation, | calculation, | ||
Line 209: | Line 209: | ||
</ | </ | ||
- | in file '' | + | in file '' |
The subsection [[http:// | The subsection [[http:// | ||
Line 390: | Line 390: | ||
use the MPI version of '' | use the MPI version of '' | ||
< | < | ||
- | mpirun -n 2 -o Si_bulk8.out Si_bulk8.inp & | + | mpirun -n 2 cp2k.popt |
</ | </ | ||
in the working directory to run '' | in the working directory to run '' | ||
Line 398: | Line 398: | ||
to start completely from afresh, they must delete '' | to start completely from afresh, they must delete '' | ||
before running a new calculation. | before running a new calculation. | ||
- | |||
===== Obtaining the Results ===== | ===== Obtaining the Results ===== |
howto/static_calculation.1416165448.txt.gz · Last modified: 2020/08/21 10:15 (external edit)