howto:static_calculation
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static_calculation [2014/02/03 11:22] – remove tailing line in code blocks oschuett | howto:static_calculation [2019/03/10 22:24] – [Running the Calculation] 157.193.1.193 | ||
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- | ====== | + | ====== |
+ | ===== Introduction ===== | ||
In this tutorial, we are going to show the reader how to perform a | In this tutorial, we are going to show the reader how to perform a | ||
simple static self-consistent Kohn-Sham Density Functional Theory | simple static self-consistent Kohn-Sham Density Functional Theory | ||
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achieve this. | achieve this. | ||
- | ====== Input Files ====== | ||
+ | ===== Input Files ===== | ||
We first look at the input files required for this calculation. The | We first look at the input files required for this calculation. The | ||
necessary input files are: | necessary input files are: | ||
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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 | ||
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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, | ||
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</ | </ | ||
- | in file '' | + | in file '' |
parameters: | parameters: | ||
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</ | </ | ||
- | in file '' | + | in file '' |
The subsection [[http:// | The subsection [[http:// | ||
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tells '' | tells '' | ||
output of the calculation. | output of the calculation. | ||
- | ====== Running the Calculation ====== | ||
+ | |||
+ | ===== Running the Calculation ===== | ||
To run the calculation, | To run the calculation, | ||
package compiled, and with the path to its binaries in the system | package compiled, and with the path to its binaries in the system | ||
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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 '' | ||
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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 ===== | ||
After the job has finished, we should obtain the following files: | After the job has finished, we should obtain the following files: | ||
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means the system is more or less relaxed, and its geometry is close | means the system is more or less relaxed, and its geometry is close | ||
to its optimal at ground state. | to its optimal at ground state. | ||
- | ====== Adding Smearing ====== | ||
+ | |||
+ | ===== Adding Smearing ===== | ||
In the example so far, we have not used any smearing on electron | In the example so far, we have not used any smearing on electron | ||
occupation. This is fine for system with a large band gap. However, | occupation. This is fine for system with a large band gap. However, |
howto/static_calculation.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1