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exercises:2014_ethz_mmm:single_point_calculation

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exercise:single_point_calculation [2014/02/21 14:04] – oschuettexercise:single_point_calculation [2014/10/14 17:47] – typo (Vedran Miletić) oschuett
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 This is the energy (in Hartree) for a system of 2 Ar atoms at distance $ r=3.00 Å$ This is the energy (in Hartree) for a system of 2 Ar atoms at distance $ r=3.00 Å$
  
-Note, that in the input-file ''EPSILON'' is given in units of //Kelvin//, whereas in the output the energy is printed in //Hartree//, which is the unit of energy in the system of atomic units (a.u.). To convert from //Kelvin// to //Hartree// you have to multiply with the Boltzmann constant $ k_\text{b} = 3.1668 \cdot 10^{-6} \frac{E_\text{H}}{\text{K}} $ .+Note, that in the input-file ''EPSILON'' is given in units of //Kelvin//, whereas in the output the energy is printed in //Hartree//, which is the unit of energy in the system of atomic units (a.u.). To convert from //Kelvin// to //Hartree// you have to multiply with the Boltzmann constant $ k_\text{b} = 3.1668154 \cdot 10^{-6} \frac{E_\text{H}}{\text{K}} $ .
  
 ===== Part II: Computation of the LJ energy curve ===== ===== Part II: Computation of the LJ energy curve =====
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 To do so:  To do so: 
 <code> <code>
-$ mv energy.out enery_dist3A.out+$ mv energy.out energy_dist3A.out
 </code> </code>
  
exercises/2014_ethz_mmm/single_point_calculation.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1