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howto:gemc [2015/07/14 20:45] – [Sample of input files] 130.18.126.132howto:gemc [2015/07/14 20:50] – [Sample of input files] 130.18.126.132
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       SCF_GUESS ATOMIC       SCF_GUESS ATOMIC
     &END SCF     &END SCF
-One can increase the SCF iterations by including the ''MAX_SCF'' function. Also, ''EPS_SCF'' declares the expected SCF convergence. Continuing down the code of the input file, the section shown below details which functional we intend on using, in our case BLYP. We also use the DFTD2 dispersion correction. Additionally, the ''XC_DERIV'' function applies derivatives. +One can increase the SCF iterations by including the ''MAX_SCF'' function. Also, ''EPS_SCF'' declares the expected SCF convergence. Continuing down the code of the input file, the section shown below details which functional we intend on using, in our case BLYP. We also use the DFTD2 dispersion correction. Additionally, the ''XC_DERIV'' function specifies about method used to compute derivatives. 
     &XC     &XC
       &XC_FUNCTIONAL BLYP       &XC_FUNCTIONAL BLYP
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       &END XC_GRID       &END XC_GRID
     &END XC     &END XC
-The code snippet below declares the cell and cell ref size+The cell and cell ref of the box 1 in angstorms
     &CELL     &CELL
       ABC 13.7151207699 13.7151207699 13.7151207699       ABC 13.7151207699 13.7151207699 13.7151207699
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       POTENTIAL GTH-BLYP-q1       POTENTIAL GTH-BLYP-q1
     &END KIND     &END KIND
-declares the basis set intended to be used for the simulation.+declares the basis set(TZV2P) intended to be used for the simulation.
 The following code The following code
   &GLOBAL   &GLOBAL
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       RESTART_FILE_NAME mc_restart_2       RESTART_FILE_NAME mc_restart_2
  
-The ''ENSEMBLE GEMC_NVT'' illustrates the particular type of simulation. It should be noted that the condition ''LBIAS yes'' must be true, as we pre sample moves in different potential. The ''LSTOP'' function determines whether the simulation increment will be in cycles (yes), or in steps (no). The ''NSTEP'' feature gives the number of MC cycles in a particular simulation run, and should be adjusted according to the length of the simulation.+The ''ENSEMBLE GEMC_NVT'' illustrates the particular type of simulation. It should be noted that the condition ''LBIAS yes'' must be true, as we pre sample moves with classical potential. The ''LSTOP'' function determines whether the simulation increment will be in cycles (no), or in steps (yes). The ''NSTEP'' feature gives the number of MC cycles in a particular simulation run, and should be adjusted according to the length of the simulation.
 The line ''RESTART no'' should only be set to 'no' for the initial run, then switched to 'yes' after the first simulation run is complete. The line ''BOX2_FILE_NAME GEMC_NVT_box2.inp'' gives the file name of the input for Box2 and uses it as a reference such that the two input files are read together. GEMC_NVT_box2.inp has a similar line that references Box 1, for example: ''BOX2_FILE_NAME GEMC_NVT_box1.inp''. The line ''RESTART no'' should only be set to 'no' for the initial run, then switched to 'yes' after the first simulation run is complete. The line ''BOX2_FILE_NAME GEMC_NVT_box2.inp'' gives the file name of the input for Box2 and uses it as a reference such that the two input files are read together. GEMC_NVT_box2.inp has a similar line that references Box 1, for example: ''BOX2_FILE_NAME GEMC_NVT_box1.inp''.
  ==== Sample of output files====  ==== Sample of output files====
howto/gemc.txt · Last modified: 2024/01/03 13:07 by oschuett