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exercises:2015_ethz_mmm:ls_scf

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exercises:2015_ethz_mmm:ls_scf [2015/03/05 13:42]
vondele [Input File]
exercises:2015_ethz_mmm:ls_scf [2015/03/05 13:54] (current)
vondele [Input File]
Line 38: Line 38:
 <code - 2d_polymer.inp>​ <code - 2d_polymer.inp>​
 ! Number of unit cell replications,​ increase this to create a large polymer. ! Number of unit cell replications,​ increase this to create a large polymer.
-@SET NREP 1+@SET NREPX 1 
 +@SET NREPY 1
  
 &GLOBAL &GLOBAL
Line 87: Line 88:
        ​EWALD_TYPE SPME        ​EWALD_TYPE SPME
        ! scale the number of points with the system size, roughly 1pt/A.        ! scale the number of points with the system size, roughly 1pt/A.
-       GMAX 40 40*${NREP} 40+       GMAX 40*${NREPX} ​40*${NREPY} 40
        ​O_SPLINE 5        ​O_SPLINE 5
       &END EWALD       &END EWALD
Line 100: Line 101:
       ! a 2D system, z-direction is non-periodic       ! a 2D system, z-direction is non-periodic
       ABC 23.577999 40.8383 30       ABC 23.577999 40.8383 30
-      MULTIPLE_UNIT_CELL ​${NREP} 1+      MULTIPLE_UNIT_CELL ${NREPX} ${NREPY} 1
     &END CELL     &END CELL
     &​TOPOLOGY     &​TOPOLOGY
-      MULTIPLE_UNIT_CELL ​${NREP} 1+      MULTIPLE_UNIT_CELL ${NREPX} ${NREPY} 1
     &END     &END
     &COORD     &COORD
exercises/2015_ethz_mmm/ls_scf.txt · Last modified: 2015/03/05 13:54 by vondele