Differences

This shows you the differences between two versions of the page.

--- exercises:2015_ethz_mmm:ls_scf [2015/03/05 13:42] – [Input File] vondele
+++ exercises:2015_ethz_mmm:ls_scf [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 38: / Line 38: @@
 <code - 2d_polymer.inp>
 ! Number of unit cell replications, increase this to create a large polymer.
-@SET NREP 1
+@SET NREPX 1
+@SET NREPY 1
 &GLOBAL
@@ Line 87: / Line 88: @@
        EWALD_TYPE SPME
        ! 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
       &END EWALD
@@ Line 100: / Line 101: @@
       ! a 2D system, z-direction is non-periodic
       ABC 23.577999 40.8383 30
-      MULTIPLE_UNIT_CELL 1 ${NREP} 1
+      MULTIPLE_UNIT_CELL ${NREPX} ${NREPY} 1
     &END CELL
     &TOPOLOGY
-      MULTIPLE_UNIT_CELL 1 ${NREP} 1
+      MULTIPLE_UNIT_CELL ${NREPX} ${NREPY} 1
     &END
     &COORD