exercises:2015_ethz_mmm:ls_scf
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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 | ||
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<code - 2d_polymer.inp> | <code - 2d_polymer.inp> | ||
! Number of unit cell replications, | ! Number of unit cell replications, | ||
- | @SET NREP 1 | + | @SET NREPX 1 |
+ | @SET NREPY 1 | ||
&GLOBAL | &GLOBAL | ||
Line 87: | Line 88: | ||
| | ||
! 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} |
| | ||
&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 | + | MULTIPLE_UNIT_CELL ${NREPX} ${NREPY} 1 |
&END CELL | &END CELL | ||
& | & | ||
- | MULTIPLE_UNIT_CELL | + | MULTIPLE_UNIT_CELL ${NREPX} ${NREPY} 1 |
&END | &END | ||
&COORD | &COORD |
exercises/2015_ethz_mmm/ls_scf.1425562931.txt.gz · Last modified: 2020/08/21 10:14 (external edit)