## [lammps-users] how to set up region and lattice command for a CNT

 [lammps-users] how to set up region and lattice command for a CNT From: Haibin Chen - 2010-07-29 22:43:34 ```Dear lammps users, I am trying to calculate thermal conductivity of a (8,8) CNT. I want to set up many regions along the axial direction, so I can monitor the temperature using compute temp/region command. However, to setup the region, I need to specify the lattice first. Since one unit cell of CNT (one ring) including 16 atoms. The only way come to my mind is to use command lattice custom and provide coordinates of 16 atoms as basis? eg. lattice custom 10 10 2.45 a1 1 0 0 a2 0 1 0 a3 0 0 1 & basis (x1 y1 z1) basis (x2 y2 z2) ... basis (x16 y16 z16) Is there a easy way to set up the regions or output the temp more easily? I am wondering it will be a tedious work if I have a different chirality. thanks haibin Haibin Chen Ph.D. Mechanical Engineering Dept Carnegie Mellon University Pittsburgh, Pa, 15213 ```

 [lammps-users] how to set up region and lattice command for a CNT From: Haibin Chen - 2010-07-29 22:43:34 ```Dear lammps users, I am trying to calculate thermal conductivity of a (8,8) CNT. I want to set up many regions along the axial direction, so I can monitor the temperature using compute temp/region command. However, to setup the region, I need to specify the lattice first. Since one unit cell of CNT (one ring) including 16 atoms. The only way come to my mind is to use command lattice custom and provide coordinates of 16 atoms as basis? eg. lattice custom 10 10 2.45 a1 1 0 0 a2 0 1 0 a3 0 0 1 & basis (x1 y1 z1) basis (x2 y2 z2) ... basis (x16 y16 z16) Is there a easy way to set up the regions or output the temp more easily? I am wondering it will be a tedious work if I have a different chirality. thanks haibin Haibin Chen Ph.D. Mechanical Engineering Dept Carnegie Mellon University Pittsburgh, Pa, 15213 ```
 Re: [lammps-users] how to set up region and lattice command for a CNT From: Crozier, Paul S - 2010-07-29 23:59:22 ```Sounds to me like you're making this harder than it has to be. Perhaps you could try compute temp or compute temp/profile instead of compute temp/region. Paul > -----Original Message----- > From: Haibin Chen [mailto:haibinc@...] > Sent: Thursday, July 29, 2010 4:18 PM > To: lammps-users@... > Subject: [lammps-users] how to set up region and lattice command for a > CNT > > Dear lammps users, > > I am trying to calculate thermal conductivity of a (8,8) CNT. I > want > to set up many regions along the axial direction, so I can monitor > the temperature using compute temp/region command. However, to setup > the region, I need to specify the lattice first. Since one unit cell > of CNT (one ring) including 16 atoms. > > The only way come to my mind is to use command lattice custom and > provide > coordinates of 16 atoms as basis? > eg. > lattice custom 10 10 2.45 a1 1 0 0 a2 0 1 0 a3 0 0 1 & > basis (x1 y1 z1) > basis (x2 y2 z2) > ... > basis (x16 y16 z16) > > > Is there a easy way to set up the regions or output the temp more > easily? > I am wondering it will be a tedious work if I have a different > chirality. > > thanks > haibin > > > > > Haibin Chen Ph.D. > Mechanical Engineering Dept > Carnegie Mellon University > Pittsburgh, Pa, 15213 > > > > ----------------------------------------------------------------------- > ------- > The Palm PDK Hot Apps Program offers developers who use the > Plug-In Development Kit to bring their C/C++ apps to Palm for a share > of \$1 Million in cash or HP Products. Visit us here for more details: > http://p.sf.net/sfu/dev2dev-palm > _______________________________________________ > lammps-users mailing list > lammps-users@... > https://lists.sourceforge.net/lists/listinfo/lammps-users ```
 Re: [lammps-users] how to set up region and lattice command for a CNT From: Steve Plimpton - 2010-08-03 14:42:51 ```Also, you don't need a lattice to define a region. See the units box option on the region command. Steve On Thu, Jul 29, 2010 at 5:59 PM, Crozier, Paul S wrote: > Sounds to me like you're making this harder than it has to be. Perhaps you could try compute temp or compute temp/profile instead of compute temp/region. > > Paul > >> -----Original Message----- >> From: Haibin Chen [mailto:haibinc@...] >> Sent: Thursday, July 29, 2010 4:18 PM >> To: lammps-users@... >> Subject: [lammps-users] how to set up region and lattice command for a >> CNT >> >> Dear lammps users, >> >>      I am trying to calculate thermal conductivity of a (8,8) CNT. I >> want >> to set up many regions along the axial direction, so I can monitor >> the temperature using compute temp/region command. However, to setup >> the region, I need to specify the lattice first. Since one unit cell >> of CNT (one ring) including 16 atoms. >> >> The only way come to my mind is to use command lattice custom and >> provide >> coordinates of 16 atoms as basis? >> eg. >> lattice custom 10 10 2.45 a1 1 0 0 a2 0 1 0 a3 0 0 1  & >> basis (x1 y1 z1) >> basis (x2 y2 z2) >> ... >> basis (x16 y16 z16) >> >> >> Is there a easy way to set up the regions or output the temp more >> easily? >> I am wondering it will be a tedious work if I have a different >> chirality. >> >> thanks >> haibin >> >> >> >> >> Haibin Chen    Ph.D. >> Mechanical Engineering Dept >> Carnegie Mellon University >> Pittsburgh, Pa, 15213 >> >> >> >> ----------------------------------------------------------------------- >> ------- >> The Palm PDK Hot Apps Program offers developers who use the >> Plug-In Development Kit to bring their C/C++ apps to Palm for a share >> of \$1 Million in cash or HP Products. Visit us here for more details: >> http://p.sf.net/sfu/dev2dev-palm >> _______________________________________________ >> lammps-users mailing list >> lammps-users@... >> https://lists.sourceforge.net/lists/listinfo/lammps-users > > > > ------------------------------------------------------------------------------ > The Palm PDK Hot Apps Program offers developers who use the > Plug-In Development Kit to bring their C/C++ apps to Palm for a share > of \$1 Million in cash or HP Products. Visit us here for more details: > http://p.sf.net/sfu/dev2dev-palm > _______________________________________________ > lammps-users mailing list > lammps-users@... > https://lists.sourceforge.net/lists/listinfo/lammps-users > ```