Re: [SIESTA-L] supercell
Thanks, Nick. On 2016-07-27 08:31, Nick Papior wrote: Currently you cannot perform supercell expansions using off-diagonal components. 2016-07-27 9:23 GMT+02:00 T. Liu : Dear All, I am trying to use 'supercell' block to make a 2 0 1 0 1 0 0 0 2 supercell, but Siesta stopped and showed that Not safe to use non-diagonal supercells Stopping Program from Node: 0 Program aborted. Backtrace: #0 0x10e968729 #1 0x10e9693a4 #2 0x10ea3e7a8 #3 0x10da4a74a #4 0x10d9160fa #5 0x10d906a39 #6 0x10d904e15 #7 0x10db02bce Abort trap: 6 Could you please tell me if it is possible to make non-diagonal supercell by 'supercell' block? It seems no more detail in the manual. Regards, Tao -- Kind regards Nick
Re: [SIESTA-L] supercell
Currently you cannot perform supercell expansions using off-diagonal components. 2016-07-27 9:23 GMT+02:00 T. Liu : > Dear All, > > I am trying to use 'supercell' block to make a > 2 0 1 > 0 1 0 > 0 0 2 > supercell, but Siesta stopped and showed that > > Not safe to use non-diagonal supercells > Stopping Program from Node:0 > > Program aborted. Backtrace: > #0 0x10e968729 > #1 0x10e9693a4 > #2 0x10ea3e7a8 > #3 0x10da4a74a > #4 0x10d9160fa > #5 0x10d906a39 > #6 0x10d904e15 > #7 0x10db02bce > Abort trap: 6 > > > Could you please tell me if it is possible to make non-diagonal supercell > by 'supercell' block? It seems no more detail in the manual. > > Regards, > Tao > -- Kind regards Nick
[SIESTA-L] supercell
Dear All, I am trying to use 'supercell' block to make a 2 0 1 0 1 0 0 0 2 supercell, but Siesta stopped and showed that Not safe to use non-diagonal supercells Stopping Program from Node:0 Program aborted. Backtrace: #0 0x10e968729 #1 0x10e9693a4 #2 0x10ea3e7a8 #3 0x10da4a74a #4 0x10d9160fa #5 0x10d906a39 #6 0x10d904e15 #7 0x10db02bce Abort trap: 6 Could you please tell me if it is possible to make non-diagonal supercell by 'supercell' block? It seems no more detail in the manual. Regards, Tao