Re: [SIESTA-L] supercell

2016-07-27 Por tôpico T. Liu

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

2016-07-27 Por tôpico Nick Papior
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

2016-07-27 Por tôpico 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