You may change this line
real(dp), parameter :: EPS = 1.0d-4
In m_ts_electrode.F90 to a lower value, say, 1e-3 or so.
As you can see from your output there are some differences in the
coordinates, although small.
--
Kind regards Nick Papior
On 11 May 2016 07:13, "Seyed Mohammad Tabatabaei" <[email protected]> wrote:
> This is also the POSITIONS.fdf input file for my left electrode.
>
> On Wed, May 11, 2016 at 9:25 AM, Seyed Mohammad Tabatabaei <
> [email protected]> wrote:
>
>> Thank you for your time.
>>
>> The older version is "siesta-3.2-pl-5".
>>
>> I have checked my coordinates several times and I think they are
>> currently "equivalent with respect to a common translational vector." so I
>> would be really grateful if you explain to me the cause of this error.
>>
>> The inputs to both versions are identical so I only attach the output
>> files. I have also attached the output file for left electrode calculation.
>> Bests,
>> Mohammad,
>>
>> On Tue, May 10, 2016 at 11:26 PM, Nick Papior <[email protected]>
>> wrote:
>>
>>> Dear Mohammad,
>>>
>>> 2016-05-10 17:46 GMT+02:00 Seyed Mohammad Tabatabaei <[email protected]>:
>>>
>>>> Dear all,
>>>>
>>>> I have the two latest versions of transiesta installed on my computer.
>>>> The older version does not print any errors for my electrode positions
>>>> but the newer version (siesta-4.0b-485) prints this error for a 100
>>>> percent identical calculation: "The electrodes are not situated in the
>>>> same coordinates. Please correct." and stops.
>>>>
>>> Which version is the old version?
>>>
>>>>
>>>> I have read a similar thread about this issue and the suggestions
>>>> therein but I think the newer version of transiesta falls short of
>>>> understanding the fact that the positions of the electrodes may not be
>>>> identical (same/equal) but they can be equivalent. Particularly, this
>>>> sentence can be found in the manual of both versions:
>>>> ".... Here, equivalent means that they can be made equal by a simple
>>>> translation in space."
>>>
>>> Yes, this sentence is true. The electrode coordinates need not be
>>> EXACTLY the same. They only need to be equivalent with respect to a common
>>> translational vector.
>>>
>>>>
>>>
>>>
>>>> I would be really thankful to anyone who helps me understand the issue.
>>>>
>>> We need more information, input/output of both the old and new version.
>>>
>>>
>>>> Bests,
>>>> Mohammad,
>>>>
>>>
>>>
>>>
>>> --
>>> Kind regards Nick
>>>
>>
>>
>
