My apologies.
This was intended to be sent to Suman only.
Jaime Ferrer
> El 9/12/2014, a las 18:06, Jaime Ferrer <[email protected]> escribió:
>
> Sure. There goes, together with an afdf file. Cheers,
> Jaime
> <Reservoir-18-Septiembre-2007.zip>
> <Ir copia.fdf>
>
>> El 9/12/2014, a las 17:54, Suman Chowdhury <[email protected]
>> <mailto:[email protected]>> escribió:
>>
>> Dear Prof. Ferrer,
>> Can you share your serial version code with me..I am very much interested.
>>
>> On Tue, Dec 9, 2014 at 10:00 PM, Jaime Ferrer <[email protected]
>> <mailto:[email protected]>> wrote:
>> Dear all,
>>
>> I guess that this string of emails calls for some clarification.
>>
>> The SIESTA team together with myself worked for some time to have the SOC
>> facility implemented
>> into the main trunk, but for a variety of reasons the project never reached
>> the desired end.
>>
>> As a consequence, I have two private versions of SIESTA+SOC that I am happy
>> to share
>> with anyone having a SIESTA license. This comes under an old agreement
>> between
>> the SIESTA authors and me. I believe that perhaps these versions could be
>> made publicly
>> available in the SIESTA Web site, provided that there is a critical mass of
>> plausible users,
>> but this decision is beyond my reach.
>>
>> The two versions have each advantages and disadvantages, that I summarize:
>>
>> 1. Serial version, based on siesta-1.4. This one is fully tested, and works
>> with LDA and GGA,
>> either non-magnetic, collinear magnetic and non-collinear magnetic. It also
>> computes orbital moments.
>> However, as far as I remember, it does not output SOC bands - although it
>> would be easy to fix this.
>>
>> 2. Parallel version, based on a beta release of siesta-3.0. This one is
>> fully tested for LDA: non-magnetic
>> and any sort of collinear and non-collinear magnetic systems. For GGA, it
>> works only for
>> non-magnetic systems. It provides wrong results for non-collinear magnetic
>> systems. This version
>> outputs also bands, DOS and I kind of remember that also wave-functions.
>> Again orbital moments are
>> computed and written.
>>
>> Two warnings are in order now:
>>
>> 1. The SIESTA-SOC version converges slowly, and swallows more RAM resources
>> than
>> conventional simulations.
>>
>> 2. You have to test carefully your pseudopotential parameters, because ghost
>> states may appear.
>>
>> However, a new open-access paper has just appeared where Pablo Rivero,
>> Salvador Barraza-Lopez, myself
>> and collaborators have tested thoroughly the pseudo potentials of 20
>> elements with focus on
>> those having strong SOC -having in mind topological insulators -. We have
>> used for testing the parallel
>> SOC version. We have benchmarked the SIESTA results against VASP and in
>> quite a few cases
>> against an all-electrons code, and the pseudos work quite well.
>>
>> I would advise those interested in SOC to use any of the above two flavors
>> together with the pseudos
>> written down in the paper. The reference to the paper is:
>>
>> http://www.sciencedirect.com/science/article/pii/S0927025614007940#
>> <http://www.sciencedirect.com/science/article/pii/S0927025614007940#>
>>
>> A last warning: I am no longer maintaining the SIESTA-SOC. What I can hand
>> is what I wrote up to 2009.
>>
>> OK. I guess that this is all for now.
>>
>> With kind regards,
>>
>> Jaime Ferrer
>>
>>
>>> El 8/12/2014, a las 18:05, I. Camps <[email protected]
>>> <mailto:[email protected]>> escribió:
>>>
>>> Hello,
>>>
>>> Since 2006, in the paper bellow there is an implementation of the
>>> spin-orbit coupling in SIESTA. Unfortunately, until now, I didn´t see this
>>> implemented in any version of the code.
>>>
>>> Paper: On-site approximation for spin–orbit coupling in linear combination
>>> of atomic orbitals density functional methods, L Fernandez-Seivane, M A
>>> Oliveira, S Sanvito and J Ferrer, J. Phys.: Condens. Matter 18 (2006) 7999
>>> <tel:18%20%282006%29%207999>–8013
>>>
>>> Abstract
>>> We propose a computational method that drastically simplifies the inclusion
>>> of the spin–orbit interaction in density functional theory when implemented
>>> over localized basis sets. Our method is based on a well-known procedure
>>> for obtaining pseudopotentials from atomic relativistic ab initio
>>> calculations
>>> and on an on-site approximation for the spin–orbit matrix elements.
>>> We have implemented the technique in the SIESTA (Soler J M et al 2002
>>> J. Phys.: Condens. Matter 14 2745–79) code, and show that it provides
>>> accurate
>>> results for the overall band-structure and splittings of group IV and III–IV
>>> semiconductors as well as for 5d metals.
>>>
>>> DOI: http://dx.doi.org/10.1088/0953-8984/18/34/012
>>> <http://dx.doi.org/10.1088/0953-8984/18/34/012>
>>>
>>>
>>> []'s,
>>>
>>> @mps
>>>
>>> On Mon, Dec 8, 2014 at 2:52 PM, Suman Chowdhury <[email protected]
>>> <mailto:[email protected]>> wrote:
>>> Yes, I completely agree with you. As far as I know, spin-orbit coupling is
>>> not included in siesta code. Even I posted about this issue in past in
>>> siesta forum.
>>>
>>> On Mon, Dec 8, 2014 at 10:01 PM, Seyed Mohammad Tabatabaei
>>> <[email protected] <mailto:[email protected]>> wrote:
>>> Dear SIESTA Users,
>>>
>>> I want to implement spin orbit coupling for mono-layer MoS2 but as far as I
>>> know this is not implemented directly in the code. Any help or ideas in
>>> this regard is appreciated.
>>>
>>> Kind regards,
>>> Mohammad,
>>>
>>>
>>>
>>> --
>>> Senior research fellow
>>> Dept. of Physics,
>>> University of Calcutta
>>> Kolkata- 700009, West Bengal, India.
>>> Ph no-+91-9830512232 <tel:%2B91-9830512232>
>>>
>>>
>>
>>
>>
>>
>> --
>> Senior research fellow
>> Dept. of Physics,
>> University of Calcutta
>> Kolkata- 700009, West Bengal, India.
>> Ph no-+91-9830512232
>>
>
