[Wien] Slab calculations

[tyagi at barc.gov.in]

>Dear Sir,

   I also want to simulate some surface properties (slab calculations) by
taking super-cell. But as a novice in this field I need a systematic
guidance. Kindly advice me some good and suitable references to start
the calculations.

Kind Regards
Mohit



 hi,
>
> The highest symmetry the less k-points in the IBZ.
>
> For the slab use only 1 k-point in the z direction.
>
> Lower RKMAX for the first geometry minimization.
>
> If you have more then one core available, use them.
>
> regards
>
> Robert
>
> On Tuesday, August 31, 2010 16:30:13 Bartosz Slomski wrote:
>> Dear users,
>>
>> in order to safe computational time I would like to aks you about a good
>> strategy to perform slab calculations.
>> The goal is to calculate Pb slabs with different lattice constants
>> taking SOI into account because of the high Z.
>>
>> So far I generated a slab of 20 bohr thickness seperated by 30 bohr of
>> vaccum (using octave) and run the initialization procedure.
>>
>> My first question is about the initialization of the structure. Should I
>> allow to lower the number of inequivalent atoms lets say from 24 to 3
>> and how many k-points should I at leaset choose.
>>
>>
>> In my first calculation I ran the SFC cylcle with 100 k points and
>> without inversion symmetry. It takes nearly 3 hours per one cylcle
>> without spin-orbit.
>>
>> After that I would like to include spin-orbit and run the SFC cyle
>> again.
>>
>> Thanks for every hint on this topic.
>>
>> With best regards,
>>
>> Bartosz
>
> --
> Dr Robert Laskowski
> Vienna University of Technology,  Institute of Materials Chemistry,
> Getreidemarkt 9/165-TC, A-1060 Vienna, Austria
> tel. +43 1 58801 15675               Fax  +43 1 58801 15698
>
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