[Wien] Slab calculations

[Juergen Spitaler]

Some fundamental concepts of surface calculations are nicely
explained in the book "Density functional theory:
A practical introduction" by David S. Sholl, Janice A. Steckel,
in Chapter 4: DFT calculations for surfaces of solids

Best regards,
Juergen Spitaler




tyagi at barc.gov.in wrote:
>> 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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>>     
>
>
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>   


-- 
Dr. Jürgen Spitaler
Materials Center Leoben Forschung GmbH and
Chair of Atomistic Modelling and Design of Materials, Leoben University
Franz-Josef-Straße 18    
8700 Leoben
Tel.: ++43 (0)3842 402 4404
E-Mail: juergen.spitaler at unileoben.ac.at


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