[Wien] Slab calculations

[tyagi at barc.gov.in]

> Thanks a lot

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