[Pw_forum] Interface and Vacuum

Sarah Alpine sarahalpine1 at gmail.com
Tue Apr 5 14:15:12 CEST 2016


Thanks, Giovanni and Jess. I am trying to use Cu (101) and TiO2 (111).  So
now I am trying this:


&CONTROL
  calculation='scf',
  outdir='.',
  prefix='calc',
  pseudo_dir = './',
  verbosity='high',
  tstress=.true.,
  tprnfor=.true.,
/

&SYSTEM
  ibrav=0,
  celldm(1)=30.7407795807d0,
  nat=35,
  ntyp=3,
  ecutwfc=40,
  ecutrho=200,
  occupations='smearing',
  smearing='gaussian',
  degauss=0.01
/

&ELECTRONS
  diagonalization='david',
  conv_thr=1d-08,
  mixing_mode='plain',
  mixing_beta=0.7,
/

ATOMIC_SPECIES
  Cu 63.546000d0 Cu.pw-mt_fhi.UPF
  O 15.999400d0  O.pw-mt_fhi.UPF
  Ti 47.867000d0 Ti.pw-mt_fhi.UPF

ATOMIC_POSITIONS {alat}
  Cu   0.2785048041d0  -0.2776939344d0   0.6164550154d0
  Cu   0.5007270263d0  -0.2776939344d0   0.6164550154d0
  Cu   0.7229492485d0  -0.2776939344d0   0.6164550154d0
  Cu   0.2785048041d0  -0.4348287746d0   0.6164550154d0
  Cu   0.5007270263d0  -0.4348287746d0   0.6164550154d0
  Cu   0.7229492485d0  -0.4348287746d0   0.6164550154d0
  Cu   0.1673936930d0  -0.1991265143d0   0.6950224355d0
  Cu   0.3896159152d0  -0.1991265143d0   0.6950224355d0
  Cu   0.6118381374d0  -0.1991265143d0   0.6950224355d0
  Cu   0.1673936930d0  -0.3562613545d0   0.6950224355d0
  Cu   0.3896159152d0  -0.3562613545d0   0.6950224355d0
  Cu   0.6118381374d0  -0.3562613545d0   0.6950224355d0
  O    0.3936860281d0  -0.4600585799d0   0.7186400989d0
  Ti   0.7529053026d0  -0.4539572050d0   0.7252748967d0
  O    0.4454579103d0  -0.2907209900d0   0.7319096945d0
  O    0.2148034173d0  -0.4236541955d0   0.7582271981d0
  Ti   0.5740226917d0  -0.2604179804d0   0.7648619959d0
  O    0.2665752994d0  -0.2543166056d0   0.7714967938d0
  O    0.7025874730d0  -0.2301149708d0   0.7978142973d0
  Ti   0.3951400808d0  -0.2240135960d0   0.8044490951d0
  O    0.7543593552d0  -0.3750470614d0   0.8110838930d0
  O    0.5237048621d0  -0.5079802669d0   0.8374013965d0
  Ti   0.2162574699d0  -0.3447440518d0   0.8440361944d0
  O    0.5754767443d0  -0.3386426770d0   0.8506709922d0
  O    0.3448222512d0  -0.3144410423d0   0.8769884957d0
  Ti   0.7040415257d0  -0.3083396674d0   0.8836232936d0
  O    0.3965941334d0  -0.4593731329d0   0.8902580914d0
  O    0.8326063070d0  -0.2780366579d0   0.9165755950d0
  Ti   0.5251589148d0  -0.4290701233d0   0.9232103928d0
  O    0.2177115225d0  -0.4229687485d0   0.9298451906d0
  O    0.6537236961d0  -0.3987671137d0   0.9561626942d0
  Ti   0.3462763039d0  -0.3926657389d0   0.9627974920d0
  O    0.7054955783d0  -0.2294295238d0   0.9694322898d0
  O    0.4748410852d0  -0.3623627293d0   0.9957497934d0
  Ti   0.1673936930d0  -0.1991265143d0   1.0023845912d0

K_POINTS {automatic}
  8 8 8 1 1 1

CELL_PARAMETERS {alat}
  1.000000000000d0  0.000000000000d0  0.000000000000d0
  0.000000000000d0  -0.707106781187d0  0.000000000000d0
  0.000000000000d0  0.000000000000d0  1.618839606570d0


On Tue, Apr 5, 2016 at 2:55 PM, Giovanni Cantele <
giovanni.cantele at spin.cnr.it> wrote:

> The ibrav=0 is usually needed if you want to setup a unit cell that is not
> a default one in QE (see INPUT_PW.txt, under the description of ibrav).
>
> If the unit cell you mentioned is just that you need (that is, if you have
> correctly setup the interface), it is orthorhombic, so in that case you can
> use the corresponding
> ibrav. However, even with ibrav=0 setting up the vacuum is achieved just
> by increasing the length of the unit cell vector orthogonal to the
> interface.
>
> If instead you question was also about how to build the interface, you
> should also specify which TiO2 and Cu surfaces you’re interested in.
>
> Giovanni
>
> On 05 Apr 2016, at 12:09, Sarah Alpine <sarahalpine1 at gmail.com> wrote:
>
> If anyone has any suggestions, I'd really appreciate it. Thanks!
>
> On Wed, Mar 30, 2016 at 11:28 AM, Sarah Alpine <sarahalpine1 at gmail.com>
> wrote:
>
>> Dear All,
>>     I am simulating a Copper-TiO2 interface, and since Copper is FCC and
>> TiO2 is tetragonal, I think I need to use ibrav=0. In that case, how do I
>> set up the vacuum around the interface?
>> Thanks,
>> Sarah
>>
>> &CONTROL
>>   calculation='vc-relax',
>>   outdir='.',
>>   prefix='calc',
>>   pseudo_dir = './',
>>   verbosity='high',
>>   tstress=.true.,
>>   tprnfor=.true.,
>> /
>>
>> &SYSTEM
>>   ibrav=0,
>>   celldm(1)=20.4938530538d0,
>>   nat=35,
>>   ntyp=3,
>>   ecutwfc=40,
>>   ecutrho=200,
>>   occupations='smearing',
>>   smearing='gaussian',
>>   degauss=0.01
>> /
>>
>> &ELECTRONS
>>   diagonalization='david',
>>   conv_thr=1d-08,
>>   mixing_mode='plain',
>>   mixing_beta=0.7,
>> /
>>
>> ATOMIC_SPECIES
>>   Cu 63.546000d0 Cu.pw <http://cu.pw>-mt_fhi.UPF
>>   O 15.999400d0  O.pw <http://o.pw>-mt_fhi.UPF
>>   Ti 47.867000d0 Ti.pw <http://ti.pw>-mt_fhi.UPF
>>
>> ATOMIC_POSITIONS {alat}
>>   Cu   0.1666666667d0  -0.1178511302d0   0.1178511302d0
>> ...
>>
>>
>> K_POINTS {automatic}
>>   8 8 8 1 1 1
>>
>> CELL_PARAMETERS {alat}
>>   1.000000000000d0  0.000000000000d0  0.000000000000d0
>>   0.000000000000d0  -0.471404520791d0  0.000000000000d0
>>   0.000000000000d0  0.000000000000d0  1.618839606572d0
>>
>>
>>
> _______________________________________________
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>
>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cantele at spin.cnr.it
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.na.infn.it/~cantele
>
>
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>
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