[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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