[Thermo_pw-forum] Thermo_pw-forum Digest, Vol 3, Issue 7
Andrea Dal Corso
dalcorso at sissa.it
Thu Aug 20 16:28:32 CEST 2020
I used your cell sizes 158.in and I think that in the monoclinic case
b_2 is not always the reciprocal lattice vector divided in 2 by one
face of the Brillouin zone.
So it is not true that the point Y is always (0,y,0).
In your case the vectors are b1, b1+b2, and 2b1+b2.
So I think there is no error in the BZ path shown by thermo_pw.
Andrea
On Thu, 2020-08-20 at 11:33 +0000, El-abed Haidar wrote:
> Sorry it seems there is a memory limit so here is the other input
> file.
>
> El-abed Haidar | Doctor of Philosophy (Science)
> Condensed Matter Theory (CMT) Group| School of Physics
> THE UNIVERSITY OF SYDNEY | NSW | 2006
>
> From: El-abed Haidar<mailto:ehai2584 at uni.sydney.edu.au>
> Sent: Thursday, 20 August 2020 9:30 PM
> To: thermo_pw-forum at lists.quantum-espresso.org<mailto:
> thermo_pw-forum at lists.quantum-espresso.org>
> Subject: RE: Thermo_pw-forum Digest, Vol 3, Issue 7
>
> Here are the systems which worked attached above.
>
> In monoclinic system c-unique the z axis should be an axis of order
> 2,
> or the xy plane should be a mirror plane or both. I do not known in
> which case you are but if none of the above is true thermo_pw says
> that
> the lattice should be triclinic.
>
> Just to be clear, the c lattice vector z component should be at least
> 100 times larger?
> Also what do you mean of mirror plane? Could u kindly elaborate on
> that?
> Monoclinic means a b c are not equal vectors and gamma has an angle
> different from 90.
>
> In my 2nd comment I was not asking a question, I was saying the
> reason I believe my answer was correct is because based on the theory
> one of the high symmetry points should be Y in the form (0,y,0) found
> in 233 and 769 but not in 158.
>
> I do not understand why it should be ibrav =14? Any thoughts on that?
>
> Also if I change my k points from 10 10 1 to 40 40 1 or 20 40 1
> should that matter?
>
> Thank you and looking forward to your reply.
> EL-abed
> El-abed Haidar | Doctor of Philosophy (Science)
> Condensed Matter Theory (CMT) Group| School of Physics
> THE UNIVERSITY OF SYDNEY | NSW | 2006
>
> From: thermo_pw-forum-request at lists.quantum-espresso.org<mailto:
> thermo_pw-forum-request at lists.quantum-espresso.org>
> Sent: Thursday, 20 August 2020 8:00 PM
> To: thermo_pw-forum at lists.quantum-espresso.org<mailto:
> thermo_pw-forum at lists.quantum-espresso.org>
> Subject: Thermo_pw-forum Digest, Vol 3, Issue 7
>
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> Today's Topics:
>
> 1. Re: Asking about K path in ibrav =12 (Andrea Dal Corso)
>
>
> -------------------------------------------------------------------
> ---
>
> Message: 1
> Date: Thu, 20 Aug 2020 09:58:27 +0200
> From: Andrea Dal Corso <dalcorso at sissa.it>
> To: thermo_pw-forum at lists.quantum-espresso.org
> Subject: Re: [Thermo_pw-forum] Asking about K path in ibrav =12
> Message-ID: <44759bb30344cbde9850e63d873dbda50d27bd95.camel at sissa.it>
> Content-Type: text/plain; charset="UTF-8"
>
> On Thu, 2020-08-20 at 01:57 +0000, El-abed Haidar wrote:
> > Good evening,
> > I am using thermo_pw to find the k path for different
> > Phoshporene/Graphene systems. The one I am interested in finding
> > the
> > error is from input file 158 with
> > a b c alpha beta gamma
> > 15.358200 6.596200 20.000000 90.000000 90.000000 -64.560000
> > respectively. The input file is shown as follows:
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > &control
> > calculation='scf',
> > restart_mode='from_scratch',
> > prefix='158',
> > pseudo_dir = './',
> > outdir='./',
> > /
> > &system
> > ibrav = 12,
> > celldm(1)=29.022789678,
> > celldm(2)= 0.42949043507,
> > celldm(3)= 1.30223593911,
> > celldm(4)=0.42956567582,
> > nat= 58 ,
> > ntyp = 2,
> > ecutwfc = 40,
> > /
> > &electrons
> > conv_thr = 1.0d-8
> > /
> > ATOMIC_SPECIES
> > C 12.011 C.pbe-n-kjpaw_psl.1.0.0.UPF
> > P 30.9738 P.rel-pbe-n-kjpaw_psl.1.0.0.UPF
> > ATOMIC_POSITIONS crystal
> > P 0.167102010 0.081897506 0.676797311
> > P 0.000300704 0.498706201 0.786501140
> > ...
> > ...
> > ...
> > C 0.875829807 0.417128141 0.494995801
> > C 0.855779415 0.652255226 0.495002023
> > K_POINTS AUTOMATIC
> > 10 10 1 0 0 0
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > As far as I understand, all the systems considered are monoclinic c
> > based since gamma is the only non 90 degree angle with a b and c
> > having different magnitudes. My questions are as follow:
> >
> > 1. Despite the fact that thermo_pw suggests switching all the
> > cases to ibrav 14, I am 100% sure it should be 12. My first
> > question
> > is how can I avoid such message shown in 158 out put file? I got
> > the
> > same for other systems but the final k path seems to be consistent
> > with the theory.
>
> In monoclinic system c-unique the z axis should be an axis of order
> 2,
> or the xy plane should be a mirror plane or both. I do not known in
> which case you are but if none of the above is true thermo_pw says
> that
> the lattice should be triclinic. So the question is why the code does
> not find the symmetries you expect? Read the user manual of pw.x for
> the possible answers to this question.
>
>
> > 2. What I would expect were shown in other systems unlike 158
> > and
> > I want to know why. The reason I know is simply as you look at the
> > K
> > points in the out file, Y component should only have the
> > coordinates
> > (0,y,0) which was not the case in 158.
>
> Do not know. Please provide all coordinates otherwise I cannot check,
> but if you have other systems where the coordinates are correct,
> probably this is a problem of your input.
>
> > 3. What is the most proper way to introduce the lattice
> > parameters
> > in such run. I tried celldm and a,b,c,cosab but same results.
>
> The two methods should be equivalent.
>
> > 4. Would changing the K points have any effect?
> > Thank you and looking forward to your thoughts and reply.
> > EL-abed
> > El-abed Haidar | Doctor of Philosophy (Science)
> > Condensed Matter Theory (CMT) Group| School of Physics
> > THE UNIVERSITY OF SYDNEY | NSW | 2006
> >
> >
> >
> > _______________________________________________
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>
> --
> Andrea Dal Corso Tel. 0039-040-3787428
> SISSA, Via Bonomea 265 Fax. 0039-040-3787249
> I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
>
>
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Andrea Dal Corso Tel. 0039-040-3787428
SISSA, Via Bonomea 265 Fax. 0039-040-3787249
I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
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