[Thermo_pw-forum] Thermo_pw-forum Digest, Vol 3, Issue 9
Andrea Dal Corso
dalcorso at sissa.it
Fri Aug 21 15:05:13 CEST 2020
On Fri, 2020-08-21 at 02:47 +0000, El-abed Haidar wrote:
> 5- For monoclinic systems the parameter npx is offered. What is it
> exactly? Because in the tutorial, it does not offer how should I
> increase it or decrease it? What determines that number?
The code checks all vectors G=n1 b1 + n2 b2 to find the shortests ones.
The Brillouin zone is obtained by bisecting these G vectors.
npx determines the maximum n1 and n2 that are tried. If it is too small
the BZ could be wrong, but the code checks if this is the case and
stops saying to increase npx.
> 6- I tried to increase the ratio c/a to 2 orders for example in 158
> from 1.3 to 130 which means the c component in the ATOMIC_POSITIONS
> crystal should be divided by 100. I would get the error Error in
> routine thermo_setup (1): internal path not available. i tried
> only 10 and got the same result as 1.3.
> I am happy if it works on ibrav 14 but i just have to know why
> because based on my parameters it is clearly a ibrav 12 system.
> Sorry for the multiple questions but I just want to know why this
> system did not act as a monoclinic system unlike 233 and 769.
>
The path for ibrav 14 is not implemented you need to give it
explicitely.
Andrea
> Thank you and looking forward to your reply.
> EL-abed
>
>
>
> ________________________________
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> Subject: Thermo_pw-forum Digest, Vol 3, Issue 9
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> 1. Re: Thermo_pw-forum Digest, Vol 3, Issue 7 (El-abed Haidar)
>
>
> -------------------------------------------------------------------
> ---
>
> Message: 1
> Date: Thu, 20 Aug 2020 11:33:05 +0000
> From: El-abed Haidar <ehai2584 at uni.sydney.edu.au>
> To: "thermo_pw-forum at lists.quantum-espresso.org"
> <thermo_pw-forum at lists.quantum-espresso.org>
> Subject: Re: [Thermo_pw-forum] Thermo_pw-forum Digest, Vol 3, Issue 7
> Message-ID:
> <
> SYAPR01MB247904DED88B6490582D8F76D45A0 at SYAPR01MB2479.ausprd01.prod.outlook.com
> >
>
> Content-Type: text/plain; charset="us-ascii"
>
> 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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