[Thermo_pw-forum] Thermo_pw-forum Digest, Vol 3, Issue 7

Fri Aug 21 01:39:35 CEST 2020

Thank you very much for the reply.

  1.  I did not see them via email but found them in the archive list. Not sure why ☹
  2.  As for your suggestions, even though I still believe it is monoclinic I tried ibrav =14 using same celldm(1,2,3,4,5,6) with 4 and 5 equal to zero. But it did not work(“Error in routine thermo_setup (1):internal path not available”).  Could you try to tell me what I did wrong?
  3.  B2 is always the reciprocal in single monoclinic. It is written in your manual and the math proves it right. I would have sent it here but there is memory limit for each email.
  4.  My only option now is to switch to ibrav 14 could you kindly test either one of the systems to work with ibrav 14 because I tried everything I could and got the same error.
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: El-abed Haidar<mailto:ehai2584 at uni.sydney.edu.au>
Sent: Thursday, 20 August 2020 9:33 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

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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