[Wannier] Wannier Digest, Vol 124, Issue 11

[Rajdeep Banerjee]

Dear Junfeng Qiao,
                            thanks a lot for your suggestion. That worked
just fine!

best regards,
Rajdeep Banerjee
PhD student
JNCASR, Bangalore
India

On Wed, May 23, 2018 at 3:30 PM, <wannier-request at lists.quantum-espresso.org
> wrote:

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>    1. Error: Unable to satisfy B1 (Rajdeep Banerjee)
>    2. Re: Error: Unable to satisfy B1 (Junfeng Qiao)
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> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 22 May 2018 18:02:47 +0530
> From: Rajdeep Banerjee <rajdeep.jzs at gmail.com>
> To: wannier at lists.quantum-espresso.org
> Subject: [Wannier] Error: Unable to satisfy B1
> Message-ID:
>         <CA+YfB7QM4tsvjaGts0fecSOQ3GJMQY2p-e9R9e09biXtChhftg at mail.gmail.
> com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear all,
>             I was trying to generate seedname.nnkp file and I am getting
> the following error:
>
> Unable to satisfy B1 with any of the first  12 shells
>  Your cell might be very long, or you may have an irregular MP grid
>  Try increasing the parameter search_shells in the win file (default=12)
>
> System:
> Orthorhombic unit cell with 14 Angstrom vacuum in z-direction.
>
> I have tried the following:
> 1. Increased the precision of the lattice parameters
> 2. Decreased tolerance kmesh_tol
>
> But the error persists. I am attaching the input file for your convenience.
> Thanks in advance!
>
> best regards,
> --
> Rajdeep Banerjee
> PhD student
> JNCASR, Bangalore
> India
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> ------------------------------
>
> Message: 2
> Date: Wed, 23 May 2018 08:50:40 +0800
> From: Junfeng Qiao <qiao0junfeng at gmail.com>
> To: wannier at lists.quantum-espresso.org
> Subject: Re: [Wannier] Error: Unable to satisfy B1
> Message-ID: <1662570.lcuBTUOixh at hzwtech>
> Content-Type: text/plain; charset="us-ascii"
>
> Hi Rajdeep,
>
> The lattice constant along the z-direction is much larger than x and y in
> your
> structure. As the the output suggested, you can increase search_shells to
> a
> much larger value. It worked for me.
>
> Junfeng Qiao
>
> On Tuesday, May 22, 2018 8:32:47 PM CST Rajdeep Banerjee wrote:
> > Dear all,
> >             I was trying to generate seedname.nnkp file and I am getting
> > the following error:
> >
> > Unable to satisfy B1 with any of the first  12 shells
> >  Your cell might be very long, or you may have an irregular MP grid
> >  Try increasing the parameter search_shells in the win file (default=12)
> >
> > System:
> > Orthorhombic unit cell with 14 Angstrom vacuum in z-direction.
> >
> > I have tried the following:
> > 1. Increased the precision of the lattice parameters
> > 2. Decreased tolerance kmesh_tol
> >
> > But the error persists. I am attaching the input file for your
> convenience.
> > Thanks in advance!
> >
> > best regards,
>
>
>
>
>
> ------------------------------
>
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> ------------------------------
>
> End of Wannier Digest, Vol 124, Issue 11
> ****************************************
>



-- 
Rajdeep Banerjee
PhD student
JNCASR, Bangalore
India
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