[Wien] "LAPW2: semicore band-ranges too large" error in LSDA+SO
Dibyendu DEY
ddey3 at asu.edu
Mon Feb 3 03:51:11 CET 2020
Dear Prof. Blaha,
Thank you so much for your suggestion. It worked.
Yes, the system symmetry has been reduced, and the number of non-equivalent
atoms increases with 1 0 0 magnetization direction.
I am using WIEN2k_18.2.
Yours sincerely,
Dibyendu
On Thu, Jan 30, 2020 at 1:23 AM Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:
> Are you using the most recent WIEN2k version ?
>
> There were a couple of bugs fixed in symmetso and init_so.
>
> Anyway, with this magnetization direction your symmetry has been reduced
> and maybe even the number of non-equivalent atoms has been increased.
>
> I suggest that AFTER init_so (spin-polarized !), you:
>
> rm case.inst
> instgen (maybe with -ask)
> x lstart
> x dstart; x dstart -up; x dstart -dn
> runsp
> save ...
> runsp -so
> save
> runsp -so -orb
>
>
> On 1/29/20 8:05 PM, Dibyendu DEY wrote:
> > Dear Prof. Blaha,
> >
> > Thanks for your response.
> > I have tried the procedure you mentioned in your earlier mail, but I am
> > getting the same error if I choose the magnetization axis 1 0 0.
> >
> > With regards,
> > Dibyendu
> >
> > On Tue, Jan 28, 2020 at 1:55 AM Peter Blaha
> > <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>>
> wrote:
> >
> > I suggest you move the saved lsda calculation (no so) to a new
> > directory, restore it and do the init_so with the correct
> magnetization
> > direction again.
> >
> >
> > On 1/27/20 9:37 PM, Dibyendu DEY wrote:
> > > Dear Wien2k users,
> > >
> > > Recently, I performed DFT calculations on VI3 monolayer in
> > Wien2k-18.2.
> > >
> > > With spin-orbit coupling, if I choose the magnetization axis
> > along 0 0 1
> > > (easy axis), LSDA+SO, and LSDA+SO+U calculations run perfectly
> > without
> > > any error, and I get desirable values of the magnetic (1.87
> > \mu_B) and
> > > orbital moments (-1.08 \mu_B) at the V site. However, if I choose
> > the
> > > magnetization axis to be 1 0 0, LSDA+SO calculations stop with the
> > > following error at the beginning.
> > >
> > > LAPW2: semicore band-ranges too large
> > > cp: cannot stat ‘.in.tmp’: No such file or directory
> > > set: No match.
> > >
> > > We found large QTL-B values cause this problem. I changed the
> energy
> > > parameters for the respective atom and L value in case.in1 file,
> > but I
> > > could not able to resolve the issue.
> > >
> > > Original case.struct and case.in1 files have been attached.
> > > In calculations, RKmax value was set to 7.0.
> > >
> > > Any suggestions in this regard would be appreciated.
> > >
> > > With best regards,
> > > Dibyendu
> > > --
> > > *Dibyendu Dey
> > > Postdoctoral Research Scholar
> > > **Department of Physics, Arizona State University *
> > > *Tempe, AZ 85287, United States*
> > > *Ph: +1-480-427-9970**| Personal Email: dibyendu.bkp at gmail.com
> > <mailto:dibyendu.bkp at gmail.com>
> > > <mailto:dibyendu.bkp at gmail.com <mailto:dibyendu.bkp at gmail.com>>*
> > >
> > > _______________________________________________
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> >
> > --
> >
> > P.Blaha
> >
> --------------------------------------------------------------------------
> > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> > Email: blaha at theochem.tuwien.ac.at
> > <mailto:blaha at theochem.tuwien.ac.at> WIEN2k: http://www.wien2k.at
> > WWW: http://www.imc.tuwien.ac.at/TC_Blaha
> >
> --------------------------------------------------------------------------
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> >
> >
> > --
> > *Dibyendu Dey
> > Postdoctoral Research Scholar
> > **Department of Physics, Arizona State University *
> > *Tempe, AZ 85287, United States*
> > *Ph: +1-480-427-9970**| Personal Email: dibyendu.bkp at gmail.com
> > <mailto:dibyendu.bkp at gmail.com>*
> >
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> >
>
> --
>
> P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
> WWW: http://www.imc.tuwien.ac.at/TC_Blaha
> --------------------------------------------------------------------------
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--
*Dibyendu DeyPostdoctoral Research Scholar**Department of Physics, Arizona
State University *
*Tempe, AZ 85287, United States*
*Ph: +1-480-427-9970** | Personal Email: dibyendu.bkp at gmail.com
<dibyendu.bkp at gmail.com>*
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