NO !!! NEVER again initialize. All your previous efforts are gone.
Just run:
save_lapw relaxed_4k-points (if not already done)
x kgen with as many k-points as you want.
runsp ... (first without -min, because most likely the forces will not
change with the bigger k-mesh).
Am 7/19/21 um 2:33 PM schrieb shamik chakrabarti:
Dear Prof. Blaha,
Thank you for your advice. However, I have few
queryes. For a big cell-like 56 atomic cell semiconductor, can I
consider 4 k points during structure optimization while 14 k-points
during energy calculation with the optimized structure (*the step 4*)?
If I really need to increase the k-points at the step 4 what should I
do?.an initialization with 14 k-points ??
with regards,
On Mon, 19 Jul 2021 at 15:30, Peter Blaha <pbl...@theochem.tuwien.ac.at
<mailto:pbl...@theochem.tuwien.ac.at>> wrote:
> (1) runsp_lapw -dm -orb -fc 1.0 -ec 0.0001 -min
> (2) Taking the optimized structure from the previous run, I have
started
> force minimization by min-j" runsp_lapw ......
> (3) I have copied the final structure as has been obtained in the
force
> minimization & take it to a different directory for simulating the
> energy of the compound.
> (4) By taking the force minimized structure I have run runsp_lapw
-dm
> -orb -fc 1.0 -ec 0.0001 -cc 0.0001
>
> Please suggest to me if I am doing something wrong.
Almost "everything".
ad 1) -dm not necessary (-orb will set it automatically); -min DOES
already a force minimization !!!
ad 2) completely unnecessary when you have -min in 1)
ad 3) from what you wrote, you only copied case.struct. I'd never do
that, see below.
ad 4) before you can runsp ..., what have you done ?? You need an
initialization with AFM setup, init_orb
What you should do (asuming you have a proper initialization):
1) runsp_lapw -orb -fc 1.0 -ec 0.0001 -min # check final forces,
otherwise rerun command 1)
2) save_lapw relaxed
In case you really want to run another scf in a new directory with the
relaxed structure:
3) mkdir new; cp relaxed.* new; cd new; restore_lapw relaxed
4) runsp_lapw -orb -fc 1.0 -ec 0.0001
step 4 should stop after 3 cycles.
>
> warm regards,
>
>
> On Mon, 19 Jul 2021 at 14:47, Peter Blaha
<pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>
> <mailto:pbl...@theochem.tuwien.ac.at
<mailto:pbl...@theochem.tuwien.ac.at>>> wrote:
>
> > I am working on a frustrated AFM
ordering in
> which
> > both the atom with spin up & spin down remains at the
octahedral
> site. I
> > have simulated the same structure with U=4 eV & which
works well.
> > However, when I shifted to U=6 eV the structure showed AFM
during
> > structure optimization while the magnetic moment didn't cancel
> when I go
> > for an SCF with the optimized structure.
>
> When you do "structure optimization (whatever you actually
mean by
> that
> ... ?)" you actually do for sure a scf calculation also for the
> optimized structure. So it seems to work....
>
> You did not explain what you have done at: "I go for an SCF
with the
> optimized structure".
> Apparently here you have done something which breaks AFM (it
is easy to
> get some arbitrary magnetic state in DFT+U when one is not
careful with
> dmat* or vorb* files)..
>
>
>
> >
> > with regards,
> >
> > On Mon, 19 Jul 2021 at 14:32, Laurence Marks
> <laurence.ma...@gmail.com <mailto:laurence.ma...@gmail.com>
<mailto:laurence.ma...@gmail.com <mailto:laurence.ma...@gmail.com>>
> > <mailto:laurence.ma...@gmail.com
<mailto:laurence.ma...@gmail.com>
> <mailto:laurence.ma...@gmail.com
<mailto:laurence.ma...@gmail.com>>>> wrote:
> >
> > Without the struct nobody can do more than guess.
> >
> > My guess. In spinel you have any octahedral & tetrahedral
> sites. You
> > put one spin (Up) on octahedral sites, and the other
(Dn) on
> > tetrahedral. This won't work.
> >
> > _____
> > Professor Laurence Marks
> > "Research is to see what everybody else has seen, and to
> think what
> > nobody else has thought", Albert Szent-Györgyi
> > www.numis.northwestern.edu
<http://www.numis.northwestern.edu>
<http://www.numis.northwestern.edu <http://www.numis.northwestern.edu>>
> <http://www.numis.northwestern.edu
<http://www.numis.northwestern.edu>
<http://www.numis.northwestern.edu <http://www.numis.northwestern.edu>>>
> >
> > On Mon, Jul 19, 2021, 03:23 shamik chakrabarti
> > <shamik15041...@gmail.com
<mailto:shamik15041...@gmail.com> <mailto:shamik15041...@gmail.com
<mailto:shamik15041...@gmail.com>>
> <mailto:shamik15041...@gmail.com
<mailto:shamik15041...@gmail.com> <mailto:shamik15041...@gmail.com
<mailto:shamik15041...@gmail.com>>>>
> wrote:
> >
> > Dear Wien2k users,
> >
> > I was running AFM calculation
of a
> spinel
> > compound by flipping the spin in case.inst & by
running spin
> > polarize calculation. During structure
optimization, the AFM
> > structure appears well with zero moments per unit
cell.
> However,
> > when I have started an SCF by taking the
> optimized structure the
> > calculation converges in 50 iterations with a
moment ~ 8
> muB/per
> > unit cell. Also, the atoms which are connected
with AFM
> ordering
> > do not show equal moments with opposite
directions. The
> > moment of an atom is 2.7muB while the atom
connected with AFM
> > ordering showed a moment of -0.77 muB.
> >
> > The convergence criteria was set as: -ec 0.0001, -cc
> 0.0001, fc
> > 1.0 & the calculation converges in 50 iterations.
> >
> > I have set 14 k-points for 56 atomic cells & also
using GGA+U
> > with U=6 eV for the TM atom.
> >
> > Any response in this regard will be helpful for us.
> >
> > Thanks in advance,
> >
> > with regards,
> > --
> > Dr. Shamik Chakrabarti
> > Research Fellow
> > Department of Physics
> > Indian Institute of Technology Patna
> > Bihta-801103
> > Patna
> > Bihar, India
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> >
> >
> >
> > --
> > Dr. Shamik Chakrabarti
> > Research Fellow
> > Department of Physics
> > Indian Institute of Technology Patna
> > Bihta-801103
> > Patna
> > Bihar, India
> >
> > _______________________________________________
> > Wien mailing list
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> >
>
> --
> Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060
Vienna
> Phone: +43-1-58801-165300 Email:
peter.bl...@tuwien.ac.at <mailto:peter.bl...@tuwien.ac.at>
> <mailto:peter.bl...@tuwien.ac.at
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>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
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--
Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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