Re: [Wien] Ghost band error in SnS2 continued....

[shamik chakrabarti]

Dear Prof. Laurence, Prof. Gerhard & Prof. Peter,

  Thank you so much for your valuable
advices. I will try all the options & will let you know the results within
a few days.

with best regards,

On Wed, 29 Jan 2020 at 00:59, Peter Blaha 
wrote:

> First of all, the VASP gaps of bulk SnS2 are 1.91 eV, not 2.1 as you are
> writing ?
>
>
> Then there are other VASP papers, which report different results, in
> particular different structural parameters:
>
> (Phys. Chem. Chem. Phys., 2016, 18, 318)
> a=3.693 c=11.680   gap:   1.91
>
> https://doi.org/10.1016/j.actamat.2014.03.042:
> a = 3.518 Å, c = 5.844 Å),  gap 1.92 eV  (also PBE+U(9 eV !!
>
> SnS2 is a layered material and all VASP papers used a DFT-D2 (+U)
> approach. It could be that your Sn position is quite different from
> theirs ???
>
> PS: I would not reduce the RMTs. You will make the effect of U even
> smaller with smaller RMTs.
>
> PPS:
> I'd use TB-mBJ or hybrid-DFT for band gaps- but you said, band gaps are
> not your focus, but the voltage of LiSnO2.
>
> For this you need good structural parameters AND good cohesive energies.
>
> I'd use a vdW-functional (for instance rev-vdW-DF2, see our paper) to
> optimize the structure and also the SCAN meta-GGA for the energies (the
> formation energy determines the Voltage).
>
>
> On 1/28/20 3:11 PM, shamik chakrabarti wrote:
> >
> > Dear  Professor Laurence and wien2k users,
> >
> >with reference to my earlier mail
> > on SnS2, I have checked the change in RMT (for avoiding Ghostband) with
> > U and corresponding band gap. The details are as follows;
> >
> > U = 7 eV  RMT reduction 6% Band gap = 1.460 eV
> > U = 8 eV  RMT reduction 15%Band gap= 1.475 eV
> > U= 9 eV   RMT reduction 30%Band gap = 1.512 eV
> >
> > I have not able to reproduce the band gap ~ 2.1 eV as computed
> > earlier using Vasp (Phys. Chem. Chem. Phys., 2016, 18, 318). Also,
> > whether 30% reduction of RMT  is acceptable???
> >
> > Looking forward to further guidance from you.
> >
> > with regards,
> >
> > --
> > Dr. Shamik Chakrabarti
> > Research Fellow
> > Department of Physics
> > Indian Institute of Technology Patna
> > Bihta-801103
> > Patna
> > Bihar, India
> >
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >
>
> --
>
>P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
> --
> ___
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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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[Wien] Ask for help

[Siham Malki]

  Dear Pavel,
Thank for your reply,
In the dielectric function expression the wave vector of light q is much
smaller than any typical wave vector of electrons in the system, it can be
evaluated for small  q by k · p perturbation theory.(check this reference
please ;AMBROSCH-DRAXL, Claudia et SOFO, Jorge O. Linear optical properties
of solids within the full-potential linearized augmented planewave
method. *Computer
physics communications*, 2006, vol. 175, no 1, p. 1-14.)
I want know these values of wave vector of light q .
Best regards
Siham



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Re: [Wien] Ask for help

[Peter Blaha]

Optic can calculate only the q=0 dielectric function.

The full dielectric function eps(omega,q) is available only in the GW 
code. (see unsupported software at www.wien2k.at


Am 28.01.2020 um 13:43 schrieb Siham Malki:

Dear All,
I calculated the dielectric function with Wien2k, so i obtained this 
function vs energie , i need to know how to change the wave vector of 
light q for determine the variation of the dielectric function as 
function the wave vector q. Can you help me please.

Best regards



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--
--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: 
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Re: [Wien] Is calculating the chemical shielding (orbital part) in paramagnetic system using x_nmr_lapw available ? x_nmr_lapw? lapwdm? DIPAN?

[Peter Blaha]

So you seem to look for Na or Li-NMR results ?

For a spin-polarized case, x_nmr needs -up or -dn
But I do not remember, if we ever tried it, but in principle it should work.
If it is a Li+ or Na+ it will be very similar to the reference material 
and not provide the main effect.


In any case, you seem to look for a transfered hyperfine field and the 
main contribution will be the contact term (coming from the 4s TM atoms, 
reaching to the Na-nucleus. Check :HFFxxx in the scf file.


You can of course also calculate the dipol term using lapwdm (on a Na+ 
it should be very small) and the external dipol term using dipan (also 
here, my guess it that it is very small (check convergence with distance 
in dipan - a lattice sum is hard to converge in direct space), unless 
your structure has a very anisotropic environment around Na/Li.




Am 28.01.2020 um 16:38 schrieb 林敏:

Dear Prof. Peter Blaha,

Thank you very much for your reply.

Very sorry for confusing you.

Here, the paramagnetic system, I mean the open shell system or spin polarize 
calculation, specifically is transition metal oxide, which usually are 
insulator/semiconductor.

 From your reply, I still suppose that x_nmr doesn’t work for such system. The 
error message is no case.vsp file, while I have   case.vsp(up/dn).

About the dipole part, what I want to calculate is the hyperfine interaction 
between transition metal ions (TM) and observed nucleus (Li+/ Na+...), rather 
than TM nucleus themselves. The isotropic part is very easy done in normal SCF 
calculations. But the dipole part, can the magnetic field of TM be seen as 
external field for observed nucleus ? So I have to use DIPAN?
Right?

Best regards,

Min
———
Min Lin
2018 Ph. D student
Physical Chemistry
Chemistry Department Chemistry & College of Chemistry and Chemical Engineering
Xiamen University
China
e-mail: lin...@stu.xmu.edu.cn






On Jan 27, 2020, at 6:04 PM, 踢球者 <2236673...@qq.com> wrote:

Dear Wien experts,

Is calculating the chemical shielding (orbital part) in paramagnetic system 
using x_nmr_lapw available ?

I suppose not after reading the UG carefully.

I find that, there is a program in WIEN2k, lapwdm.

"RINDEX=3 LSINDEX=3:  is the orbital part of the hyperfine field at the nucleus 
(for a converged calculation at the very end)"
Is this for chemical shielding ?

By the way, in this program: RINDEX=3 LSINDEX=5:  is the spin dipolar part of the 
hyperfine field at the nucleus (for a converged calculation at the very end). Here, what is the 
difference between DIPAN program doing and "spin dipolar part of the hyperfine field" 
?

About the DIPAN. Why I have to input spin moments of atoms?  Why not 
calculating using spin density directly?

Best wishes,

Min


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--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: 
http://www.imc.tuwien.ac.at/tc_blaha- 


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Re: [Wien] Ghost band error in SnS2 continued....

[Peter Blaha]

First of all, the VASP gaps of bulk SnS2 are 1.91 eV, not 2.1 as you are 
writing ?



Then there are other VASP papers, which report different results, in 
particular different structural parameters:


(Phys. Chem. Chem. Phys., 2016, 18, 318)
a=3.693 c=11.680   gap:   1.91

https://doi.org/10.1016/j.actamat.2014.03.042:
a = 3.518 Å, c = 5.844 Å),  gap 1.92 eV  (also PBE+U(9 eV !!

SnS2 is a layered material and all VASP papers used a DFT-D2 (+U) 
approach. It could be that your Sn position is quite different from 
theirs ???


PS: I would not reduce the RMTs. You will make the effect of U even 
smaller with smaller RMTs.


PPS:
I'd use TB-mBJ or hybrid-DFT for band gaps- but you said, band gaps are 
not your focus, but the voltage of LiSnO2.


For this you need good structural parameters AND good cohesive energies.

I'd use a vdW-functional (for instance rev-vdW-DF2, see our paper) to 
optimize the structure and also the SCAN meta-GGA for the energies (the 
formation energy determines the Voltage).



On 1/28/20 3:11 PM, shamik chakrabarti wrote:


Dear  Professor Laurence and wien2k users,

                                       with reference to my earlier mail 
on SnS2, I have checked the change in RMT (for avoiding Ghostband) with 
U and corresponding band gap. The details are as follows;


U = 7 eV      RMT reduction 6%     Band gap = 1.460 eV
U = 8 eV      RMT reduction 15%    Band gap= 1.475 eV
U= 9 eV       RMT reduction 30%    Band gap = 1.512 eV

I have not able to reproduce the band gap ~ 2.1 eV as computed 
earlier using Vasp (Phys. Chem. Chem. Phys., 2016, 18, 318). Also, 
whether 30% reduction of RMT  is acceptable???


Looking forward to further guidance from you.

with regards,

--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India

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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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] Ghost band error in SnS2 continued....

[Peter Blaha]

Just to explain the mechanism how a U for "semicore" 3d states (Sn, but 
also Zn in ZnO or Ge, ...):



Usually, U shifts occupied d-states down by U/2 and unoccupied d-states 
up by U/2. This is the mechanism eg. in NiO.


However, for these fully occupied states, the effect of U is much 
smaller, since ther is no "reoccupation" possible.


Now: how can the gap, which is formed between O-2p states at the VBM and 
Sn-s states at the CBM be affected by a U for d states ??
The effect is very "indirect": The U localizes the d-semicore states 
even more, this leads to a better shielding of the nucleus as seen by 
the very diffuse 4s (for Zn) states, i.e. this means that these s states 
are less attracted by the nucleus and increase their energy. Thus the 
larger gap.


It is clearly not the correct physics, as even an exact DFT functional 
should not give you the proper gap as difference of VBM and CBM (without 
the xc-discontinuity), but might mimic it well if the U is chosen 
properly (and very large).


Am 28.01.2020 um 17:11 schrieb Laurence Marks:

An important point Peter pointed out to me some years ago.

Remember that electrons are dumb. They go where they want; we think 
about them as s,p,d etc. I suspect that your Sn d-states should be 
semi-core (-1.5Ryd) and largely uneffected by +U


What you (and perhaps your cited paper) are probably really doing is 
changing the tails of the S states that reach into the Sn RMT. These 
have the symmetry of d-states, so are counted as such and "see" the 
Hubbard term. This is not really correct physics, more a fudge to avoid 
have too much covalency.


On Tue, Jan 28, 2020 at 8:36 AM shamik chakrabarti 
mailto:shamik15041...@gmail.com>> wrote:


I want to simulate Li intercalation voltage in SnS2. But for that I
need to simulate pristine SnS2 properly

On Tue, Jan 28, 2020, 19:46 Laurence Marks mailto:laurence.ma...@gmail.com>> wrote:

Reducing the RMT by 30% is somewhat large.

The key question is what are you trying to do? Reproducing a
result with Vasp is not good science if that is your purpose.
Without that information I doubt that anyone can provide useful
advice

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think
what nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu 

On Tue, Jan 28, 2020, 08:11 shamik chakrabarti
mailto:shamik15041...@gmail.com>> wrote:


Dear  Professor Laurence and wien2k users,

                                       with reference to my
earlier mail on SnS2, I have checked the change in RMT (for
avoiding Ghostband) with U and corresponding band gap. The
details are as follows;

U = 7 eV      RMT reduction 6%     Band gap = 1.460 eV
U = 8 eV      RMT reduction 15%    Band gap= 1.475 eV
U= 9 eV       RMT reduction 30%    Band gap = 1.512 eV

I have not able to reproduce the band gap ~ 2.1 eV as
computed earlier using Vasp (Phys. Chem. Chem. Phys., 2016,
18, 318). Also, whether 30% reduction of RMT  is acceptable???

Looking forward to further guidance from you.

with regards,

-- 
Dr. Shamik Chakrabarti

Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Ghost band error in SnS2 continued....

[Fecher, Gerhard]

I guess that is caused by wrong lattice parameters,
with experimental values of a=3.638 AA and  c=5.88 AA one has already with pure 
GGA a band gap of 1.4 eV (optical gap about 2 eV)

I wonder why a U of 9 eV should be needed to increase the gap by only 0.6eV (if 
the indirect gap is 2 eV), seems there is something ill defined.

(Note that there are many experimental values given that are measured under 
pressure)

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence 
Marks [laurence.ma...@gmail.com]
Gesendet: Dienstag, 28. Januar 2020 16:45
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Ghost band error in SnS2 continued

I suggest looking into:

a) Whether experimentally this is a direct or indirect band-gap material. If it 
is an indirect gap, what that value is. The number in case.scf2* is the 
"minimum gap", not the sometimes larger direct gap. Trust experiment, do not 
just follow what someone else did.

b) Look at the DOS to see what the HOMO & LUMO states are, not just the gap.

c) From b), look at what the +U is doing. Is it pushing the d-bands lower, or 
the S higher? Use some deep core state as a reference (not simply the Fermi 
energy).

d) Try -eece. While it is similar to +U , it is not the same and might work 
better.

e) Try forcing the d-states into the core. For this you would use a larger RMT 
and instead of -6 use ".985" for your case. This will then use dstart to handle 
the tails of the states that are being forced into the core. This might work, 
although you will probably need to add a d linearization energy at something 
like 1.5 Ryd to avoid getting fake d-states (and ghostbands). This is somewhat 
advanced.

On Tue, Jan 28, 2020 at 8:36 AM shamik chakrabarti 
mailto:shamik15041...@gmail.com>> wrote:
I want to simulate Li intercalation voltage in SnS2. But for that I need to 
simulate pristine SnS2 properly

On Tue, Jan 28, 2020, 19:46 Laurence Marks 
mailto:laurence.ma...@gmail.com>> wrote:
Reducing the RMT by 30% is somewhat large.

The key question is what are you trying to do? Reproducing a result with Vasp 
is not good science if that is your purpose. Without that information I doubt 
that anyone can provide useful advice

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody else 
has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Tue, Jan 28, 2020, 08:11 shamik chakrabarti 
mailto:shamik15041...@gmail.com>> wrote:

Dear  Professor Laurence and wien2k users,

  with reference to my earlier mail on 
SnS2, I have checked the change in RMT (for avoiding Ghostband) with U and 
corresponding band gap. The details are as follows;

U = 7 eV  RMT reduction 6% Band gap = 1.460 eV
U = 8 eV  RMT reduction 15%Band gap= 1.475 eV
U= 9 eV   RMT reduction 30%Band gap = 1.512 eV

I have not able to reproduce the band gap ~ 2.1 eV as computed earlier using 
Vasp (Phys. Chem. Chem. Phys., 2016, 18, 318). Also, whether 30% reduction of 
RMT  is acceptable???

Looking forward to further guidance from you.

with regards,
[https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif]

--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Ghost band error in SnS2 continued....

[Laurence Marks]

An important point Peter pointed out to me some years ago.

Remember that electrons are dumb. They go where they want; we think about
them as s,p,d etc. I suspect that your Sn d-states should be semi-core
(-1.5Ryd) and largely uneffected by +U

What you (and perhaps your cited paper) are probably really doing is
changing the tails of the S states that reach into the Sn RMT. These have
the symmetry of d-states, so are counted as such and "see" the Hubbard
term. This is not really correct physics, more a fudge to avoid have too
much covalency.

On Tue, Jan 28, 2020 at 8:36 AM shamik chakrabarti 
wrote:

> I want to simulate Li intercalation voltage in SnS2. But for that I need
> to simulate pristine SnS2 properly
>
> On Tue, Jan 28, 2020, 19:46 Laurence Marks 
> wrote:
>
>> Reducing the RMT by 30% is somewhat large.
>>
>> The key question is what are you trying to do? Reproducing a result with
>> Vasp is not good science if that is your purpose. Without that information
>> I doubt that anyone can provide useful advice
>>
>> _
>> Professor Laurence Marks
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought", Albert Szent-Gyorgi
>> www.numis.northwestern.edu
>>
>> On Tue, Jan 28, 2020, 08:11 shamik chakrabarti 
>> wrote:
>>
>>>
>>> Dear  Professor Laurence and wien2k users,
>>>
>>>   with reference to my earlier mail
>>> on SnS2, I have checked the change in RMT (for avoiding Ghostband) with U
>>> and corresponding band gap. The details are as follows;
>>>
>>> U = 7 eV  RMT reduction 6% Band gap = 1.460 eV
>>> U = 8 eV  RMT reduction 15%Band gap= 1.475 eV
>>> U= 9 eV   RMT reduction 30%Band gap = 1.512 eV
>>>
>>> I have not able to reproduce the band gap ~ 2.1 eV as computed
>>> earlier using Vasp (Phys. Chem. Chem. Phys., 2016, 18, 318). Also,
>>> whether 30% reduction of RMT  is acceptable???
>>>
>>> Looking forward to further guidance from you.
>>>
>>> with regards,
>>>
>>> --
>>> Dr. Shamik Chakrabarti
>>> Research Fellow
>>> Department of Physics
>>> Indian Institute of Technology Patna
>>> Bihta-801103
>>> Patna
>>> Bihar, India
>>> ___
>>> Wien mailing list
>>> Wien@zeus.theochem.tuwien.ac.at
>>>
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>>>
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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Re: [Wien] Ghost band error in SnS2 continued....

[Laurence Marks]

N.B., and, as I have said before, use runsp_c which is for spin-polarized
but no net magnetic moment; it is twice as fast as runsp and often more
stable.

On Tue, Jan 28, 2020 at 9:45 AM Laurence Marks 
wrote:

> I suggest looking into:
>
> a) Whether experimentally this is a direct or indirect band-gap material.
> If it is an indirect gap, what that value is. The number in case.scf2* is
> the "minimum gap", not the sometimes larger direct gap. Trust experiment,
> do not just follow what someone else did.
>
> b) Look at the DOS to see what the HOMO & LUMO states are, not just the
> gap.
>
> c) From b), look at what the +U is doing. Is it pushing the d-bands lower,
> or the S higher? Use some deep core state as a reference (not simply the
> Fermi energy).
>
> d) Try -eece. While it is similar to +U , it is not the same and might
> work better.
>
> e) Try forcing the d-states into the core. For this you would use a larger
> RMT and instead of -6 use ".985" for your case. This will then use dstart
> to handle the tails of the states that are being forced into the core. This
> might work, although you will probably need to add a d linearization energy
> at something like 1.5 Ryd to avoid getting fake d-states (and ghostbands).
> This is somewhat advanced.
>
> On Tue, Jan 28, 2020 at 8:36 AM shamik chakrabarti <
> shamik15041...@gmail.com> wrote:
>
>> I want to simulate Li intercalation voltage in SnS2. But for that I need
>> to simulate pristine SnS2 properly
>>
>> On Tue, Jan 28, 2020, 19:46 Laurence Marks 
>> wrote:
>>
>>> Reducing the RMT by 30% is somewhat large.
>>>
>>> The key question is what are you trying to do? Reproducing a result with
>>> Vasp is not good science if that is your purpose. Without that information
>>> I doubt that anyone can provide useful advice
>>>
>>> _
>>> Professor Laurence Marks
>>> "Research is to see what everybody else has seen, and to think what
>>> nobody else has thought", Albert Szent-Gyorgi
>>> www.numis.northwestern.edu
>>>
>>> On Tue, Jan 28, 2020, 08:11 shamik chakrabarti 
>>> wrote:
>>>

 Dear  Professor Laurence and wien2k users,

   with reference to my earlier mail
 on SnS2, I have checked the change in RMT (for avoiding Ghostband) with U
 and corresponding band gap. The details are as follows;

 U = 7 eV  RMT reduction 6% Band gap = 1.460 eV
 U = 8 eV  RMT reduction 15%Band gap= 1.475 eV
 U= 9 eV   RMT reduction 30%Band gap = 1.512 eV

 I have not able to reproduce the band gap ~ 2.1 eV as computed
 earlier using Vasp (Phys. Chem. Chem. Phys., 2016, 18, 318). Also,
 whether 30% reduction of RMT  is acceptable???

 Looking forward to further guidance from you.

 with regards,

 --
 Dr. Shamik Chakrabarti
 Research Fellow
 Department of Physics
 Indian Institute of Technology Patna
 Bihta-801103
 Patna
 Bihar, India
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>>
>> 

Re: [Wien] Ghost band error in SnS2 continued....

[Laurence Marks]

I suggest looking into:

a) Whether experimentally this is a direct or indirect band-gap material.
If it is an indirect gap, what that value is. The number in case.scf2* is
the "minimum gap", not the sometimes larger direct gap. Trust experiment,
do not just follow what someone else did.

b) Look at the DOS to see what the HOMO & LUMO states are, not just the gap.

c) From b), look at what the +U is doing. Is it pushing the d-bands lower,
or the S higher? Use some deep core state as a reference (not simply the
Fermi energy).

d) Try -eece. While it is similar to +U , it is not the same and might work
better.

e) Try forcing the d-states into the core. For this you would use a larger
RMT and instead of -6 use ".985" for your case. This will then use dstart
to handle the tails of the states that are being forced into the core. This
might work, although you will probably need to add a d linearization energy
at something like 1.5 Ryd to avoid getting fake d-states (and ghostbands).
This is somewhat advanced.

On Tue, Jan 28, 2020 at 8:36 AM shamik chakrabarti 
wrote:

> I want to simulate Li intercalation voltage in SnS2. But for that I need
> to simulate pristine SnS2 properly
>
> On Tue, Jan 28, 2020, 19:46 Laurence Marks 
> wrote:
>
>> Reducing the RMT by 30% is somewhat large.
>>
>> The key question is what are you trying to do? Reproducing a result with
>> Vasp is not good science if that is your purpose. Without that information
>> I doubt that anyone can provide useful advice
>>
>> _
>> Professor Laurence Marks
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought", Albert Szent-Gyorgi
>> www.numis.northwestern.edu
>>
>> On Tue, Jan 28, 2020, 08:11 shamik chakrabarti 
>> wrote:
>>
>>>
>>> Dear  Professor Laurence and wien2k users,
>>>
>>>   with reference to my earlier mail
>>> on SnS2, I have checked the change in RMT (for avoiding Ghostband) with U
>>> and corresponding band gap. The details are as follows;
>>>
>>> U = 7 eV  RMT reduction 6% Band gap = 1.460 eV
>>> U = 8 eV  RMT reduction 15%Band gap= 1.475 eV
>>> U= 9 eV   RMT reduction 30%Band gap = 1.512 eV
>>>
>>> I have not able to reproduce the band gap ~ 2.1 eV as computed
>>> earlier using Vasp (Phys. Chem. Chem. Phys., 2016, 18, 318). Also,
>>> whether 30% reduction of RMT  is acceptable???
>>>
>>> Looking forward to further guidance from you.
>>>
>>> with regards,
>>>
>>> --
>>> Dr. Shamik Chakrabarti
>>> Research Fellow
>>> Department of Physics
>>> Indian Institute of Technology Patna
>>> Bihta-801103
>>> Patna
>>> Bihar, India
>>> ___
>>> Wien mailing list
>>> Wien@zeus.theochem.tuwien.ac.at
>>>
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>>>
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Re: [Wien] Is calculating the chemical shielding (orbital part) in paramagnetic system using x_nmr_lapw available ? x_nmr_lapw? lapwdm? DIPAN?

[林敏]

Dear Prof. Peter Blaha,

Thank you very much for your reply.

Very sorry for confusing you.

Here, the paramagnetic system, I mean the open shell system or spin polarize 
calculation, specifically is transition metal oxide, which usually are 
insulator/semiconductor.

From your reply, I still suppose that x_nmr doesn’t work for such system. The 
error message is no case.vsp file, while I have   case.vsp(up/dn).

About the dipole part, what I want to calculate is the hyperfine interaction 
between transition metal ions (TM) and observed nucleus (Li+/ Na+...), rather 
than TM nucleus themselves. The isotropic part is very easy done in normal SCF 
calculations. But the dipole part, can the magnetic field of TM be seen as 
external field for observed nucleus ? So I have to use DIPAN?
Right?

Best regards,

Min
———
Min Lin
2018 Ph. D student
Physical Chemistry 
Chemistry Department Chemistry & College of Chemistry and Chemical Engineering
Xiamen University
China
e-mail: lin...@stu.xmu.edu.cn





> On Jan 27, 2020, at 6:04 PM, 踢球者 <2236673...@qq.com> wrote:
> 
> Dear Wien experts, 
> 
> Is calculating the chemical shielding (orbital part) in paramagnetic system 
> using x_nmr_lapw available ?
> 
> I suppose not after reading the UG carefully.
> 
> I find that, there is a program in WIEN2k, lapwdm.
> 
> "RINDEX=3 LSINDEX=3:  is the orbital part of the hyperfine field at the 
> nucleus (for a converged calculation at the very end)"
> Is this for chemical shielding ?
> 
> By the way, in this program: RINDEX=3 LSINDEX=5:  is the spin dipolar part 
> of the hyperfine field at the nucleus (for a converged calculation at the 
> very end). Here, what is the difference between DIPAN program doing and "spin 
> dipolar part of the hyperfine field" ?
> 
> About the DIPAN. Why I have to input spin moments of atoms?  Why not 
> calculating using spin density directly?
> 
> Best wishes, 
> 
> Min

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Re: [Wien] Ghost band error in SnS2 continued....

[shamik chakrabarti]

I want to simulate Li intercalation voltage in SnS2. But for that I need to
simulate pristine SnS2 properly

On Tue, Jan 28, 2020, 19:46 Laurence Marks  wrote:

> Reducing the RMT by 30% is somewhat large.
>
> The key question is what are you trying to do? Reproducing a result with
> Vasp is not good science if that is your purpose. Without that information
> I doubt that anyone can provide useful advice
>
> _
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu
>
> On Tue, Jan 28, 2020, 08:11 shamik chakrabarti 
> wrote:
>
>>
>> Dear  Professor Laurence and wien2k users,
>>
>>   with reference to my earlier mail
>> on SnS2, I have checked the change in RMT (for avoiding Ghostband) with U
>> and corresponding band gap. The details are as follows;
>>
>> U = 7 eV  RMT reduction 6% Band gap = 1.460 eV
>> U = 8 eV  RMT reduction 15%Band gap= 1.475 eV
>> U= 9 eV   RMT reduction 30%Band gap = 1.512 eV
>>
>> I have not able to reproduce the band gap ~ 2.1 eV as computed
>> earlier using Vasp (Phys. Chem. Chem. Phys., 2016, 18, 318). Also,
>> whether 30% reduction of RMT  is acceptable???
>>
>> Looking forward to further guidance from you.
>>
>> with regards,
>>
>> --
>> Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
>> ___
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>>
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>> SEARCH the MAILING-LIST at:
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>>
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Re: [Wien] Ask for help

[Pavel Ondračka]

Dear Siham,

yes, you can get a full dielectric tensor from Wien2k, just select the
appropriate components in case.inop and case.injoint files.

If I remember correctly the orientation of the tensor is that the xx
direction of the dielectric tensor is in the direction of the a lattice
parameter, yy is in the plane defined by a and b lattice parameters
(and perpendicular to xx) and zz is perpendicular to yy and xx. So for
some arbitrary direction you will have to do the transformation
yourself.

Best regards
Pavel

On Tue, 2020-01-28 at 13:43 +0100, Siham Malki wrote:
> Dear All,
> I calculated the dielectric function with Wien2k, so i obtained this
> function vs energie , i need to know how to change the wave vector of
> light q for determine the variation of the dielectric function as
> function the wave vector q. Can you help me please.
> Best regards
> 
> 
> 
>Sender notified by 
> Mailtrack 28/01/20 à 13:42:52   
> 
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Re: [Wien] Ghost band error in SnS2 continued....

[Laurence Marks]

Reducing the RMT by 30% is somewhat large.

The key question is what are you trying to do? Reproducing a result with
Vasp is not good science if that is your purpose. Without that information
I doubt that anyone can provide useful advice

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Tue, Jan 28, 2020, 08:11 shamik chakrabarti 
wrote:

>
> Dear  Professor Laurence and wien2k users,
>
>   with reference to my earlier mail on
> SnS2, I have checked the change in RMT (for avoiding Ghostband) with U and
> corresponding band gap. The details are as follows;
>
> U = 7 eV  RMT reduction 6% Band gap = 1.460 eV
> U = 8 eV  RMT reduction 15%Band gap= 1.475 eV
> U= 9 eV   RMT reduction 30%Band gap = 1.512 eV
>
> I have not able to reproduce the band gap ~ 2.1 eV as computed
> earlier using Vasp (Phys. Chem. Chem. Phys., 2016, 18, 318). Also,
> whether 30% reduction of RMT  is acceptable???
>
> Looking forward to further guidance from you.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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>
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[Wien] Ghost band error in SnS2 continued....

[shamik chakrabarti]

Dear  Professor Laurence and wien2k users,

  with reference to my earlier mail on
SnS2, I have checked the change in RMT (for avoiding Ghostband) with U and
corresponding band gap. The details are as follows;

U = 7 eV  RMT reduction 6% Band gap = 1.460 eV
U = 8 eV  RMT reduction 15%Band gap= 1.475 eV
U= 9 eV   RMT reduction 30%Band gap = 1.512 eV

I have not able to reproduce the band gap ~ 2.1 eV as computed
earlier using Vasp (Phys. Chem. Chem. Phys., 2016, 18, 318). Also, whether
30% reduction of RMT  is acceptable???

Looking forward to further guidance from you.

with regards,

-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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[Wien] Ask for help

[Siham Malki]

Dear All,
I calculated the dielectric function with Wien2k, so i obtained this
function vs energie , i need to know how to change the wave vector of light
q for determine the variation of the dielectric function as function the
wave vector q. Can you help me please.
Best regards



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Re: [Wien] allocating number of cores to a job

[Laurence Marks]

1) From your email it appears that someone else installed Wien2K version
19, and they are no longer around/available. The people in Vienna are
fairly lax, so I will ask -- do you have a license to use it?

2) Do "ls $WIENROOT/lapw1_mpi" to see if the mpi version is present. If so
you will need to read the Makefile to determine what mpirun it was compiled
for. You will also need to read it to determine if it was compiled with
openmp and what blas/lapack.

3) Did you add "-p" to the run options?

4) Please reread the user guide carefully to understand how to do parallel
calculations.

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Tue, Jan 28, 2020, 03:52 Ali Baghizhadeh  wrote:

> Dear Wien Users
>
> I am running spin polarized calculations in a hexagonal system, on a
> machine with AMD Threadripper, 64 processors (one thread per core), linux
> system, gfortran compiler. The Wien2K was installed with parallel option
> (no idea which one, as in manual 3 options are introduced). When I did run
> calculations with K-mesh: 5x5x3 (12 K points), RKmax:-6.5, only 4 cores
> were used. As said in the manual and mailing list, I added 16 lines of
> “1:localhost” which you can see the content of .machines file below,
> assuming that the calculation will run on 16 cores. But again 4 cores were
> used.
>
> I wish to get some comments how to dedicate certain number of cores to a
> specific job.
>
> Thank you in advance.
>
>
>
> *Ali Baghi zadeh*
>
> *Postdoctoral fellow*
>
> *CICECO Institute of Materials, University of Aveiro*
>
> *Portugal   *
>
>
>
> The .machines file in the folder I have saved my structural file and
> performing calculations.
>
> # .machines is the control file for parallel execution. Add lines like
>
> #
>
> #   speed:machine_name
>
> #
>
> # for each machine specifying there relative speed. For mpi
> parallelization use
>
> #
>
> #   speed:machine_name:1 machine_name:1
>
> #   lapw0:machine_name:1 machine_name:1
>
> #
>
> # further options are:
>
> #
>
> #   granularity:number (for loadbalancing on irregularly used machines)
>
> #   residue:machine_name  (on shared memory machines)
>
> #   extrafine (to distribute the remaining k-points one after the
> other)
>
> #
>
> # granularity sets the number of files that will be approximately
>
> # be generated by each processor; this is used for load-balancing.
>
> # On very homogeneous systems set number to 1
>
> # if after distributing the k-points to the various machines residual
>
> # k-points are left, they will be distributed to the
> residual-machine_name.
>
> #
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> granularity:1
>
> extrafine:1
>
> #
>
> # Uncomment for specific OMP-parallelization (overwriting a global
> OMP_NUM_THREADS)
>
> #
>
> #omp_global:4
>
> # or use program-specific parallelization:
>
> #omp_lapw0:4
>
> #omp_lapw1:4
>
> #omp_lapw2:4
>
> #omp_lapwso:4
>
> #omp_dstart:4
>
> #omp_sumpara:4
>
> #omp_nlvdw:4
>
>
>
> Also in the file , “parallel options”, I see following information:
>
>
>
> setenv TASKSET "no"
>
> if ( ! $?USE_REMOTE ) setenv USE_REMOTE 0
>
> if ( ! $?MPI_REMOTE ) setenv MPI_REMOTE 0
>
> setenv WIEN_GRANULARITY 1
>
> setenv DELAY 0.1
>
> setenv SLEEPY 1
>
> setenv WIEN_MPIRUN "mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_"
>
> setenv CORES_PER_NODE 1
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>
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Re: [Wien] allocating number of cores to a job

[Peter Blaha]

Are you sure you have 12 k-points  in case.klist. Please check.

Of course, with 12 k-points you can only use 12 k-parallel jobs (and not 
16). If you have 12 k-points, it should run 12 fold k-parallel.


How did you find out that only 4 cores were used ???
Check with "top" and your case.dayfile

PS: The most simple way to further utilize your big machine is to 
uncomment the line:


#omp_global:4

Then each k-parallel job will use (up to) 4 cores and you should see a 
further speedup of a factor of about 3.


For bigger cases (we don't know how many atoms/cell you have), 
mpi-parallelization could also be very useful.


You need to read the usersguide (help_lapw) - parallelization

On 1/28/20 10:51 AM, Ali Baghizhadeh wrote:

Dear Wien Users

I am running spin polarized calculations in a hexagonal system, on a 
machine with AMD Threadripper, 64 processors (one thread per core), 
linux system, gfortran compiler. The Wien2K was installed with parallel 
option (no idea which one, as in manual 3 options are introduced). When 
I did run calculations with K-mesh: 5x5x3 (12 K points), RKmax:-6.5, 
only 4 cores were used. As said in the manual and mailing list, I added 
16 lines of “1:localhost” which you can see the content of .machines 
file below, assuming that the calculation will run on 16 cores. But 
again 4 cores were used.


I wish to get some comments how to dedicate certain number of cores to a 
specific job.


Thank you in advance.

//

/Ali Baghi zadeh/

/Postdoctoral fellow/

/CICECO Institute of Materials, University of Aveiro/

/Portugal /

The .machines file in the folder I have saved my structural file and 
performing calculations.


# .machines is the control file for parallel execution. Add lines like

#

#   speed:machine_name

#

# for each machine specifying there relative speed. For mpi 
parallelization use


#

#   speed:machine_name:1 machine_name:1

#   lapw0:machine_name:1 machine_name:1

#

# further options are:

#

#   granularity:number (for loadbalancing on irregularly used machines)

#   residue:machine_name  (on shared memory machines)

#   extrafine (to distribute the remaining k-points one after 
the other)


#

# granularity sets the number of files that will be approximately

# be generated by each processor; this is used for load-balancing.

# On very homogeneous systems set number to 1

# if after distributing the k-points to the various machines residual

# k-points are left, they will be distributed to the residual-machine_name.

#

1:localhost

1:localhost

1:localhost

1:localhost

1:localhost

1:localhost

1:localhost

1:localhost

1:localhost

1:localhost

1:localhost

1:localhost

1:localhost

1:localhost

1:localhost

1:localhost

granularity:1

extrafine:1

#

# Uncomment for specific OMP-parallelization (overwriting a global 
OMP_NUM_THREADS)


#

#omp_global:4

# or use program-specific parallelization:

#omp_lapw0:4

#omp_lapw1:4

#omp_lapw2:4

#omp_lapwso:4

#omp_dstart:4

#omp_sumpara:4

#omp_nlvdw:4

Also in the file , “parallel options”, I see following information:

setenv TASKSET "no"

if ( ! $?USE_REMOTE ) setenv USE_REMOTE 0

if ( ! $?MPI_REMOTE ) setenv MPI_REMOTE 0

setenv WIEN_GRANULARITY 1

setenv DELAY 0.1

setenv SLEEPY 1

setenv WIEN_MPIRUN "mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_"

setenv CORES_PER_NODE 1


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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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
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[Wien] allocating number of cores to a job

[Ali Baghizhadeh]

Dear Wien Users
I am running spin polarized calculations in a hexagonal system, on a machine 
with AMD Threadripper, 64 processors (one thread per core), linux system, 
gfortran compiler. The Wien2K was installed with parallel option (no idea which 
one, as in manual 3 options are introduced). When I did run calculations with 
K-mesh: 5x5x3 (12 K points), RKmax:-6.5, only 4 cores were used. As said in the 
manual and mailing list, I added 16 lines of "1:localhost" which you can see 
the content of .machines file below, assuming that the calculation will run on 
16 cores. But again 4 cores were used.
I wish to get some comments how to dedicate certain number of cores to a 
specific job.
Thank you in advance.

Ali Baghi zadeh
Postdoctoral fellow
CICECO Institute of Materials, University of Aveiro
Portugal

The .machines file in the folder I have saved my structural file and performing 
calculations.
# .machines is the control file for parallel execution. Add lines like
#
#   speed:machine_name
#
# for each machine specifying there relative speed. For mpi parallelization use
#
#   speed:machine_name:1 machine_name:1
#   lapw0:machine_name:1 machine_name:1
#
# further options are:
#
#   granularity:number (for loadbalancing on irregularly used machines)
#   residue:machine_name  (on shared memory machines)
#   extrafine (to distribute the remaining k-points one after the other)
#
# granularity sets the number of files that will be approximately
# be generated by each processor; this is used for load-balancing.
# On very homogeneous systems set number to 1
# if after distributing the k-points to the various machines residual
# k-points are left, they will be distributed to the residual-machine_name.
#
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
granularity:1
extrafine:1
#
# Uncomment for specific OMP-parallelization (overwriting a global 
OMP_NUM_THREADS)
#
#omp_global:4
# or use program-specific parallelization:
#omp_lapw0:4
#omp_lapw1:4
#omp_lapw2:4
#omp_lapwso:4
#omp_dstart:4
#omp_sumpara:4
#omp_nlvdw:4

Also in the file , "parallel options", I see following information:

setenv TASKSET "no"
if ( ! $?USE_REMOTE ) setenv USE_REMOTE 0
if ( ! $?MPI_REMOTE ) setenv MPI_REMOTE 0
setenv WIEN_GRANULARITY 1
setenv DELAY 0.1
setenv SLEEPY 1
setenv WIEN_MPIRUN "mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_"
setenv CORES_PER_NODE 1
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Re: [Wien] "LAPW2: semicore band-ranges too large" error in LSDA+SO

[Peter Blaha]

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@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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
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