date:20190808

Re: [Wien] metal or semiconductor

2019-08-08 Thread Wien2k User

we have not 4f-Nb states in DOS

Le jeu. 8 août 2019 à 11:53, Laurence Marks  a
écrit :

> What about the 4f?
>
> ---
> Prof Laurence Marks
> "Research is to see what everyone else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu
>
> On Thu, Aug 8, 2019, 17:42 Wien2k User  wrote:
>
>> I'm sorry for the mistake but the element is the Niobium (Nb) with 4d
>> partially filled states
>>
>> Le jeu. 8 août 2019 à 07:22, Peter Blaha 
>> a écrit :
>>
>>> Nd does not have 3d valence states.
>>>
>>> Am 07.08.2019 um 22:35 schrieb Wien2k User:
>>> > Dear Prof. Peter BLAHA
>>> >
>>> > Thank you for all these explanations
>>> >
>>> > for our system, the gap is built by 3d-states of Neodymium only
>>> >
>>> > within GGA+U, Fermi level passes through the top of the valence band
>>> > with the presence of a band overlap between 3d states. But by adding
>>> > mBJ, the level shifts to the top of the valence band with acreationof
>>> a
>>> > band-gap
>>> >
>>> > We have considered thta mBJ is more suitable for our system, but we
>>> are
>>> > still waiting for comments from you
>>> >
>>> > Thanks again
>>> >
>>> >
>>> >
>>> > Le mer. 7 août 2019 à 20:38, Peter Blaha >> > > a écrit :
>>> >
>>> > GGA+U affects only the position of the correlated electrons (3d
>>> band or
>>> > 4f, ..), but not of the delocalized states (eg. Ni-4s band in NiO)
>>> >
>>> > Therefore you cannot get the correct gap in NiO with GGA+U,
>>> because the
>>> > Ni-4s states limit the size of the gap, even when you split the
>>> d-band
>>> > by an enormous U.
>>> >
>>> > mBJ also affects the Ni-4s states and shift it up, so that the gap
>>> is
>>> > correct.
>>> >
>>> > On the other hand, for 4f systems, mBJ can be too "weak" to open a
>>> gap.
>>> >
>>> > Since we do not know your compound, we cannot say anything
>>> concrete,
>>> > but: yes, there is a possibility that GGA+U still gives a metal
>>> while
>>> > mBJ gives a semiconductor.
>>> >
>>> >
>>> >
>>> > Am 07.08.2019 um 19:39 schrieb Wien2k User:
>>> >  > Dear Prof.Laurence Marks
>>> >  > thank you very much for your reply
>>> >  >
>>> >  > my scientific reasoning is the following;
>>> >  > i noticed that mbj and GGA+U give almost the same band topology
>>> > except
>>> >  > that mBJ caused a band shift that showed semiconductor behavior,
>>> >  > i think that mBJ is better suited to describe band-gaps than
>>> > GGA+U, i
>>> >  > think the material is semiconductor
>>> >  >
>>> >  > I still have a confirmation or another explanation
>>> >  >
>>> >  > Le mer. 7 août 2019 à 19:30, Laurence Marks
>>> > mailto:laurence.ma...@gmail.com>
>>> >  > >> > >> a écrit :
>>> >  >
>>> >  > A good question which nobody can answer for you. These
>>> > questions are
>>> >  > why we do science.
>>> >  >
>>> >  > _
>>> >  > 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 Wed, Aug 7, 2019, 18:22 Wien2k User <
>>> wien2k.u...@gmail.com
>>> > 
>>> >  > >> > >> wrote:
>>> >  >
>>> >  > Dear Wien2k users;
>>> >  >
>>> >  >
>>> >  > after GGA+U+SOC calculation,  I found that the studied
>>> > material
>>> >  > is a metal ( even for a large value of Ueff ) but when I
>>> > redid
>>> >  > another calculation with mBJ based on GGA+U+SOC
>>> >  > {mbj(GGA+U+SOC)}, I found a semiconductor.
>>> >  >
>>> >  > Which of these two behaviors is the most correct?
>>> >  > ___
>>> >  > Wien mailing list
>>> >  > Wien@zeus.theochem.tuwien.ac.at
>>> > 
>>> >  > >> > >
>>> >  >
>>> >
>>> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=8jjendLnW4pTRLRAFSiEHRNKc7Rm4mBZIWlP5bLHpyU=CY4MRCXzXg-Rf6vqAoruCrdbxKMgnjfD7ePlMpLIC4o=
>>> >  > SEARCH the MAILING-LIST at:
>>> >  >
>>> >
>>>

Re: [Wien] metal or semiconductor

2019-08-08 Thread Laurence Marks

What about the 4f?

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

On Thu, Aug 8, 2019, 17:42 Wien2k User  wrote:

> I'm sorry for the mistake but the element is the Niobium (Nb) with 4d
> partially filled states
>
> Le jeu. 8 août 2019 à 07:22, Peter Blaha  a
> écrit :
>
>> Nd does not have 3d valence states.
>>
>> Am 07.08.2019 um 22:35 schrieb Wien2k User:
>> > Dear Prof. Peter BLAHA
>> >
>> > Thank you for all these explanations
>> >
>> > for our system, the gap is built by 3d-states of Neodymium only
>> >
>> > within GGA+U, Fermi level passes through the top of the valence band
>> > with the presence of a band overlap between 3d states. But by adding
>> > mBJ, the level shifts to the top of the valence band with acreationof a
>> > band-gap
>> >
>> > We have considered thta mBJ is more suitable for our system, but we are
>> > still waiting for comments from you
>> >
>> > Thanks again
>> >
>> >
>> >
>> > Le mer. 7 août 2019 à 20:38, Peter Blaha > > > a écrit :
>> >
>> > GGA+U affects only the position of the correlated electrons (3d
>> band or
>> > 4f, ..), but not of the delocalized states (eg. Ni-4s band in NiO)
>> >
>> > Therefore you cannot get the correct gap in NiO with GGA+U, because
>> the
>> > Ni-4s states limit the size of the gap, even when you split the
>> d-band
>> > by an enormous U.
>> >
>> > mBJ also affects the Ni-4s states and shift it up, so that the gap
>> is
>> > correct.
>> >
>> > On the other hand, for 4f systems, mBJ can be too "weak" to open a
>> gap.
>> >
>> > Since we do not know your compound, we cannot say anything concrete,
>> > but: yes, there is a possibility that GGA+U still gives a metal
>> while
>> > mBJ gives a semiconductor.
>> >
>> >
>> >
>> > Am 07.08.2019 um 19:39 schrieb Wien2k User:
>> >  > Dear Prof.Laurence Marks
>> >  > thank you very much for your reply
>> >  >
>> >  > my scientific reasoning is the following;
>> >  > i noticed that mbj and GGA+U give almost the same band topology
>> > except
>> >  > that mBJ caused a band shift that showed semiconductor behavior,
>> >  > i think that mBJ is better suited to describe band-gaps than
>> > GGA+U, i
>> >  > think the material is semiconductor
>> >  >
>> >  > I still have a confirmation or another explanation
>> >  >
>> >  > Le mer. 7 août 2019 à 19:30, Laurence Marks
>> > mailto:laurence.ma...@gmail.com>
>> >  > > > >> a écrit :
>> >  >
>> >  > A good question which nobody can answer for you. These
>> > questions are
>> >  > why we do science.
>> >  >
>> >  > _
>> >  > 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 Wed, Aug 7, 2019, 18:22 Wien2k User <
>> wien2k.u...@gmail.com
>> > 
>> >  > > > >> wrote:
>> >  >
>> >  > Dear Wien2k users;
>> >  >
>> >  >
>> >  > after GGA+U+SOC calculation,  I found that the studied
>> > material
>> >  > is a metal ( even for a large value of Ueff ) but when I
>> > redid
>> >  > another calculation with mBJ based on GGA+U+SOC
>> >  > {mbj(GGA+U+SOC)}, I found a semiconductor.
>> >  >
>> >  > Which of these two behaviors is the most correct?
>> >  > ___
>> >  > Wien mailing list
>> >  > Wien@zeus.theochem.tuwien.ac.at
>> > 
>> >  > > > >
>> >  >
>> >
>> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=8jjendLnW4pTRLRAFSiEHRNKc7Rm4mBZIWlP5bLHpyU=CY4MRCXzXg-Rf6vqAoruCrdbxKMgnjfD7ePlMpLIC4o=
>> >  > SEARCH the MAILING-LIST at:
>> >  >
>> >
>> https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=8jjendLnW4pTRLRAFSiEHRNKc7Rm4mBZIWlP5bLHpyU=4s-Smpi_42mHR_QVgwhhOhF3L2KLfo7ZnEYxXx0q9ks=
>> >  >
>> >  > ___
>> >  > Wien mailing list
>> >

Re: [Wien] metal or semiconductor

2019-08-08 Thread Wien2k User

 I'm sorry for the mistake but the element is the Niobium (Nb) with 4d
partially filled states

Le jeu. 8 août 2019 à 07:22, Peter Blaha  a
écrit :

> Nd does not have 3d valence states.
>
> Am 07.08.2019 um 22:35 schrieb Wien2k User:
> > Dear Prof. Peter BLAHA
> >
> > Thank you for all these explanations
> >
> > for our system, the gap is built by 3d-states of Neodymium only
> >
> > within GGA+U, Fermi level passes through the top of the valence band
> > with the presence of a band overlap between 3d states. But by adding
> > mBJ, the level shifts to the top of the valence band with acreationof a
> > band-gap
> >
> > We have considered thta mBJ is more suitable for our system, but we are
> > still waiting for comments from you
> >
> > Thanks again
> >
> >
> >
> > Le mer. 7 août 2019 à 20:38, Peter Blaha  > > a écrit :
> >
> > GGA+U affects only the position of the correlated electrons (3d band
> or
> > 4f, ..), but not of the delocalized states (eg. Ni-4s band in NiO)
> >
> > Therefore you cannot get the correct gap in NiO with GGA+U, because
> the
> > Ni-4s states limit the size of the gap, even when you split the
> d-band
> > by an enormous U.
> >
> > mBJ also affects the Ni-4s states and shift it up, so that the gap is
> > correct.
> >
> > On the other hand, for 4f systems, mBJ can be too "weak" to open a
> gap.
> >
> > Since we do not know your compound, we cannot say anything concrete,
> > but: yes, there is a possibility that GGA+U still gives a metal while
> > mBJ gives a semiconductor.
> >
> >
> >
> > Am 07.08.2019 um 19:39 schrieb Wien2k User:
> >  > Dear Prof.Laurence Marks
> >  > thank you very much for your reply
> >  >
> >  > my scientific reasoning is the following;
> >  > i noticed that mbj and GGA+U give almost the same band topology
> > except
> >  > that mBJ caused a band shift that showed semiconductor behavior,
> >  > i think that mBJ is better suited to describe band-gaps than
> > GGA+U, i
> >  > think the material is semiconductor
> >  >
> >  > I still have a confirmation or another explanation
> >  >
> >  > Le mer. 7 août 2019 à 19:30, Laurence Marks
> > mailto:laurence.ma...@gmail.com>
> >  >  > >> a écrit :
> >  >
> >  > A good question which nobody can answer for you. These
> > questions are
> >  > why we do science.
> >  >
> >  > _
> >  > 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 Wed, Aug 7, 2019, 18:22 Wien2k User  > 
> >  >  > >> wrote:
> >  >
> >  > Dear Wien2k users;
> >  >
> >  >
> >  > after GGA+U+SOC calculation,  I found that the studied
> > material
> >  > is a metal ( even for a large value of Ueff ) but when I
> > redid
> >  > another calculation with mBJ based on GGA+U+SOC
> >  > {mbj(GGA+U+SOC)}, I found a semiconductor.
> >  >
> >  > Which of these two behaviors is the most correct?
> >  > ___
> >  > Wien mailing list
> >  > Wien@zeus.theochem.tuwien.ac.at
> > 
> >  >  > >
> >  >
> >
> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=8jjendLnW4pTRLRAFSiEHRNKc7Rm4mBZIWlP5bLHpyU=CY4MRCXzXg-Rf6vqAoruCrdbxKMgnjfD7ePlMpLIC4o=
> >  > SEARCH the MAILING-LIST at:
> >  >
> >
> https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=8jjendLnW4pTRLRAFSiEHRNKc7Rm4mBZIWlP5bLHpyU=4s-Smpi_42mHR_QVgwhhOhF3L2KLfo7ZnEYxXx0q9ks=
> >  >
> >  > ___
> >  > 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
>

Re: [Wien] Fwd: YS-PBE0 with -so

2019-08-08 Thread tran


Hi,

A few comments:

Using the "-redklist" option is for sure a very efficient
way to reduce the computational cost.

For post-SCF properties (optics, DOS, thermoelectric) which require
more k-points than for the normal SCF calculation, the option "-newklist"
is also extremely useful: after the normal SCF calculation
(and save_lapw), do just one iteration ("-newklist -i 1") with more
k-points, and then calculate the property.

"-redklist" and "-newklist" can be used simultaneously.

"-redklist" can be used for the normal SCF and/or for the
one-iteration step with more k-points.

As usual, the number of k-points is a parameter that needs to
be tested.

Your steps for DOS, band structure and optics look ok.

F. Tran

On Tuesday 2019-08-06 20:27, Dr. K. C. Bhamu wrote:


Date: Tue, 6 Aug 2019 20:27:10
From: Dr. K. C. Bhamu 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] Fwd: YS-PBE0 with -so

Dear Tran
I am performing YS-PBE0 on a scf (with -so) calculation with pbe-gga with 
Wien2k_18.1.
I have few  queries.
A.
1. My original scf(-so) has done with 7 7 5 shifted mesh. To reduce the 
computational cost I am using 3 3 2 mesh for YS-PBE0 (see appendix below how I 
did it).
Can we do this and if so then should we call it redklist?

2.
Again with a limited HPC facilities, how safer would be for the doss, band, 
optic calculations if we go with the 3 3 2 mesh?
Also I want to use the same scf calculations for thermoelectric calculations 
without additional scf.

3. Could you please correct me if I am doing any mistake in the below steps?

I am curious to know in particular: in normal dft+so calculations we do a additional step 
as "lapwso" in between lapw1 and lapw2 -so.
Is it okay here if we avoid both the steps i.e. lapw1 -so and lapwso for 
YS-PBE0+SO?

Steps:
x_lapw lapw2 -qtl -hf -so -p
x_lapw tetra -hf -so

run_bandplothf_lapw -p -qtl -redklist
x_lapw spaghetti -hf -p -so

x_lapw optic -hf -p -so
x_lapw joint -hf -p -so
x_lapw kram -p -so

Appendix:

$run_kgenhf_lapw

If you type 0 you can give 3 integers for nx,ny,nz
0
How many in x?
3
How many in y?
3
How many in z?
2
Do you want to shift? (0=no, 1=shift)
0
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.549   0.549   0.387   0.000   0.000  
 0.000
  Specify 3 mesh-divisions (n1,n2,n3):
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
           6  k-points generated, ndiv=           3           3           2
KGEN ENDS
0.007u 0.038s 0:00.05 60.0% 0+0k 0+240io 0pf+0w
           1  symmetry operations without inversion
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.549   0.549   0.387   0.000   0.000  
 0.000
  Specify 3 mesh-divisions (n1,n2,n3):
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
          18  k-points generated, ndiv=           3           3           2
KGEN ENDS
0.001u 0.036s 0:00.04 75.0% 0+0k 0+56io 0pf+0w


regards
Bhamu



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Re: [Wien] metal or semiconductor

Re: [Wien] metal or semiconductor

Re: [Wien] metal or semiconductor

Re: [Wien] Fwd: YS-PBE0 with -so

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