[Wien] x nn (init_lapw)

[Wien2k User]

Hi,

is there a possibility to add  the change in distance (wich is default :2)
for x nn in batch mode of init_lapw.?
Sincerely
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Re: [Wien] Born effective charge calculation

[Wien2k User]

Dear Dr.  Oleg Rubel,
it is exactly like our case, we have obtained a very small band-gap with
GGA (close to zero), but relatively a large value with mBJ.
Thanks for you and for Prof. L. Marks

Le lun. 7 sept. 2020 à 17:23, Laurence Marks  a
écrit :

> The evidence I could find is that with LDA/PBE/PBEsol/mBJ Born charges are
> slightly too large compared to experiment. Hybrid methods give slightly
> (10%) smaller values which seem to be closer to experiment. A caveat is
> that I could not find extensive, good experimental data.
>
> N.B., of course a metal does not have a Born charge...
>
> ---
> 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 Mon, Sep 7, 2020, 10:41 Rubel, Oleg  wrote:
>
>> To add to the discussion, here is a tutorial "Born effective charge of
>> GaN" from the last WIEN2k workshop (
>> https://urldefense.com/v3/__http://susi.theochem.tuwien.ac.at/events/ws2019/Exercises_19-tot.pdf__;!!Dq0X2DkFhyF93HkjWTBQKhk!GdNcHpBDzmc0bKkfTPuHupsF84fQAHYEE4SpKCD6n0q9kD52LHuFkiYuzaf5sysilMJE0g$
>> ). In this case LDA performs very well. One can try to do TBmBJ to see a
>> difference.
>>
>> Some systems with a small Eg (for example InN) have Eg = 0 at LDA/GGA
>> level, which created a problem for Berry phase calculations that need a
>> gap. In this case TBmBJ (or DFT+U) would be your best option.
>>
>> I hope it will help
>> Oleg
>>
>> --
>> Oleg Rubel (PhD, PEng)
>> Department of Materials Science and Engineering
>> McMaster University
>> JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
>> Email: rub...@mcmaster.ca
>> Tel: +1-905-525-9140, ext. 24094
>> Web:
>> https://urldefense.com/v3/__http://olegrubel.mcmaster__;!!Dq0X2DkFhyF93HkjWTBQKhk!GdNcHpBDzmc0bKkfTPuHupsF84fQAHYEE4SpKCD6n0q9kD52LHuFkiYuzaf5sys_YsgAaQ$
>>
>> 
>> From: Wien  on behalf of
>> Laurence Marks 
>> Sent: Saturday, September 5, 2020 22:39
>> To: A Mailing list for WIEN2k users
>> Subject: Re: [Wien] Born effective charge calculation
>>
>> From what I have found and my tests, either -eece or +U are better as
>> GGA's overestimate. MBJ does not appear to be better. However, values are
>> often not that well measured experimentally.
>>
>> ---
>> Prof Laurence Marks
>> "Research is to see what everyone else has seen, and to think what nobody
>> else has thought", Albert Szent-Gyorgi
>> http://www.numis.northwestern.edu<http://www.numis.northwestern.edu>
>>
>> On Sat, Sep 5, 2020, 19:09 Wien2k User > wien2k.u...@gmail.com>> wrote:
>> Dear Wien2k users,
>>
>> Is it more precise to use mBJ for the calculation of born effective
>> charge or gga is sufficient? (in a case where there is no comparison values)
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>>
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Re: [Wien] Born effective charge calculation

[Wien2k User]

Dear Prof. L. Marks,

Thank you for your reply

Le dim. 6 sept. 2020 à 03:40, Laurence Marks  a
écrit :

> From what I have found and my tests, either -eece or +U are better as
> GGA's overestimate. MBJ does not appear to be better. However, values are
> often not that well measured experimentally.
>
> ---
> 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 Sat, Sep 5, 2020, 19:09 Wien2k User  wrote:
>
>> Dear Wien2k users,
>>
>> Is it more precise to use mBJ for the calculation of born effective
>> charge or gga is sufficient? (in a case where there is no comparison values)
>> ___
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>> SEARCH the MAILING-LIST at:
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>>
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[Wien] Born effective charge calculation

[Wien2k User]

Dear Wien2k users,

Is it more precise to use mBJ for the calculation of born effective charge
or gga is sufficient? (in a case where there is no comparison values)
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Re: [Wien] Ferrimagnetic/Ferrimognetic

[Wien2k User]

Dear Prof. F. Tran
Thank you very much for your reply

Le mar. 14 juil. 2020 à 07:58, Tran, Fabien  a
écrit :

> Hi,
>
> If the system spontaneously became ferrimagnetic, then most likely it
> means that it is more stable (i.e., a more negative total energy) than
> ferromagnetism. There is no reason to redo the ferrimagnetic calculation,
> since you have it already.
>
>
> --
> *From:* Wien  on behalf of
> Wien2k User 
> *Sent:* Tuesday, July 14, 2020 1:25 AM
> *To:* A Mailing list for WIEN2k users
> *Subject:* [Wien] Ferrimagnetic/Ferrimognetic
>
> Dear Wien2k users;
>
> we have done an SCF calculation for a compound that contains two different
> magnetic atoms, we oriented the spins of the two atoms in the same
> direction  along z (ferromagnetic case) but at the end of the calculation,
> we found that they are moving antiparallelally (ferrimagntism)
> in this case, can we judge that the ground state of this material is
> ferrimagnetic .? or else we have to redo the calculation with two different
> directions  (antiparallelally) to confirm?
>
>
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[Wien] Ferrimagnetic/Ferrimognetic

[Wien2k User]

Dear Wien2k users;

we have done an SCF calculation for a compound that contains two different
magnetic atoms, we oriented the spins of the two atoms in the same
direction  along z (ferromagnetic case) but at the end of the calculation,
we found that they are moving antiparallelally (ferrimagntism)
in this case, can we judge that the ground state of this material is
ferrimagnetic .? or else we have to redo the calculation with two different
directions  (antiparallelally) to confirm?
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Re: [Wien] superconductor

[Wien2k User]

Thank you very much for these very interesting papers

Le mar. 26 mai 2020 à 09:46, Peter Blaha  a
écrit :

> Please refer to the following papers of Prof. Papaconstantopoulos,
>
> PHYSICAL REVIEW B 89, 035150 (2014)
> PHYSICAL REVIEW B 76, 134512 ( 2007)
> PHYSICAL REVIEW B 73, 184516  (2006)
>
> Best regards,
> Hui
>
> Hui Wang
> School of Physics & Electronic Engineering
> Harbin Normal University
> Shida Street No. 1 Harbin
>
> ------
>  From: Wien2k User
>  Date: 2020-05-22 08:51
>  To: A Mailing list for WIEN2k users
>  Subject: [Wien] superconductor
>  Dear WIEN2k users,
>
>  Using WIEN2k, is there any way to know if a given compound is
> superconductor or not?
>
>
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[Wien] superconductor

[Wien2k User]

Dear WIEN2k users,

Using WIEN2k, is there any way to know if a given compound
is superconductor or not?
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[Wien] born effective charge tensors

[Wien2k User]

Dear wien2k users,

I want to calculate born effective charge tensors (martix) using supercell
method but in the following file in the page 23 it is mentioned that if i =
j (xx yy and zz) the volume is preserved
 if if i / = j  the volume is preserved  or not ? despite that a0 b0 c0 are
constant after the application of a displacement dr

https://www.bc.edu/content/dam/bc1/schools/mcas/physics/pdf/wien2k/Wannier%2BBerry-phase%2Bfold2Bloch.pdf


if not, how to calculate the other tensors in this case?
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[Wien] Raman Tensors

[Wien2k User]

Dear Wien2k users,

is there a method to calculate raman tensors using wien2k?
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[Wien] GLLB-SC

[Wien2k User]

Dear wien2k users,

is there a way to calculate the dielectric function with GLLB-SC?
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[Wien] mBJ with DFT-D3

[Wien2k User]

dear wien2k users;

can we combine mBJ with DFT-D3 ?
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Re: [Wien] polarisation of non magnetic compounds

[Wien2k User]

dear dr.  Oleg  ;

Thank you for your answer
I have another question

using BerryPI, I have read that we cannot study the spontaneous
polarizations for metals, I want to know why?


thank you in advance

Le ven. 27 déc. 2019 à 23:07, Rubel, Oleg  a écrit :

> Any non-centrosymmetric material with a band gap should have some
> polarization.
>
> Oleg
>
> On Dec 27, 2019, at 09:27, Wien2k User  wrote:
>
> Dear Wien2k users;
>
> how can we know if a non-magnetic material is polarized or not? or we have
> only to calculate its polarization (BerryPI) .
>
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[Wien] polarisation of non magnetic compounds

[Wien2k User]

Dear Wien2k users;

how can we know if a non-magnetic material is polarized or not? or we have
only to calculate its polarization (BerryPI) .
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Re: [Wien] lapw0 compilation give errors

[Wien2k User]

Dear Prof. F. Tran

the error was due to an overwriting of an old installation of libxc by a
new one
to resolve this problem, we must delete the old version or install the new
one in another location

Le ven. 13 déc. 2019 à 17:21, Tran, Fabien  a
écrit :

> Did you use the same compilers for libxc?
>
>
> --
> *From:* Wien  on behalf of Wahid
> Kamal 
> *Sent:* Friday, December 13, 2019 3:52 PM
> *To:* Wien@zeus.theochem.tuwien.ac.at
> *Subject:* [Wien] lapw0 compilation give errors
>
> Dear wien2k users and developers
> I got these errors when compiling lapw0 despite installing libxc.4.3.4
> with ifort and icc
>
> inputpars.F(6): error #7013: This module file was not generated by any
> release of this compiler.   [XC_F03_LIB_M]
>   use xc_f03_lib_m
> --^
> inputpars.F(17): error #6457: This derived type name has not been
> declared.   [XC_F03_FUNC_T]
>   TYPE(xc_f03_func_t) :: xc_func
> ---^
> inputpars.F(18): error #6457: This derived type name has not been
> declared.   [XC_F03_FUNC_INFO_T]
>   TYPE(xc_f03_func_info_t) :: xc_info
> ---^
> inputpars.F(165): error #6404: This name does not have a type, and must
> have an explicit type.   [XC_FUNC]
>   call xc_f03_func_init(xc_func,id_func_x,XC_UNPOLARIZED)
> ^
> inputpars.F(165): error #6404: This name does not have a type, and must
> have an explicit type.   [XC_UNPOLARIZED]
>   call xc_f03_func_init(xc_func,id_func_x,XC_UNPOLARIZED)
> --^
> inputpars.F(166): error #6404: This name does not have a type, and must
> have an explicit type.   [XC_INFO]
>   xc_info = xc_f03_func_get_info(xc_func)
> --^
> inputpars.F(166): error #6404: This name does not have a type, and must
> have an explicit type.   [XC_F03_FUNC_GET_INFO]
>   xc_info = xc_f03_func_get_info(xc_func)
> ^
> inputpars.F(167): error #6404: This name does not have a type, and must
> have an explicit type.   [XC_F03_FUNC_INFO_GET_FAMILY]
>   select case(xc_f03_func_info_get_family(xc_info))
> --^
> inputpars.F(167): error #6608: In a CASE statement, the case-expr must be
> of type INTEGER, CHARACTER, or LOGICAL.   [XC_F03_FUNC_INFO_GET_FAMILY]
>   select case(xc_f03_func_info_get_family(xc_info))
> --^
> inputpars.F(168): error #6404: This name does not have a type, and must
> have an explicit type.   [XC_FAMILY_MGGA]
>   case (xc_family_mgga,xc_family_hyb_mgga)
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Re: [Wien] DFT-D4

[Wien2k User]

I tried several solutions trying to find a solution but in the end I found
that dftd4 and dftd3 do not have the same options (dftd4 -h)
i think dftd4 read input directly without  for example -bj option
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[Wien] DFT-D4

[Wien2k User]

Dear Prof.P. Blaha;


Is there any way to add dft-4 to WIEN2k?

https://github.com/dftd4/dftd4
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Re: [Wien] metal or semiconductor

[Wien2k User]

 I think you have not read my message well because I asked a single
question that is very precise (so I know what I want to have as an answer)
I speak about two different behaviors that were obtained by two approaches
(GGA+U and (GGA+U) mBJ)
for Nb or Nd, I already mentioned that it is a mistake because the compound
is based on Nb
thank you for your contribution,
I think that Prof. Blaha has already explained everything.
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Re: [Wien] metal or semiconductor

[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 >> > <mailto:pbl...@theochem.tuwien.ac.at>> 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>
>>> >  > <mailto:laurence.ma...@gmail.com
>>> > <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 <http://www.numis.northwestern.edu>
>>> > <http://www.numis.northwestern.edu>
>>> >  >
>>> >  > On Wed, Aug 7, 2019, 18:22 Wien2k User <
>>> wien2k.u...@gmail.com
>>> > <mailto:wien2k.u...@gmail.com>
>>> >  > <mailto:wien2k.u...@gmail.com
>>> > <mailto:wien2k.u...@gmail.com>>> wrote:
>>> >  >
>>> >  > Dear Wien2k users;
>>> >  >
>&

Re: [Wien] metal or semiconductor

[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  > <mailto:pbl...@theochem.tuwien.ac.at>> 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>
> >  > <mailto:laurence.ma...@gmail.com
> > <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 <http://www.numis.northwestern.edu>
> > <http://www.numis.northwestern.edu>
> >  >
> >  > On Wed, Aug 7, 2019, 18:22 Wien2k User  > <mailto:wien2k.u...@gmail.com>
> >  > <mailto:wien2k.u...@gmail.com
> > <mailto: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
> > <mailto:Wien@zeus.theochem.tuwien.ac.at>
> >  > <mailto:Wien@zeus.theochem.tuwien.ac.at
> > <mailto: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

[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 a creation of 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 <http://www.numis.northwestern.edu>
> >
> > On Wed, Aug 7, 2019, 18:22 Wien2k User  > <mailto: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
> > <mailto: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  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
> >
> >
> > ___
> > 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
> >
>
> --
> --
> 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-
>
> ___
> 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
>
___
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Re: [Wien] metal or semiconductor

[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  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
>
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[Wien] metal or semiconductor

[Wien2k User]

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?
___
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Re: [Wien] Band structure after a spin-orbit calculation

[Wien2k User]

Dear Prof. Gavin Abo

Thank you very much

Le jeu. 1 août 2019 à 13:13, Gavin Abo  a écrit :

> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06561.html
> On 8/1/2019 5:08 AM, Wien2k User wrote:
>
> Dear Prof. P. Blaha and wien2k users;
>
> How to plot band structures of both spins separately (up and dn) after a
> spin-orbit calculation because I got the same curve for both spins.
>
> ___
> Wien mailing list
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> 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
>
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[Wien] Band structure after a spin-orbit calculation

[Wien2k User]

Dear Prof. P. Blaha and wien2k users;

How to plot band structures of both spins separately (up and dn) after a
spin-orbit calculation because I got the same curve for both spins.
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Re: [Wien] new/old machines file

[Wien2k User]

Dear Prof. Laurence Marks

Thank you very much for this information

Le sam. 22 juin 2019 à 16:16, Laurence Marks  a
écrit :

> Ignore my last email.
>
> Running 4 k-pts as you had before is always faster than multithreading.
>
> On Sat, Jun 22, 2019, 16:06 Laurence Marks 
> wrote:
>
>> This is because you are running 4 kpt-parallel processes, and each is
>> asking for 4 cores, i.e. 16 total. They interfere/clash, hence it is slower.
>>
>> ---
>> 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 Sat, Jun 22, 2019, 15:35 Wien2k User  wrote:
>>
>>> Dear Prof. P. Blaha;
>>>
>>> I did a test to compare the new machines file with the old for example
>>> i have used 4 core CPU
>>> the new
>>>
>>> 1:localhost
>>> omp_global:4
>>> .
>>>
>>> with the old ;
>>> 1:localhost
>>> 1:localhost
>>> 1:localhost
>>> 1:localhost
>>>
>>> I noticed that the calculations with the new file are slower than with
>>> the old one with a difference of 5 minutes for 1 cycle calculation of 23/28
>>> minutes
>>>
>>>
>>> ___
>>> 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=fypTr9PRHMWdeEVObsoqODSGR_k_KTwkVaxSK7ygM64=Msx21aASUOxt_vM9ko7T2j7sqxbgtRV5X1SID8hbL9o=
>>> 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=fypTr9PRHMWdeEVObsoqODSGR_k_KTwkVaxSK7ygM64=bya__2KChacoHpbFbmX3ix9gd3ITHtm8iq2pQsC6CGc=
>>>
>> ___
> Wien mailing list
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Re: [Wien] new/old machines file

[Wien2k User]

Dear Prof. Laurence Marks

No, for the second machines file I did not use omp_global, and i have
changed export omp_threads to 1 in bashrc in order to run both calculations
with the same number of threads (4)

Le sam. 22 juin 2019 à 16:06, Laurence Marks  a
écrit :

> This is because you are running 4 kpt-parallel processes, and each is
> asking for 4 cores, i.e. 16 total. They interfere/clash, hence it is slower.
>
> ---
> 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 Sat, Jun 22, 2019, 15:35 Wien2k User  wrote:
>
>> Dear Prof. P. Blaha;
>>
>> I did a test to compare the new machines file with the old for example
>> i have used 4 core CPU
>> the new
>>
>> 1:localhost
>> omp_global:4
>> .
>>
>> with the old ;
>> 1:localhost
>> 1:localhost
>> 1:localhost
>> 1:localhost
>>
>> I noticed that the calculations with the new file are slower than with
>> the old one with a difference of 5 minutes for 1 cycle calculation of 23/28
>> minutes
>>
>>
>> ___
>> 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=fypTr9PRHMWdeEVObsoqODSGR_k_KTwkVaxSK7ygM64=Msx21aASUOxt_vM9ko7T2j7sqxbgtRV5X1SID8hbL9o=
>> 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=fypTr9PRHMWdeEVObsoqODSGR_k_KTwkVaxSK7ygM64=bya__2KChacoHpbFbmX3ix9gd3ITHtm8iq2pQsC6CGc=
>>
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[Wien] new/old machines file

[Wien2k User]

Dear Prof. P. Blaha;

I did a test to compare the new machines file with the old for example
i have used 4 core CPU
the new

1:localhost
omp_global:4
.

with the old ;
1:localhost
1:localhost
1:localhost
1:localhost

I noticed that the calculations with the new file are slower than with the
old one with a difference of 5 minutes for 1 cycle calculation of 23/28
minutes
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[Wien] LAPW1 with ELPA

[Wien2k User]

Dear Prof. P. Blaha, Prof. F. Tran and Prof. Gavin Abo

during the compilation of SRC_lapw1 I noticed in compile.msg file that only
lapw_mpi which has been compiled with ELPA
should lapw1 be compiled by ELPA or only lapw1_mpi?
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Re: [Wien] compiling error of lapw1_mpi

[Wien2k User]

YES, we have compiling lapw1_mpi just with intel MPI without ELPA

Le ven. 14 juin 2019 à 11:21, Pavel Ondračka  a
écrit :

> I'll make a guess that this is with MPI but without ELPA?
>
> The DLCOLHS and the others are defined inside "#ifdef ELPA" block
>
> #ifdef ELPA
>lcolhs, dlcolhs, elpa_switch, scala_switch,
> elpa_mem_default
> #else
>
> but used also in "#ifdef parallel"
> blocks (specifically the one starting from line 515). There is also
> error on line 712 probably for the same reason, but I got lost in the
> ifdef magic there so dunno.
>
> Pavel
>
>
> On Fri, 2019-06-14 at 09:36 +0200, Peter Blaha wrote:
> > Sorry, but I cannot reproduce this.
> >
> > On 6/14/19 1:10 AM, Wien2k User wrote:
> > > Dear Prof. P. Blaha
> > >
> > > I got this error when compiling lapw1_mpi with  mpiifort intel
> > > cluster
> > > edition 2018
> > >
> > > seclr4_tmp_.F(520): error #6404: This name does not have a type,
> > > and
> > > must have an explicit type.   [DLCOLHS]
> > > allocate(H(DLDHS,DLCOLHS))
> > > ^
> > > seclr4_tmp_.F(520): error #6385: The highest data type rank
> > > permitted is
> > > INTEGER(KIND=8).   [DLCOLHS]
> > > allocate(H(DLDHS,DLCOLHS))
> > > ^
> > > seclr4_tmp_.F(524): error #6385: The highest data type rank
> > > permitted is
> > > INTEGER(KIND=8).   [DLCOLHS]
> > > allocate(Z(DLDHS,DLCOLHS))
> > > ^
> > > seclr4_tmp_.F(712): error #6404: This name does not have a type,
> > > and
> > > must have an explicit type.   [LCOLHS]
> > >  deallocate(Z) ; allocate(Z(LDHS,LCOLHS))
> > > ^
> > > seclr4_tmp_.F(712): error #6385: The highest data type rank
> > > permitted is
> > > INTEGER(KIND=8).   [LCOLHS]
> > >  deallocate(Z) ; allocate(Z(LDHS,LCOLHS))
> > >
> > > ___
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>
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[Wien] Erro in compiling lapw0 and lapw0_mpi

[Wien2k User]

Dear Prof. P. Blaha

I got this error when compiling lapw0 and lapw0_mpi with ifort and
mpiifort intel cluster edition 2018

ifort: error #10236: File not found:  'xcpot1q.o'
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[Wien] compiling error of lapw1_mpi

[Wien2k User]

Dear Prof. P. Blaha

I got this error when compiling lapw1_mpi with  mpiifort intel cluster
edition 2018

seclr4_tmp_.F(520): error #6404: This name does not have a type, and must
have an explicit type.   [DLCOLHS]
   allocate(H(DLDHS,DLCOLHS))
^
seclr4_tmp_.F(520): error #6385: The highest data type rank permitted is
INTEGER(KIND=8).   [DLCOLHS]
   allocate(H(DLDHS,DLCOLHS))
^
seclr4_tmp_.F(524): error #6385: The highest data type rank permitted is
INTEGER(KIND=8).   [DLCOLHS]
   allocate(Z(DLDHS,DLCOLHS))
^
seclr4_tmp_.F(712): error #6404: This name does not have a type, and must
have an explicit type.   [LCOLHS]
deallocate(Z) ; allocate(Z(LDHS,LCOLHS))
^
seclr4_tmp_.F(712): error #6385: The highest data type rank permitted is
INTEGER(KIND=8).   [LCOLHS]
deallocate(Z) ; allocate(Z(LDHS,LCOLHS))
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Re: [Wien] magnetic moment with SOC calculation

[Wien2k User]

Thank you very much

Le sam. 4 mai 2019 à 19:15,  a écrit :

> yes
>
> On Saturday 2019-05-04 18:30, Wien2k User wrote:
>
> >Date: Sat, 4 May 2019 18:30:59
> >From: Wien2k User 
> >Reply-To: A Mailing list for WIEN2k users <
> wien@zeus.theochem.tuwien.ac.at>
> >To: A Mailing list for WIEN2k users 
> >Subject: Re: [Wien] magnetic moment with SOC calculation
> >
> >Dear Prof. F. Tran
> >Thank you very muchif I understand correctly, for a given atom, is the
> total magnetic moment  the sum?  MMI+ORB
> >
> >Le sam. 4 mai 2019 à 18:19,  a écrit :
> >  Yes the moment can change. In particular, with SOC the
> >  orbital component may be non-zero.
> >  Inside the atomic spheres, the spin component is :MMI
> >  and the orbital component is :ORB
> >
> >
> >  On Saturday 2019-05-04 17:53, Wien2k User wrote:
> >
> >  >Date: Sat, 4 May 2019 17:53:33
> >  >From: Wien2k User 
> >  >Reply-To: A Mailing list for WIEN2k users <
> wien@zeus.theochem.tuwien.ac.at>
> >  >To: A Mailing list for WIEN2k users <
> wien@zeus.theochem.tuwien.ac.at>
> >  >Subject: [Wien] magnetic moment with SOC calculation
> >  >
> >  >Dear wien2k users;
> >  >I have doing an LDA+U calculation and i have added spin-orbit
> coupling calculation. does the magnetic moment change between LDA+U and
> LDA+U+SOC? if
> >  it's yes,
> >  >where can I find its value?
> >  >
> >  >Thank you
> >  >
> >  >
> >  ___
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> >  http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >
> >
> >___
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Re: [Wien] magnetic moment with SOC calculation

[Wien2k User]

Dear Prof. F. Tran
Thank you very much
if I understand correctly, for a given atom, is the total magnetic moment
the sum?  MMI+ORB

Le sam. 4 mai 2019 à 18:19,  a écrit :

> Yes the moment can change. In particular, with SOC the
> orbital component may be non-zero.
> Inside the atomic spheres, the spin component is :MMI
> and the orbital component is :ORB
>
>
> On Saturday 2019-05-04 17:53, Wien2k User wrote:
>
> >Date: Sat, 4 May 2019 17:53:33
> >From: Wien2k User 
> >Reply-To: A Mailing list for WIEN2k users <
> wien@zeus.theochem.tuwien.ac.at>
> >To: A Mailing list for WIEN2k users 
> >Subject: [Wien] magnetic moment with SOC calculation
> >
> >Dear wien2k users;
> >I have doing an LDA+U calculation and i have added spin-orbit coupling
> calculation. does the magnetic moment change between LDA+U and LDA+U+SOC?
> if it's yes,
> >where can I find its value?
> >
> >Thank you
> >
> >
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[Wien] magnetic moment with SOC calculation

[Wien2k User]

Dear wien2k users;

I have doing an LDA+U calculation and i have added spin-orbit coupling
calculation. does the magnetic moment change between LDA+U and LDA+U+SOC?
if it's yes, where can I find its value?

Thank you
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Re: [Wien] Interstitial magnetic moment

[Wien2k User]

that's exactly what I need as information, thank you very much

Le ven. 19 avr. 2019 à 18:07, delamora  a écrit :

> Free electrons do not contribute to the magnetic moment, this magnetic
> moment is due to localized electrons around atoms, but go out of the MT
> sphere.
>
> --
> *De:* Wien  en nombre de Wien2k
> User 
> *Enviado:* viernes, 19 de abril de 2019 07:01 a. m.
> *Para:* A Mailing list for WIEN2k users
> *Asunto:* Re: [Wien] Interstitial magnetic moment
>
> i have a metal but I also want to interpret the value of the interstitial
> moment and say that it is because of the mettalic behavior? is it true or
> not? otherwise I have verfier the strcture of band and I have a metal.
>
> Thank you
>
> Le ven. 19 avr. 2019 à 13:34, Laurence Marks  a
> écrit :
>
> No it does not.
>
> To work out what is going on *you* (note bold) should look at the DOS
> and/or the output files, in particular case.scf2up/dn and case.scfm.
>
> On Fri, Apr 19, 2019 at 12:15 PM Wien2k User 
> wrote:
>
> Dear WIEN2k users;
>
> does a relatively large value (1muB-2muB) of the interstitial magnetic
> moment mean a metallic behavior of the material as a result of the presence
> of electrons in this region? if it is no, what is the origin of this value?
>
>
>
> --
> 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 ; Corrosion in 4D:
> MURI4D.numis.northwestern.edu
> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
> Co-Editor, Acta Cryst A
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Re: [Wien] Interstitial magnetic moment

[Wien2k User]

i have a metal but I also want to interpret the value of the interstitial
moment and say that it is because of the mettalic behavior? is it true or
not? otherwise I have verfier the strcture of band and I have a metal.

Thank you

Le ven. 19 avr. 2019 à 13:34, Laurence Marks  a
écrit :

> No it does not.
>
> To work out what is going on *you* (note bold) should look at the DOS
> and/or the output files, in particular case.scf2up/dn and case.scfm.
>
> On Fri, Apr 19, 2019 at 12:15 PM Wien2k User 
> wrote:
>
>> Dear WIEN2k users;
>>
>> does a relatively large value (1muB-2muB) of the interstitial magnetic
>> moment mean a metallic behavior of the material as a result of the presence
>> of electrons in this region? if it is no, what is the origin of this value?
>>
>
>
> --
> 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 ; Corrosion in 4D:
> MURI4D.numis.northwestern.edu
> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
> Co-Editor, Acta Cryst A
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[Wien] Interstitial magnetic moment

[Wien2k User]

Dear WIEN2k users;

does a relatively large value (1muB-2muB) of the interstitial magnetic
moment mean a metallic behavior of the material as a result of the presence
of electrons in this region? if it is no, what is the origin of this value?
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[Wien] electronic configuration of Lithium using PBEsol

[Wien2k User]

Dear Wien2k user:


x lstart does not give the electronic configuration of lithium using
GGA-PBEsol.

How to resolve this problem ?
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[Wien] Metal or semimetal

[Wien2k User]

Dear wien2k users:

I have a question that does not have any relation with wien2k but I would
be grateful if you can answer me or send me a document:

When the fermi level passes slightly below the top of the valance band with
the presence of a wide gap, this indicates a metal or semimetalic behavior.?

Thank you in advance
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Re: [Wien] Problem with DOS

[Wien2k User]

Dear Dr. Martin Pieper

Thank you very much; the problem was resolved

Le mer. 16 janv. 2019 à 13:05, pieper  a écrit :

> Assuming that by 'very fine band' you mean a very narrow band my first
> guess would be that it is missing in your DOS because it sits between
> two energies on the energy axis of the plot. Focus the energy range
> where your DOS is calculated on the interval where the band actually is.
>
> Good luck,
>
> Martin Pieper
>
>
> ---
> Dr. Martin Pieper
> Karl-Franzens University
> Institute of Physics
> Universitätsplatz 5
> A-8010 Graz
> Austria
> Tel.: +43-(0)316-380-8564
>
>
> Am 14.01.2019 23:49, schrieb Wien2k User:
> > Dear wien2k users:
> >
> > The band structure has given a very fine band but when I plot the
> > corresponding density of state I can not find the peak corresponding
> > to this band (or the value of   this peak  is less than the format of
> > output file of dos (F?.8))
> >
> > how can I get the peak value even if it is less than E-8
> > ___
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[Wien] Problem with DOS

[Wien2k User]

Dear wien2k users:

The band structure has given a very fine band but when I plot the
corresponding density of state I can not find the peak corresponding to
this band (or the value of   this peak  is less than the format of output
file of dos (F?.8))

how can I get the peak value even if it is less than E-8
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[Wien] cococcioni's approch

[Wien2k User]

Dear wien2k users;

how can we estimate hubbard term of using cococcioni approch with Wien2k?
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Re: [Wien] birefringence

[Wien2k User]

Thank you very much

Le mer. 5 déc. 2018 à 06:36, Gavin Abo  a écrit :

> I believe:
>
> delta_n=n_zz-n_xx
>
> However, you may check it for yourself:
>
> Birefringence := delta_n=n_e-n_o [1,2]
>
> Orthorhombic ɛ_xx and ɛ_yy perpendicular and ɛ_zz parallel [3] a bit
> similar to tetragonal that has ɛ_xx = ɛ_yy and ɛ_zz tensor (Table 1.1) [4]
>
> n_x = sqrt(ɛ_xx/ɛ_o) and n_z = sqrt(ɛ_zz/ɛ_o) [5,6]
>
> Section 1.4 of [4]:
>
> n_e = n_z (or n_zz) and n_o = n_x (or n_xx)
> [1] https://en.wikipedia.org/wiki/Birefringence#Uniaxial_materials
> [2]
> http://shodhganga.inflibnet.ac.in/bitstream/10603/4722/13/13_chapter%203.pdf
> (Equation 3.24)
> [3] https://pubs.acs.org/doi/abs/10.1021/jp410786w
> [4]
> http://www.physics.ucc.ie/fpetersweb/FrankWeb/courses/PY4118/Notes/Symmetry%20of%20Tensor%202.pdf
> [5] https://www.as-photonics.com/book_page/book-preview.pdf (Equations
> 2.13 and 2.15)
> [6]
> https://nanoed.tul.cz/pluginfile.php/1598/mod_resource/content/1/Optick%C3%A9%20vlastnosti%20krystal%C5%AF.pdf
> (slide 5)
>
>
> On 12/4/2018 5:54 PM, Wien2k User wrote:
>
> Dear Wien2k users;
>
> for a tetragonal material, the birefringence is given by :
> delta_n=n_xx-n_zz
> or
> delta_n=n_zz-n_xx
>
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[Wien] birefringence

[Wien2k User]

Dear Wien2k users;

for a tetragonal material, the birefringence is given by :
delta_n=n_xx-n_zz
or
delta_n=n_zz-n_xx
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Re: [Wien] GLLB-SC potential

[Wien2k User]

Dear Professor;
I used this file but I got the following errors:
:command not found.
:command not found.
:command not found.
set: Variable name must contain alphanumeric characters.
I tried to see what the error was but I could not correct them

Le dim. 25 nov. 2018 à 18:12,  a écrit :

> Dear WIEN2k users,
>
> For those who are interested in the GLLB-SC potential for
> the calculation of the band gap, I attached a modified
> version of the script run_deltagllb_lapw (used for the
> calculation of the discontinuity). It is necessary to use
> this new version of the script if the band structure or DOS
> is calculated just after run_deltagllb_lapw was executed,
> otherwise the results (for the BS or DOS) will be wrong.
>
> For more details about the GLLB-SC potential, see the
> user's guide or our recent paper:
>
> https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.2.023802
>
> F. Tran___
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Re: [Wien] GLLB Fermi-Energy

[Wien2k User]

Dear Prof. F. Tran
Thank you very much

Le sam. 8 sept. 2018 à 17:07,  a écrit :

> Yes, you have to use the fermi energy from gllb.scf.
> Don't forget to execute these two commands just
> after run_deltagllb_lapw:
>
> save_lapw blablabla
> restore -f gllb (supposing that you previously saved your calculation as
> gllb)
>
>
> On Saturday 2018-09-08 16:51, Wien2k User wrote:
>
> >Date: Sat, 8 Sep 2018 16:51:40
> >From: Wien2k User 
> >Reply-To: A Mailing list for WIEN2k users <
> wien@zeus.theochem.tuwien.ac.at>
> >To: A Mailing list for WIEN2k users 
> >Subject: Re: [Wien] GLLB Fermi-Energy
> >
> >Dear Prof. F. Tran and Prof. Gavin Abo;
> >i checked the calculation files and i found that gllb.scf is the
> generated after a runsp -gllb calculation but the fermi energy changes
> after launching
> >run_deltagllb_lapw command so to plot the band structure, i think the
> correct value is that obtained after runsp -gllb (from gllb.scf).
> >
> >I need a confirmation from you
> >
> >Le sam. 8 sept. 2018 à 16:00, Gavin Abo  a écrit :
> >  So, are you saying gllb.scf was generated by "save_lapw gllb"?  If
> so, the "save_lapw gllb" is the save performed after your step 1 below
> >  (corresponding to "save_lapw solid_GLLB" in [1]) or your step 2
> below (corresponding to save blablabla in [1]).
> >
> >  [1]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17935.html
> >
> >  On 9/8/2018 7:12 AM, Wien2k User wrote:
> >  Dear prof. F. Tran
> >
> >here are the steps followed:
> >
> >1- runsp -orb -p -gllb
> >2- run_deltagllb_lapw -sp -orb -p
> >3-restore -f gllb (as you suggested to plot the band structure)
> >when I arrived at this last step, I found two * .scf files
> >
> >Le sam. 8 sept. 2018 à 10:12,  a écrit :
> >  How were generated these two scf files?
> >
> >
> >  On Saturday 2018-09-08 05:57, Wien2k User wrote:
> >
> >  >Date: Sat, 8 Sep 2018 05:57:08
> >  >From: Wien2k User 
> >  >Reply-To: A Mailing list for WIEN2k users <
> wien@zeus.theochem.tuwien.ac.at>
> >  >To: A Mailing list for WIEN2k users <
> wien@zeus.theochem.tuwien.ac.at>
> >  >Subject: [Wien] GLLB Fermi-Energy
> >  >
> >  >Dear Prof. F. Tran;
> >  >After a GLLB calculation I found two fermi energy values that come
> from
> >  >case.scf and gllb.scf respectively
> >  >Which one I have to take to insert it in the cas.insp file?
> >  >
> >  >Thank you in advance
> >  >
> >  >
> >  >
> >  >
> >
> >___
> >Wien mailing list
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> >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
> >
> >
> >___
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Re: [Wien] GLLB Fermi-Energy

[Wien2k User]

Dear Prof. F. Tran and Prof. Gavin Abo;
i checked the calculation files and i found that gllb.scf is the generated
after a runsp -gllb calculation but the fermi energy changes after
launching run_deltagllb_lapw command so to plot the band structure, i think
the correct value is that obtained after runsp -gllb (from gllb.scf).

I need a confirmation from you

Le sam. 8 sept. 2018 à 16:00, Gavin Abo  a écrit :

> So, are you saying gllb.scf was generated by "save_lapw gllb"?  If so, the
> "save_lapw gllb" is the save performed after your step 1 below
> (corresponding to "save_lapw solid_GLLB" in [1]) or your step 2 below
> (corresponding to save blablabla in [1]).
>
> [1]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17935.html
>
> On 9/8/2018 7:12 AM, Wien2k User wrote:
>
> Dear prof. F. Tran
>
> here are the steps followed:
>
> 1- runsp -orb -p -gllb
> 2- run_deltagllb_lapw -sp -orb -p
> 3-restore -f gllb (as you suggested to plot the band structure)
> when I arrived at this last step, I found two * .scf files
>
> Le sam. 8 sept. 2018 à 10:12,  a écrit :
>
>> How were generated these two scf files?
>>
>>
>> On Saturday 2018-09-08 05:57, Wien2k User wrote:
>>
>> >Date: Sat, 8 Sep 2018 05:57:08
>> >From: Wien2k User 
>> >Reply-To: A Mailing list for WIEN2k users <
>> wien@zeus.theochem.tuwien.ac.at>
>> >To: A Mailing list for WIEN2k users 
>> >Subject: [Wien] GLLB Fermi-Energy
>> >
>> >Dear Prof. F. Tran;
>> >After a GLLB calculation I found two fermi energy values that come from
>> >case.scf and gllb.scf respectively
>> >Which one I have to take to insert it in the cas.insp file?
>> >
>> >Thank you in advance
>> >
>> >
>> >
>> >
>>
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> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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Re: [Wien] GLLB Fermi-Energy

[Wien2k User]

Dear prof. F. Tran

here are the steps followed:

1- runsp -orb -p -gllb
2- run_deltagllb_lapw -sp -orb -p
3-restore -f gllb (as you suggested to plot the band structure)
when I arrived at this last step, I found two * .scf files


Le sam. 8 sept. 2018 à 10:12,  a écrit :

> How were generated these two scf files?
>
>
> On Saturday 2018-09-08 05:57, Wien2k User wrote:
>
> >Date: Sat, 8 Sep 2018 05:57:08
> >From: Wien2k User 
> >Reply-To: A Mailing list for WIEN2k users <
> wien@zeus.theochem.tuwien.ac.at>
> >To: A Mailing list for WIEN2k users 
> >Subject: [Wien] GLLB Fermi-Energy
> >
> >Dear Prof. F. Tran;
> >After a GLLB calculation I found two fermi energy values that come from
> >case.scf and gllb.scf respectively
> >Which one I have to take to insert it in the cas.insp file?
> >
> >Thank you in advance
> >
> >
> >
> >
> ___
> Wien mailing list
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> SEARCH the MAILING-LIST at:
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[Wien] GLLB Fermi-Energy

[Wien2k User]

Dear Prof. F. Tran;

After a GLLB calculation I found two fermi energy values that come from
case.scf and gllb.scf respectively
Which one I have to take to insert it in the cas.insp file?

Thank you in advance
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Re: [Wien] Electronic band structure (GLLB)

[Wien2k User]

Dear Prof. F. Tran
Thank you very much

Le ven. 7 sept. 2018 à 09:54,  a écrit :

> Hi,
>
> The problem is due to the fact that after execution of
> run_deltagllb_lapw, the files case.vns and case.vsp contain the
> LDA potential and not GLLB-SC (I did not think about that
> when implementing GLLB-SC). To avoid this problem, the solution
> is to use save_lapw and restore_lapw after run_deltagllb_lapw:
>
> 1) run_lapw -gllb  ...
> 2) save_lapw solid_GLLB
> 3) run_deltagllb_lapw
> 4) Collect the value of DELTAXC: in case.scf0
> 5) save blablabla
> 6) restore -f solid_GLLB
> 7) calculate DOS or band structure as usual
>
> One more thing: when executing "x lapw1" or "x lapw2" for DOS
> or band structure, the option "-gllb" is not necessary.
>
> FT
>
> On Thursday 2018-09-06 19:23, Wien2k User wrote:
>
> >Date: Thu, 6 Sep 2018 19:23:25
> >From: Wien2k User 
> >Reply-To: A Mailing list for WIEN2k users <
> wien@zeus.theochem.tuwien.ac.at>
> >To: A Mailing list for WIEN2k users 
> >Subject: [Wien] Electronic band structure (GLLB)
> >
> >Dear Prof. P. Blaha and Wien2k users;
> >after a GLLB calculation , I analyze the gap by "analyze option" and I
> found
> >a value of about 2 eV and DELTAXC = 0.3 Ry but when I plot the band
> >structure I found a band overlap (no bandgap)!!!
> >have you a suggestion to resolve this problem?
> >I note that I used the following commands to plot the band strcuture
> >x lapw1 -band -up -gllb -p
> >x lapw1 -band -dn -gllb -p
> >x lapw2 -band -qtl -up -gllb -p
> >x lapw2 -band -qtl -dn -gllb -p
> >
> >___
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[Wien] Electronic band structure (GLLB)

[Wien2k User]

Dear Prof. P. Blaha and Wien2k users;

after a GLLB calculation , I analyze the gap by "analyze option" and I
found a value of about 2 eV and DELTAXC = 0.3 Ry but when I plot the band
structure I found a band overlap (no bandgap)!!!
have you a suggestion to resolve this problem?
I note that I used the following commands to plot the band strcuture
x lapw1 -band -up -gllb -p
x lapw1 -band -dn -gllb -p
x lapw2 -band -qtl -up -gllb -p
x lapw2 -band -qtl -dn -gllb -p
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Re: [Wien] ferrimagnetic

[Wien2k User]

*Dear Dr. Gerhard H. FecherThank you very much for your replay*

2018-05-21 19:25 GMT+02:00 Fecher, Gerhard :

> Increase the number of k points and see what happens
>
>
>
> Btw, an ferrimagnet may also exist if the atoms are of the same kind, it
> is a matter of symmetry,
> In antiferromagnets the sites are equivalent, in (compensated)
> ferrimagnets they are not.
>
> 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
> delamora [delam...@unam.mx]
> Gesendet: Montag, 21. Mai 2018 16:06
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] ferrimagnetic
>
> I would think that it is antiferro. For ferri one has different atoms for
> 'up' and 'dn', such as Sr2FeMoO6 with Fe 'up' and Mo 'dn' or Fe3O4 where O
> 'up' has a different crystal position from O 'dn'.
>
> 0.05 is small and with higher quality you would get a smaller value
>
>
> Pablo
> 
> Dear Wien2k Users;
>
> I made an antiferromagnetic calculation by a creation of a supercell and
> with opssed orientation of spin directions using runsp but I found that the
> total moment is not zero but its value is of (0.05),  can i consider the
> material as ferrimagnetic or it is antiferromagnetic
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> wien@zeus.theochem.tuwien.ac.at/index.html
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[Wien] ferrimagnetic

[Wien2k User]

Dear Wien2k Users;

I made an antiferromagnetic calculation by a creation of a supercell and
with opssed orientation of spin directions using runsp but I found that the
total moment is not zero but its value is of (0.05),  can i consider the
material as ferrimagnetic or it is antiferromagnetic
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Re: [Wien] Hund's Exchange parameter (J)

[Wien2k User]

Thank you Dr. Gavin Abo

I agree that the occupation for spin-up (the addition of an electron) is 4
and 5
ε3d_up = (4*0.109629972+5*0.126221709)/9 = 0.1188476037

 but when we remove an electron for spin-Dn we have to put 4 and 3 or 4
and5?

ε3d_dn = -(4*-0.292400769+(5or3)*-0.274004694)/ ...

2018-05-13 0:19 GMT+02:00 Gavin Abo :

> Yes, I believe that is correct that Constraint_U.pdf is performing the
> same calculation as Anisimov's paper.
>
> As illustrated nicely on slide 11 in
>
> http://www.fhi-berlin.mpg.de/~xinguo/talks/jiang_cdft-coffeetalk.pdf ,
> just as you say, an electron is added for spin-up and an electron is
> removed for spin-dn.  That is what the case.inc* files are used for in
> section III part A. and B. in Constraint_U.pdf.
>
> As you can see in F^0_eff EPL vol. 69, 777 (2005), it look like equation 4
> comes from equation 9 Anisimov's Phys. Rev. B vol. 43, 7570 (1991) paper [
> https://doi.org/10.1103/PhysRevB.43.7570 ].  Relating that to Anisimov's
> equation 10 and 11 in Phys. Rev. B vol. 44, 943 (1991), it looks like we
> could write the equation for Ueff as:
>
> Ueff ≈ F^0_eff =  J + U
>
> In the NiO example, the U from the difference of the Fermi energies [
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14460.html
> ]:
>
> U = -εF_up + εF_dn = -(0.4780996800)+0.5181842639 = 0.0400845839
>
> while the J from the difference of the "3d eigenvalues":
>
> ε3d_up = (4*0.109629972+5*0.126221709)/9 = 0.1188476037
>
> ε3d_dn = -(4*-0.292400769+5*-0.274004694)/9 = -0.2821807273
>
> J = ε3d_up - ε3d_dn = 0.1188476037 - (-0.2821807273) = 0.401028331
>
> Ueff ≈ F^0_eff = J + U = 0.0400845839 + 0.401028331 = .4411129148 Ry
>
>
> I agree with you regarding the calculation of Ueff using the method
> described in the following file
> http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf
>
> But according to Anisimov's paper , J=E3d'up'(n+0.5,n-0.5)- E3d'dn
> '(n+0.5,n-0.5)
> So we add an electron for the spin-up and we removed a electron for spin-dn
> and we calculate the difference Eup_3d-Edn3d for a one calculation
>
> that's what I did
>
> Is this correct?
>
>
>
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Re: [Wien] Hund's Exchange parameter (J)

[Wien2k User]

Dear Gavin Abo;

I agree with you regarding the calculation of Ueff using the method
described in the following file
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf

But according to Anisimov's paper , J=E3d'up'(n+0.5,n-0.5)- E3d'
dn'(n+0.5,n-0.5)
So we add an electron for the spin-up and we removed a electron for spin-dn
and we calculate the difference Eup_3d-Edn3d for a one calculation

that's what I did

Is this correct?

thank you in advance

2018-05-12 14:28 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>:

> Dear Prof. Tran and WIEN2k users;
>
> I found in Anisimov's paper the following relation to calculate J
> J=E3d'up'(n+0.5,n-0.5)- E3d'dn'(n+0.5,n-0.5)
> but I think that the energy of the spin-up electrons is more stable
> compared to that of Dn electrons and that's why I found a negative energy
> (Do you think that this relationship is reversed?) or my reasoning is wrong
> and I have to review my calculations?
>
> Thank you in advance
>
> 2018-05-11 18:47 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>:
>
>> Thank you very much
>>
>> 2018-05-11 16:09 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>:
>>
>>> Dear Prof. P. BLAHA and WIEN2k users;
>>>
>>> I want to estimate the effective value of Hubbard term  "Ueff=U-J"
>>>
>>> Can the Hund's Exchange parameter (J) be negative?
>>>
>>> Thank you very much.
>>>
>>
>>
>
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Re: [Wien] Hund's Exchange parameter (J)

[Wien2k User]

 Dear Prof. Tran and WIEN2k users;

I found in Anisimov's paper the following relation to calculate J
J=E3d'up'(n+0.5,n-0.5)- E3d'dn'(n+0.5,n-0.5)
but I think that the energy of the spin-up electrons is more stable
compared to that of Dn electrons and that's why I found a negative energy
(Do you think that this relationship is reversed?) or my reasoning is wrong
and I have to review my calculations?

Thank you in advance

2018-05-11 18:47 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>:

> Thank you very much
>
> 2018-05-11 16:09 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>:
>
>> Dear Prof. P. BLAHA and WIEN2k users;
>>
>> I want to estimate the effective value of Hubbard term  "Ueff=U-J"
>>
>> Can the Hund's Exchange parameter (J) be negative?
>>
>> Thank you very much.
>>
>
>
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Re: [Wien] Hund's Exchange parameter (J)

[Wien2k User]

Thank you very much

2018-05-11 16:09 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>:

> Dear Prof. P. BLAHA and WIEN2k users;
>
> I want to estimate the effective value of Hubbard term  "Ueff=U-J"
>
> Can the Hund's Exchange parameter (J) be negative?
>
> Thank you very much.
>
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[Wien] Hund's Exchange parameter (J)

[Wien2k User]

Dear Prof. P. BLAHA and WIEN2k users;

I want to estimate the effective value of Hubbard term  "Ueff=U-J"

Can the Hund's Exchange parameter (J) be negative?

Thank you very much.
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[Wien] PBEsol and PBE

[Wien2k User]

 Dear WIEN2k users;

I made an optimization of a magnetic compound with the two funtional
(GGA-PBE and PBEsol) while keeping the same input parameters  (RMT, RKmax,
... etc).

Optimization with GGA-PBEsol gave me a antiferromagnetic behavior while
that of PBE gave me a ferromagnetic behavior.

I ask you to explain to me why this difference and which of the two
functional is right.

Thank you in advance.
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[Wien] Optimization of fraction of exact exchange

[Wien2k User]

Dear Wien2k users:

In a recently published work using Hybrid Funtional I read that the authors
have optimized the fraction of exact exchange but I did not understand how
to choose its optimal value

My question is how to optimize the fraction of exact exchange (alpha)
*.*
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Re: [Wien] Gap calculated with GGA+U, mBJ and HF

[Wien2k User]

Thank you very much Dr. Fabien Tran

2017-08-07 14:13 GMT+02:00 <t...@theochem.tuwien.ac.at>:

> The answer given by GW, GGA+U and mBJ is probably the correct one,
> but one has to be careful for strongly correlated systems, since
> it is easy to get a solution that is not the ground state one.
>
>
> On Monday 2017-08-07 13:57, Wien2k User wrote:
>
> Date: Mon, 7 Aug 2017 13:57:45
>> From: Wien2k User <wien2k.u...@gmail.com>
>> Reply-To: A Mailing list for WIEN2k users <w...@zeus.theochem.tuwien.ac.
>> at>
>> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>> Cc: Victor Luaña <vic...@fluor.quimica.uniovi.es>
>> Subject: Re: [Wien] Gap calculated with GGA+U, mBJ and HF
>>
>>
>> Thank you Dr.Víctor Luaña and Dr  Karel Vyborny
>>
>>
>> My problem is that I found two results that give different electronic
>> behavior
>>
>> Depending on Dr. Fabien Tran response, HF overestimate the gap.
>> And I think GW, GGA+U and mBJ potential are better adapt to estimate the
>> gap and I think their results for the studied material indicates that it is
>> semimetal pending confirmation.
>>
>> 2017-08-07 12:50 GMT+02:00 Víctor Luaña Cabal <
>> vic...@fluor.quimica.uniovi.es>:
>>  On Mon, Aug 07, 2017 at 11:02:19AM +0200, Wien2k User wrote:
>>  > But for my problem is what I have to say that the material is
>> semimetalic
>>  > since this result is obtained with GW, GGA+U and mBJ?.
>>  > Or I have to present all the results even those obtained by HF and
>> I would
>>  > say that the calculations gave different results pending
>> confirmation of
>>  > the experiment?
>>  >
>>
>>  You adopt the position that theory is only justified if it is in
>>  agreement with an experiment. There are many people adopting that
>> point
>>  of view, but it is *not* the only one. An excellent article can
>> examine
>>  deeply which are the factors that control the property you are
>> interested
>>  in, for instance. Or explaining why those factors are important. A
>>  tinkertoy model can be the main contribution to an extraordinary
>> Physical
>>  Review Letters.
>>
>>  Remember that theory contributes to knowledge, and only when theory
>> is
>>  so well polished that it can compete in agreement and precision with
>>  experimental measurements it can contribute to databases of
>> properties.
>>
>>  Being realistic,  a careful examination of the articles published
>>  lately (a few years) in the journal you want to send your research is
>>  the best step in determining the orientation of your contribution.
>>  Many contributions tend to use "results pending confirmation" and the
>>  referee answer may be 'let us wait to the experiments' ... ;-)
>>
>>  Best regards,
>>   Víctor Luaña
>>
>>  --
>>  .  ."Half of the US people use twitter to form its opinion
>> and half
>> / `' \   also elect the US president. I only hope they are not
>> the same
>>/(o)(o)\  half". --From a sentence by Gore Vidal
>>   /`. \/ .'\
>>  /   '`'`   \
>>  |  \'`'`/  |
>>  |  |'`'`|  |
>>   \/`'`'`'\/
>>  ==(((==)))===+=
>> ==
>>  ! Dr.Víctor Luaña, in silico chemist & prof. !
>>  ! Departamento de Química Física y Analítica !
>>  ! Universidad de Oviedo, 33006-Oviedo, Spain !
>>  ! e-mail:  <vic...@fluor.quimica.uniovi.es>  !
>>  ! phone: +34-985-103491  fax: +34-985-103125 !
>>  ++
>>   GroupPage: <http://azufre.quimica.uniovi.es/>
>>   Articles:  <http://scholar.google.com/cit
>> ations?user=Ibl1BWAJ=es>
>>   git-hub:   <https://github.com/aoterodelaroza>
>>   ORCID: -0003-4585-4627; RID: H-2045-2015
>>
>>  ___
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>>  http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>  SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
>> e...@zeus.theochem.tuwien.ac.at/index.html
>>
>>
>>
>>
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Re: [Wien] Gap calculated with GGA+U, mBJ and HF

[Wien2k User]

Thank you Dr.Víctor Luaña and Dr  Karel Vyborny


My problem is that I found two results that give different electronic
behavior

Depending on Dr. Fabien Tran response, HF overestimate the gap.
And I think GW, GGA+U and mBJ potential are better adapt to estimate the
gap and I think their results for the studied material indicates that it is
semimetal pending confirmation.

2017-08-07 12:50 GMT+02:00 Víctor Luaña Cabal <
vic...@fluor.quimica.uniovi.es>:

> On Mon, Aug 07, 2017 at 11:02:19AM +0200, Wien2k User wrote:
> > But for my problem is what I have to say that the material is semimetalic
> > since this result is obtained with GW, GGA+U and mBJ?.
> > Or I have to present all the results even those obtained by HF and I
> would
> > say that the calculations gave different results pending confirmation of
> > the experiment?
> >
>
> You adopt the position that theory is only justified if it is in
> agreement with an experiment. There are many people adopting that point
> of view, but it is *not* the only one. An excellent article can examine
> deeply which are the factors that control the property you are interested
> in, for instance. Or explaining why those factors are important. A
> tinkertoy model can be the main contribution to an extraordinary Physical
> Review Letters.
>
> Remember that theory contributes to knowledge, and only when theory is
> so well polished that it can compete in agreement and precision with
> experimental measurements it can contribute to databases of properties.
>
> Being realistic,  a careful examination of the articles published
> lately (a few years) in the journal you want to send your research is
> the best step in determining the orientation of your contribution.
> Many contributions tend to use "results pending confirmation" and the
> referee answer may be 'let us wait to the experiments' ... ;-)
>
> Best regards,
>  Víctor Luaña
>
> --
> .  ."Half of the US people use twitter to form its opinion and half
>/ `' \   also elect the US president. I only hope they are not the same
>   /(o)(o)\  half". --From a sentence by Gore Vidal
>  /`. \/ .'\
> /   '`'`   \
> |  \'`'`/  |
> |  |'`'`|  |
>  \/`'`'`'\/
> ==(((==)))===+===
> ! Dr.Víctor Luaña, in silico chemist & prof. !
> ! Departamento de Química Física y Analítica !
> ! Universidad de Oviedo, 33006-Oviedo, Spain !
> ! e-mail:  <vic...@fluor.quimica.uniovi.es>  !
> ! phone: +34-985-103491  fax: +34-985-103125 !
> ++
>  GroupPage: <http://azufre.quimica.uniovi.es/>
>  Articles:  <http://scholar.google.com/citations?user=Ibl1BWAJ=es>
>  git-hub:   <https://github.com/aoterodelaroza>
>  ORCID: -0003-4585-4627; RID: H-2045-2015
>
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> wien@zeus.theochem.tuwien.ac.at/index.html
>
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Re: [Wien] Gap calculated with GGA+U, mBJ and HF

[Wien2k User]

thank you for your answers

But for my problem is what I have to say that the material is semimetalic
since this result is obtained with GW, GGA+U and mBJ?.
Or I have to present all the results even those obtained by HF and I would
say that the calculations gave different results pending confirmation of
the experiment?


2017-08-07 8:38 GMT+02:00 Víctor Luaña Cabal <vic...@fluor.quimica.uniovi.es
>:

> On Mon, Aug 07, 2017 at 01:32:04AM +0200, Wien2k User wrote:
> > I calculated the gap of a material whose experimental value is unknown.
> >
> > With GGA+U, mBJ potential and GW, I found that this material is semimetal
> > (a slight band overlap) but with HF i found it to be semiconductor of
> very
> > small gap.
> >
> > How can I know what is the real nature of the gap of this material?
> >
> > This calculation is a part of a future paper so I have to put all found
> >  results (GGA + U, mBJ, GW and HF) in spite of what give deferent nature
> or
> > I have to adopt that of the HF since it is a more accurate method?
>
> This is a very good question related to the nature and philosophy of
> theoretical calculations.
>
> Assuming that the role of a theoretical calculation is predicting or
> duplicating the experimental results is a dead way when the theory is yet
> imprecise or incompletely developed.
>
> In fact, as theory matures it becomes a part of engineering and it
> can be accepted that doing a calculation can sustitute performing an
> experiment. When designing a building or a bridge. Nobody would accept
> that a good resistence analysis is missed, but that means that materials
> resistence is well known in advance.
>
> Until theory reaches that point of development, the role of a good
> calculation is determining how dependent are the obtained properties
> to the inner parameters of the calculation. So, in your example,
> I would give more value to exploring the effects and meaning of the
> different methods.
>
> Also the examination of families of compounds in looking for the most
> promising candidates can be of great help, even in early stages of
> a research.
>
> Hope this helps,
> Víctor Luaña
> --
> .  ."Half of the US people use twitter to form its opinion and half
>/ `' \   also elect the US president. I only hope they are not the same
>   /(o)(o)\  half". --From a sentence by Gore Vidal
>  /`. \/ .'\
> /   '`'`   \
> |  \'`'`/  |
> |  |'`'`|  |
>  \/`'`'`'\/
> ==(((==)))===+===
> ! Dr.Víctor Luaña, in silico chemist & prof. !
> ! Departamento de Química Física y Analítica !
> ! Universidad de Oviedo, 33006-Oviedo, Spain !
> ! e-mail:  <vic...@fluor.quimica.uniovi.es>  !
> ! phone: +34-985-103491  fax: +34-985-103125 !
> ++
>  GroupPage: <http://azufre.quimica.uniovi.es/>
>  Articles:  <http://scholar.google.com/citations?user=Ibl1BWAJ=es>
>  git-hub:   <https://github.com/aoterodelaroza>
>  ORCID: -0003-4585-4627; RID: H-2045-2015
> ___
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> wien@zeus.theochem.tuwien.ac.at/index.html
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[Wien] Gap calculated with GGA+U, mBJ and HF

[Wien2k User]

Dear Wien2k users;

I calculated the gap of a material whose experimental value is unknown.

With GGA+U, mBJ potential and GW, I found that this material is semimetal
(a slight band overlap) but with HF i found it to be semiconductor of very
small gap.

How can I know what is the real nature of the gap of this material?

This calculation is a part of a future paper so I have to put all found
 results (GGA + U, mBJ, GW and HF) in spite of what give deferent nature or
I have to adopt that of the HF since it is a more accurate method?
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Re: [Wien] Spin part of the magnetic susceptibility

[Wien2k User]

Thank you very very much Dr. Martin Pieper

2017-07-21 13:33 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>:

> Dear Wien2k Users;
> I am still waiting for an answer from Prof P.Blaha or Wien2k users
>
> 2017-07-20 2:03 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>:
>
>> dear wien2k users;
>>
>>
>> How to calculate the spin part of the magnetic susceptibility for a
>> ferromagnetic metal since the magnetic moment is different from zero.
>>
>
>
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Re: [Wien] Spin part of the magnetic susceptibility

[Wien2k User]

Dear Wien2k Users;
I am still waiting for an answer from Prof P.Blaha or Wien2k users

2017-07-20 2:03 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>:

> dear wien2k users;
>
>
> How to calculate the spin part of the magnetic susceptibility for a
> ferromagnetic metal since the magnetic moment is different from zero.
>
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Re: [Wien] magnetic susceptibility for a ferromagnetic metal or for a ferromagnetic semiconductor

[Wien2k User]

Thank you very much for your response

How to calculate the spin part of the magnetic susceptibility for a
ferromagnetic metal since the magnetic moment is different from zero.

2017-07-19 13:34 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>:

> I did not underestimate his answer and the proof I thanked him and I
> apologize if I did not convey my message well
>
> 2017-07-19 12:48 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>:
>
>> Dear Fecher, Gerhard
>>
>> You can answer me directly instead of asking me all these questions
>> otherwise I thank you for your answer and I will look for this book to read
>> it and in the meantime I will wait for the answers of the users and prof P.
>> Blaha that I much prefer.
>>
>> 2017-07-19 3:47 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>:
>>
>>> dear wien2k user
>>>
>>> From the userguide we find how to calculate the magnetic susceptibility
>>> for an insulator or a paramagnetic metal but how to calculate the magnetic
>>> susceptibility for a ferromagnetic metal or for a ferromagnetic
>>> semiconductor?
>>>
>>
>>
>
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[Wien] Spin part of the magnetic susceptibility

[Wien2k User]

dear wien2k users;


How to calculate the spin part of the magnetic susceptibility for a
ferromagnetic metal since the magnetic moment is different from zero.
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Re: [Wien] magnetic susceptibility for a ferromagnetic metal or for a ferromagnetic semiconductor

[Wien2k User]

I did not underestimate his answer and the proof I thanked him and I
apologize if I did not convey my message well

2017-07-19 12:48 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>:

> Dear Fecher, Gerhard
>
> You can answer me directly instead of asking me all these questions
> otherwise I thank you for your answer and I will look for this book to read
> it and in the meantime I will wait for the answers of the users and prof P.
> Blaha that I much prefer.
>
> 2017-07-19 3:47 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>:
>
>> dear wien2k user
>>
>> From the userguide we find how to calculate the magnetic susceptibility
>> for an insulator or a paramagnetic metal but how to calculate the magnetic
>> susceptibility for a ferromagnetic metal or for a ferromagnetic
>> semiconductor?
>>
>
>
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Re: [Wien] magnetic susceptibility for a ferromagnetic metal or for a ferromagnetic semiconductor

[Wien2k User]

Dear Fecher, Gerhard

You can answer me directly instead of asking me all these questions
otherwise I thank you for your answer and I will look for this book to read
it and in the meantime I will wait for the answers of the users and prof P.
Blaha that I much prefer.

2017-07-19 3:47 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>:

> dear wien2k user
>
> From the userguide we find how to calculate the magnetic susceptibility
> for an insulator or a paramagnetic metal but how to calculate the magnetic
> susceptibility for a ferromagnetic metal or for a ferromagnetic
> semiconductor?
>
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[Wien] magnetic susceptibility for a ferromagnetic metal or for a ferromagnetic semiconductor

[Wien2k User]

dear wien2k user

>From the userguide we find how to calculate the magnetic susceptibility for
an insulator or a paramagnetic metal but how to calculate the magnetic
susceptibility for a ferromagnetic metal or for a ferromagnetic
semiconductor?
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[Wien] probelem with x lapw -band -p with w2web

[Wien2k User]

Dear Prof. P. Blaha;

I inform you that there is a problem with the command x lapw -band -p with
w2web, the calculation starts in the home/user directory and not in the
calculation directory.

I note that this command  works well on terminal.
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[Wien] -quota option

[Wien2k User]

Dear Prof P.Blaha and wien2k users;

How to choose XXX k-point for the -quota XXX option because the calculation
exceeds the capacity of 1 TB
I tried with XXX = 100 and 999 but the problem persists
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[Wien] The unit of -kbT option

[Wien2k User]

Dear Wien2k users;


The unit of -kbT "xxx" in NMR calculation is mRy or Ry.
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Re: [Wien] estimation of magnetic susceptibility

[Wien2k User]

Dear  Prof P. Blaha

I have a problem to modifie the case.vorbup_100T file because I did not
find the details in the userguide and I would be very grateful if you can
explain how to complete it (For example ; the meaning of "nsp" and  "number
of L is the maximum of L?)

2017-06-22 18:44 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>:

> Thank you very much Prof P. Blaha.
>
> 2017-06-22 12:45 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>:
>
>> Dear Wien2k Users;
>> I am still waiting for an answer from Prof P.Blaha or Wien2k users.
>>
>> "How can I estimate the magnetic susceptibility for a metalic compound
>> with Wien2k?"
>>
>> 2017-06-18 17:57 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>:
>>
>>> Dear Wien2k users,
>>>
>>> How can I estimate the magnetic susceptibility for a metalic compound
>>> with Wien2k?
>>>
>>
>>
>
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Re: [Wien] estimation of magnetic susceptibility

[Wien2k User]

Thank you very much Prof P. Blaha.

2017-06-22 12:45 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>:

> Dear Wien2k Users;
> I am still waiting for an answer from Prof P.Blaha or Wien2k users.
>
> "How can I estimate the magnetic susceptibility for a metalic compound
> with Wien2k?"
>
> 2017-06-18 17:57 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>:
>
>> Dear Wien2k users,
>>
>> How can I estimate the magnetic susceptibility for a metalic compound
>> with Wien2k?
>>
>
>
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Re: [Wien] estimation of magnetic susceptibility

[Wien2k User]

Dear Wien2k Users;
I am still waiting for an answer from Prof P.Blaha or Wien2k users.

"How can I estimate the magnetic susceptibility for a metalic compound with
Wien2k?"

2017-06-18 17:57 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>:

> Dear Wien2k users,
>
> How can I estimate the magnetic susceptibility for a metalic compound with
> Wien2k?
>
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[Wien] estimation of magnetic susceptibility

[Wien2k User]

Dear Wien2k users,

How can I estimate the magnetic susceptibility for a metalic compound with
Wien2k?
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Re: [Wien] Problem with MPI

[Wien2k User]

Dear Professor P. BLAHA

I used the following parallel_options file and the problem was solved:
setenv TASKSET "no"
setenv USE_REMOTE 0
setenv MPI_REMOTE 0
setenv WIEN_GRANULARITY 1
setenv WIEN_MPIRUN "mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_"


2017-05-16 18:01 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>:

> thank you for your answer but is there a problem in my machines files?
>
> 1:localhost:8
> granularity:1
> extrafine:1
>
> 2017-05-16 17:40 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>:
>
>> Dear wien2k users:
>>
>> I always wait for your comments and I also inform you that calculation
>> with wien2k_14 works very well but with wien2k_16 give this error
>>
>> the part LPW1 works well but that of LAPW2 stops with the following error
>>
>> LAPW0
>> LAPW1
>> LAPW2 - FERMI; weights written
>>
>> @: Expression Syntax.
>>
>>
>>
>> this is the machinefile
>>
>> 1:localhost:8 (because i have i7 with 8 cores)
>> granularity:1
>> extrafine:1
>>
>> How to resolve this problem please
>>
>>
>>
>> 2017-05-16 10:26 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>:
>>
>>> Dear wien2k users:
>>>
>>> I started a  calculation with *shared* memory machines file
>>> 1:localhost:8 (because i have i7 with 8 cores)
>>> granularity:1
>>> extrafine:1
>>>
>>>
>>> the part LPW1 works well but that of LAPW2 stops with the following error
>>>
>>> LAPW0
>>> LAPW1
>>> LAPW2 - FERMI; weights written
>>>
>>> @: Expression Syntax.
>>>
>>> How to resolve this problem please
>>>
>>>
>>>
>>
>
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Re: [Wien] Problem with MPI

[Wien2k User]

thank you for your answer but is there a problem in my machines files?

1:localhost:8
granularity:1
extrafine:1

2017-05-16 17:40 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>:

> Dear wien2k users:
>
> I always wait for your comments and I also inform you that calculation
> with wien2k_14 works very well but with wien2k_16 give this error
>
> the part LPW1 works well but that of LAPW2 stops with the following error
>
> LAPW0
> LAPW1
> LAPW2 - FERMI; weights written
>
> @: Expression Syntax.
>
>
>
> this is the machinefile
>
> 1:localhost:8 (because i have i7 with 8 cores)
> granularity:1
> extrafine:1
>
> How to resolve this problem please
>
>
>
> 2017-05-16 10:26 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>:
>
>> Dear wien2k users:
>>
>> I started a  calculation with *shared* memory machines file
>> 1:localhost:8 (because i have i7 with 8 cores)
>> granularity:1
>> extrafine:1
>>
>>
>> the part LPW1 works well but that of LAPW2 stops with the following error
>>
>> LAPW0
>> LAPW1
>> LAPW2 - FERMI; weights written
>>
>> @: Expression Syntax.
>>
>> How to resolve this problem please
>>
>>
>>
>
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Re: [Wien] Problem with MPI

[Wien2k User]

Dear wien2k users:

I always wait for your comments and I also inform you that calculation with
wien2k_14 works very well but with wien2k_16 give this error

the part LPW1 works well but that of LAPW2 stops with the following error

LAPW0
LAPW1
LAPW2 - FERMI; weights written

@: Expression Syntax.



this is the machinefile

1:localhost:8 (because i have i7 with 8 cores)
granularity:1
extrafine:1

How to resolve this problem please



2017-05-16 10:26 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>:

> Dear wien2k users:
>
> I started a  calculation with *shared* memory machines file
> 1:localhost:8 (because i have i7 with 8 cores)
> granularity:1
> extrafine:1
>
>
> the part LPW1 works well but that of LAPW2 stops with the following error
>
> LAPW0
> LAPW1
> LAPW2 - FERMI; weights written
>
> @: Expression Syntax.
>
> How to resolve this problem please
>
>
>
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[Wien] Problem with MPI

[Wien2k User]

Dear wien2k users:

I started a  calculation with *shared* memory machines file
1:localhost:8 (because i have i7 with 8 cores)
granularity:1
extrafine:1


the part LPW1 works well but that of LAPW2 stops with the following error

LAPW0
LAPW1
LAPW2 - FERMI; weights written

@: Expression Syntax.

How to resolve this problem please
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[Wien] SRC_w2w

[Wien2k User]

Dear users:

I think that the source file of wien2wannier is not complete because there
are not the lib lib and libr files in the SRC_w2w directory that are
essential to compile it.


Do you have any comments?
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[Wien] Need help for calculating Ueff

[Wien2k User]

Dear Prof. Blaha and Wien2k users,


I want to estimate Ueff for the Mn atom (3d5) using the method
described by Georg
K. H. Madsen and Pavel Novak
For E3d (+ 1 / 2e) (I have no problem) and configuration is;
Up   Dn
.   
3, 2, 4   3, 2, 4
3, -3, 2  3, -3, 1

But for E3d (- 1 / 2e)  I started a calculation with diffrents
configutation but I found different results so which one is right:
UpDn
.
3, 2, 4 3, 2, 2  ===> Ueff=5.51 eV
3, -3, 23, -3, 1

UpDn
.
3, 2, 3 3, 2, 4 ===> Ueff= 4.67 eV
3, -3,13, -3, 1


UpDn
.
3, 2, 4 3, 2, 3 ===> Ueff=5.14 eV
3, -3, 13, -3, 1


the configutation
UpDn
.
3, 2, 4 3, 2, 3
3, -3, 23, -3, 0

stops with an error (devision on zero
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Re: [Wien] A question about case.inc

[Wien2k User]

Thank you for your answer

I started a calculation with both configutation but that of:
UpDn
.
3, 2, 4 3, 2, 2
3, -3, 23, -3, 1


 the configutation works well but the first with the configuration
UpDn
.
3, 2, 4 3, 2, 3
3, -3, 23, -3, 0

stops with an error (devision on zero)

2017-03-24 3:16 GMT+01:00 Wien2k User <wien2k.u...@gmail.com>:

> Dear wien2k users;
>
> I want to estimate Ueff for the Mn atom (3d5) using the method described
> by Georg K. H. Madsen and Pavel Novak
> For E3d (+ 1 / 2e) (I have no problem) and configuration is;
> Up   Dn
> .   
> 3, 2, 4   3, 2, 4
> 3, -3, 2  3, -3, 1
>
> But for E3d (- 1 / 2e); Do I have to set the following configuration?
> UpDn
> .
> 3, 2, 4 3, 2, 3
> 3, -3, 23, -3, 0
> Or;
>
> Up   Dn
> .   
> 3, 2, 4   3, 2, 2
> 3, -3, 2  3, -3, 1
> Which is right?
>
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[Wien] A question about case.inc

[Wien2k User]

Dear wien2k users;

I want to estimate Ueff for the Mn atom (3d5) using the method
described by Georg
K. H. Madsen and Pavel Novak
For E3d (+ 1 / 2e) (I have no problem) and configuration is;
Up   Dn
.   
3, 2, 4   3, 2, 4
3, -3, 2  3, -3, 1

But for E3d (- 1 / 2e); Do I have to set the following configuration?
UpDn
.
3, 2, 4 3, 2, 3
3, -3, 23, -3, 0
Or;

Up   Dn
.   
3, 2, 4   3, 2, 2
3, -3, 2  3, -3, 1
Which is right?
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Re: [Wien] How to estimate the value of Ueff for f states using LDA + U

[Wien2k User]

Thank you very much Dr. Gerhard H. Fecher.

2017-03-22 12:36 GMT+01:00 Wien2k User <wien2k.u...@gmail.com>:

> Dear Wien2k users,
>
> How to estimate the value of Ueff for f states using LDA + U in the case
> wheneI have no experimental value.
>
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[Wien] How to estimate the value of Ueff for f states using LDA + U

[Wien2k User]

Dear Wien2k users,

How to estimate the value of Ueff for f states using LDA + U in the case
wheneI have no experimental value.
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Re: [Wien] How to estimate the value of Ueff using LDA + U

[Wien2k User]

Thank you Dr. Gerhard H. Fecher for your answer but how to estimate Ueff in
the case where I have no experimental value.

2017-03-20 10:35 GMT+01:00 Wien2k User <wien2k.u...@gmail.com>:

> Dear Wien2k users,
>
> How to estimate the value of Ueff using LDA + U a heusler compound.
>
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[Wien] How to estimate the value of Ueff using LDA + U

[Wien2k User]

Dear Wien2k users,

How to estimate the value of Ueff using LDA + U a heusler compound.
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[Wien] maximum value of Ueff in case.inorb

[Wien2k User]

Dear Wien2k users,


What is the maximum value of Ueff in case.inorb? Can we go beyond 0.52 Ry?
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Re: [Wien] Problem with testpara

[Wien2k User]

Thank you very much for your answer


I used this configuration because the nodes do not have the same
performance (one machine faster than another)

I copied lapwpara and it works very well but I would be grateful if you
could explain to me how to use 'balance' with the new file lapwpara

2017-02-21 15:01 GMT+01:00 Wien2k User <wien2k.u...@gmail.com>:

> Thank you very much for your answer
>
> I tried this change but it gives the same thing (no change is made) but
> with wien2k_14 it changes and it does not give the same thing relatively to
> version 16.
>
> 2017-02-21 14:39 GMT+01:00 Wien2k User <wien2k.u...@gmail.com>:
>
>> Dear Wien2k users,
>>
>> I am still waiting for an answer from Prof P.Blaha or Wien2k users.
>>
>> 2017-02-20 1:28 GMT+01:00 Wien2k User <wien2k.u...@gmail.com>:
>>
>>> Dear Prof P.Blaha,
>>>
>>> I launched a calculation with 126 k-point under a cluster but when I run
>>> the testpara_lapw with wien2k_16 and wien2k_14 with the same machine file
>>> below, the first version attribute 6 k-point for each thread of machine-1
>>> and 5 k-point for machine-2 and machine-3 but version 14 assigns 8 k-point
>>> for machine-1  and 3 k-point for machine-2 and machine-3. The two versions
>>> do not give the same thing and I prefer the distribution of version 14. how
>>> to apply this distribution with version 16?
>>>
>>>
>>> .machines:
>>>
>>> 2 :machine-1
>>>
>>> 2 :machine-1
>>>
>>> 2 :machine-1
>>>
>>> 2 :machine-1
>>>
>>> 2 :machine-1
>>>
>>> 2 :machine-1
>>>
>>> 2 :machine-1
>>>
>>> 2 :machine-1
>>>
>>> 2 :machine-1
>>>
>>> 2 :machine-1
>>>
>>> 1 :machine-2
>>>
>>> 1 :machine-2
>>>
>>> 1 :machine-2
>>>
>>> 1 :machine-2
>>>
>>> 1 :machine-3
>>>
>>> 1 :machine-3
>>>
>>> 1 :machine-3
>>>
>>> 1 :machine-3
>>>
>>> 1 :machine-3
>>>
>>> 1 :machine-3
>>>
>>> 1 :machine-3
>>>
>>> 1 :machine-3
>>>
>>
>>
>
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Re: [Wien] Problem with testpara

[Wien2k User]

Dear Wien2k users,

I am still waiting for an answer from Prof P.Blaha or Wien2k users.

2017-02-20 1:28 GMT+01:00 Wien2k User <wien2k.u...@gmail.com>:

> Dear Prof P.Blaha,
>
> I launched a calculation with 126 k-point under a cluster but when I run
> the testpara_lapw with wien2k_16 and wien2k_14 with the same machine file
> below, the first version attribute 6 k-point for each thread of machine-1
> and 5 k-point for machine-2 and machine-3 but version 14 assigns 8 k-point
> for machine-1  and 3 k-point for machine-2 and machine-3. The two versions
> do not give the same thing and I prefer the distribution of version 14. how
> to apply this distribution with version 16?
>
>
> .machines:
>
> 2 :machine-1
>
> 2 :machine-1
>
> 2 :machine-1
>
> 2 :machine-1
>
> 2 :machine-1
>
> 2 :machine-1
>
> 2 :machine-1
>
> 2 :machine-1
>
> 2 :machine-1
>
> 2 :machine-1
>
> 1 :machine-2
>
> 1 :machine-2
>
> 1 :machine-2
>
> 1 :machine-2
>
> 1 :machine-3
>
> 1 :machine-3
>
> 1 :machine-3
>
> 1 :machine-3
>
> 1 :machine-3
>
> 1 :machine-3
>
> 1 :machine-3
>
> 1 :machine-3
>
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