Re: [Wien] case.inkram

[karima Physique]

Thank you very much for all these details

Le sam. 16 janv. 2021 à 19:24, Gavin Abo  a écrit :

> On slide 19 of
>
>
> http://susi.theochem.tuwien.ac.at/events/ws2017/notes/Laskowski_optic-xas.pdf
>
> it has "broadening for Drude terms choose gamma for each case".
>
> The above statement may be advising to do an extensive literature survey
> for the specific structure under calculation.
>
> Slide 20 has 0.1 for a metal and 0.05 for semiconductor.
>
> When fitting a curve to experimental data such as in Origin [
> https://my.originlab.com/forum/topic.asp?TOPIC_ID=10648 ], starting
> guess values may be needed in the Values column in the fit window:
>
> https://www.originlab.com/doc/Tutorials/Fitting-NLFit-Basic
>
> Perhaps, those slide 20 values are typically a good starting guess value.
>
> You might see if you can find the value in a table on online. For example:
>
> See table under "Application to materials" in:
>
>
> https://www.horiba.com/fileadmin/uploads/Scientific/Downloads/OpticalSchool_CN/TN/ellipsometer/Drude_Dispersion_Model.pdf
>
> See Table 4 in article titled "Conductive nitrides: Growth principles,
> optical and electronic properties, and their perspectives in photonics
> and plasmonics":
>
> https://doi.org/10.1016/j.mser.2017.11.001
>
> See Table 1 and others in article titled "Fitting the optical constants
> of gold, silver, chromium, titanium, and aluminum in the visible
> bandwidth":
>
> https://doi.org/10.1117/1.JNP.8.083097
>
> On 1/15/2021 6:26 PM, karima Physique wrote:
> > Dear WIEN2k users,
> > for intraband contribution, where can I  find the value of Gamma for
> > Drude term
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[Wien] case.inkram

[karima Physique]

Dear WIEN2k users,
for intraband contribution, where can I  find the value of Gamma for Drude
term
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[Wien] monoclinic optimization

[karima Physique]

Dear WIEN2k users,

How to find the optimized structure after an optimization using option 7 (a
b c and gamma) for monoclinic case?
Thank you in advance
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[Wien] w2wc parallel

[karima Physique]

Dear wien2k users,

When I run the x w2w -p command, I see that there is a one core occupied
(non-parallel) despite the presence of the machine file

Any suggestions?
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Re: [Wien] omp vs mpi for LAPW1

[karima Physique]

Dear Prof. Blaha;

indeed, with omp_4 I got almost the same time as with omp_12 (and even a
little faster)
for NMATMAX, I took the default 19000 (which I think is  sufficient)

Le jeu. 27 août 2020 à 14:00, Peter Blaha  a
écrit :

> > For omp, I noticed that the calculation takes the 12 threads,
>
> Of course. But this does NOT mean that it runs 12 times faster then with
> one thread. Test the speed (wall time) for 1,2,4,8,12 cores and look at
> your speedup.
>
> > I compiled wien2k with intel cluster (2018) (ifort mpiifort+mkl)
> > The option file is in attachment
>
>
> Do you see 12 lapw1_mpi jobs running simultaneously with nearly 100$ cpu
> in a "top" command ??
>
> What are the actual run times (and you NMAT size)
>
> >
> > Le jeu. 27 août 2020 à 13:11, Peter Blaha  > <mailto:pbl...@theochem.tuwien.ac.at>> a écrit :
> >
> > Clearly, omp_global:12   is NOT efficient for lapw1. The
> > diagonalization
> > does not scale for so many cores.
> >
> > Otherwise it means that your mpi-installation (what are you using ?
> > ifort, gfortran, which mpi, blas, scalapack, elpa, ...) is VERY bad.
> >
> >
> > On 8/27/20 1:44 PM, karima Physique wrote:
> >  > Dear Wien2k users,
> >  >
> >  > A calculation with 38 equivalent atoms (96 inequivalent   ), we
> > found
> >  > that using lapw1 with omp_global is very faster than lapw1_mpi
> >  > machine file 1
> >  > omp_global: 12
> >  > 1: node1
> >  > machine file 2
> >  > 1: node1:12
> >  > Have you any comment on this?
> >  >
> >  > ___
> >  > Wien mailing list
> >  > Wien@zeus.theochem.tuwien.ac.at
> > <mailto:Wien@zeus.theochem.tuwien.ac.at>
> >  > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >  > SEARCH the MAILING-LIST at:
> >
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >  >
> >
> > --
> >
> > P.Blaha
> >
>  --
> > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> > Email: bl...@theochem.tuwien.ac.at
> > <mailto:bl...@theochem.tuwien.ac.at>WIEN2k: http://www.wien2k.at
> > WWW: http://www.imc.tuwien.ac.at/TC_Blaha
> >
>  --
> > ___
> > 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
> >
> >
> > ___
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> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >
>
> --
>
>P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
> --
> ___
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Re: [Wien] omp vs mpi for LAPW1

[karima Physique]

Thank you for your reply,
For omp, I noticed that the calculation takes the 12 threads,
I compiled wien2k with intel cluster (2018) (ifort mpiifort+mkl)
The option file is in attachment

Le jeu. 27 août 2020 à 13:11, Peter Blaha  a
écrit :

> Clearly, omp_global:12   is NOT efficient for lapw1. The diagonalization
> does not scale for so many cores.
>
> Otherwise it means that your mpi-installation (what are you using ?
> ifort, gfortran, which mpi, blas, scalapack, elpa, ...) is VERY bad.
>
>
> On 8/27/20 1:44 PM, karima Physique wrote:
> > Dear Wien2k users,
> >
> > A calculation with 38 equivalent atoms (96 inequivalent   ), we found
> > that using lapw1 with omp_global is very faster than lapw1_mpi
> > machine file 1
> > omp_global: 12
> > 1: node1
> > machine file 2
> > 1: node1:12
> > Have you any comment on this?
> >
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >
>
> --
>
>P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
> --
> ___
> 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
>


WIEN2k_OPTIONS
Description: Binary data
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[Wien] omp vs mpi for LAPW1

[karima Physique]

Dear Wien2k users,

A calculation with 38 equivalent atoms (96 inequivalent   ), we found that
using lapw1 with omp_global is very faster than lapw1_mpi
machine file 1
omp_global: 12
1: node1
machine file 2
1: node1:12
Have you any comment on this?
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Re: [Wien] orbital part of magnetic susceptibility

[karima Physique]

Dear Prof. P Blaha and F. Tran

if I understand correctly, for the different parts of the susceptibility, I
can use the induced field of each part and I can use the equation 5.1 of
the userguide
Is this correct?

Le lun. 13 mai 2019 à 22:41, karima Physique  a
écrit :

> Thank you prof. F. Tran for your reply
>
> This document is very important which explains the method to calculate the
> internal field (orbital and dipolar) but I just want to know how to get the
> orbital susceptibility once the hyperfine field is known for spin polarized
> case
>
>
>
>
> Le lun. 13 mai 2019 à 22:22,  a écrit :
>
>> Some guidance here:
>>
>> https://www.bc.edu/content/dam/bc1/schools/mcas/physics/pdf/wien2k/Hyperfine_NMR.pdf
>>
>>
>> On Monday 2019-05-13 22:19, karima Physique wrote:
>>
>> >Date: Mon, 13 May 2019 22:19:28
>> >From: karima Physique 
>> >Reply-To: A Mailing list for WIEN2k users <
>> wien@zeus.theochem.tuwien.ac.at>
>> >To: A Mailing list for WIEN2k users 
>> >Subject: Re: [Wien] orbital part of magnetic susceptibility
>> >
>> >Dear Prof. P. BLAHA
>> >Thank you very much for your reply
>> >
>> >I want to know why I have to calculate the internal field.
>> > will the orbital susceptibility obtained by a nmr calculation not be
>> well estimated in the magnetic case?
>> >what is the method used to estimate it in the case where the value of
>> the internal field is known?
>> >
>> >Thank you very much
>> >
>> >Le lun. 13 mai 2019 à 07:34, Peter Blaha 
>> a écrit :
>> >  In a spin-polarized case, you have an internal magnetic moment
>> (field).
>> >  This is usually MUCH larger (eg. in bcc Fe ~ 30 T) than the induced
>> >  field due to an external magnetic field (ppm or %, i.e. 0.1 T for
>> an
>> >  external field of 10 T).
>> >
>> >  To calculate the internal magnetic field, you look at the spin
>> contact
>> >  term (:HFF in scf) and include spin-orbit coupling and use lapwdm
>> to
>> >  calculate orbital and dipolar fields (check out lecture notes on
>> >  hyperfine fields in our workshop notes).
>> >
>> >
>> >  Am 11.05.2019 um 18:15 schrieb karima Physique:
>> >  > Dear Prof. P. Blaha and Wien2k users;
>> >  >
>> >  > 1) how to calculate the orbital part of susceptibility for
>> spinpolarized
>> >  > case using
>> >  > x nmr lapw -mode in1
>> >  > do I have to run spin-up after I calculate the spin-dn and after
>> do the
>> >  > sum.?
>> >  > 2) the found value , does it contain the part of Langevin orbital
>> >  > susceptibility ?
>> >  >
>> >  > Thank you in advance
>> >  >
>> >  > ___
>> >  > 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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>> 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] orbital part of magnetic susceptibility

[karima Physique]

Thank you prof. F. Tran for your reply

This document is very important which explains the method to calculate the
internal field (orbital and dipolar) but I just want to know how to get the
orbital susceptibility once the hyperfine field is known for spin polarized
case




Le lun. 13 mai 2019 à 22:22,  a écrit :

> Some guidance here:
>
> https://www.bc.edu/content/dam/bc1/schools/mcas/physics/pdf/wien2k/Hyperfine_NMR.pdf
>
>
> On Monday 2019-05-13 22:19, karima Physique wrote:
>
> >Date: Mon, 13 May 2019 22:19:28
> >From: karima Physique 
> >Reply-To: A Mailing list for WIEN2k users <
> wien@zeus.theochem.tuwien.ac.at>
> >To: A Mailing list for WIEN2k users 
> >Subject: Re: [Wien] orbital part of magnetic susceptibility
> >
> >Dear Prof. P. BLAHA
> >Thank you very much for your reply
> >
> >I want to know why I have to calculate the internal field.
> > will the orbital susceptibility obtained by a nmr calculation not be
> well estimated in the magnetic case?
> >what is the method used to estimate it in the case where the value of the
> internal field is known?
> >
> >Thank you very much
> >
> >Le lun. 13 mai 2019 à 07:34, Peter Blaha 
> a écrit :
> >  In a spin-polarized case, you have an internal magnetic moment
> (field).
> >  This is usually MUCH larger (eg. in bcc Fe ~ 30 T) than the induced
> >  field due to an external magnetic field (ppm or %, i.e. 0.1 T for an
> >  external field of 10 T).
> >
> >  To calculate the internal magnetic field, you look at the spin
> contact
> >  term (:HFF in scf) and include spin-orbit coupling and use lapwdm to
> >  calculate orbital and dipolar fields (check out lecture notes on
> >  hyperfine fields in our workshop notes).
> >
> >
> >  Am 11.05.2019 um 18:15 schrieb karima Physique:
> >  > Dear Prof. P. Blaha and Wien2k users;
> >  >
> >  > 1) how to calculate the orbital part of susceptibility for
> spinpolarized
> >  > case using
> >  > x nmr lapw -mode in1
> >  > do I have to run spin-up after I calculate the spin-dn and after
> do the
> >  > sum.?
> >  > 2) the found value , does it contain the part of Langevin orbital
> >  > susceptibility ?
> >  >
> >  > Thank you in advance
> >  >
> >  > ___
> >  > 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
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> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >
> >
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Re: [Wien] orbital part of magnetic susceptibility

[karima Physique]

Dear Prof. P. BLAHA

Thank you very much for your reply

I want to know why I have to calculate the internal field.
 will the orbital susceptibility obtained by a nmr calculation not be well
estimated in the magnetic case?
what is the method used to estimate it in the case where the value of the
internal field is known?

Thank you very much

Le lun. 13 mai 2019 à 07:34, Peter Blaha  a
écrit :

> In a spin-polarized case, you have an internal magnetic moment (field).
> This is usually MUCH larger (eg. in bcc Fe ~ 30 T) than the induced
> field due to an external magnetic field (ppm or %, i.e. 0.1 T for an
> external field of 10 T).
>
> To calculate the internal magnetic field, you look at the spin contact
> term (:HFF in scf) and include spin-orbit coupling and use lapwdm to
> calculate orbital and dipolar fields (check out lecture notes on
> hyperfine fields in our workshop notes).
>
>
> Am 11.05.2019 um 18:15 schrieb karima Physique:
> > Dear Prof. P. Blaha and Wien2k users;
> >
> > 1) how to calculate the orbital part of susceptibility for spinpolarized
> > case using
> > x nmr lapw -mode in1
> > do I have to run spin-up after I calculate the spin-dn and after do the
> > sum.?
> > 2) the found value , does it contain the part of Langevin orbital
> > susceptibility ?
> >
> > Thank you in advance
> >
> > ___
> > 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-
>
> ___
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>
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[Wien] The dielectric function

[karima Physique]

Dear Wien2k users;

how to calculate the dielectric function for spin-up only? or  for spin-dn
only?
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Re: [Wien] Convergence problem with cLDA method

[karima Physique]

Thank you very much

Le ven. 23 nov. 2018 à 00:24, Laurence Marks  a
écrit :

> Yes, for cLDA
>
> _
> 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 Thu, Nov 22, 2018, 5:18 PM karima Physique 
> wrote:
>
>> Dear Prof.  Laurence Marks
>>
>> do you mean that I have to be content with -ec 0.001 as a convergence
>> criterion?
>>
>> Le jeu. 22 nov. 2018 à 23:58, Laurence Marks 
>> a écrit :
>>
>>> Frankly, I think you have no problem!
>>>
>>> The constrained approach will give you a spectroscopic Hubbard U within
>>> perhaps 0.25 eV. This is good enough. I doubt that higher convergence means
>>> anything real
>>>
>>> _
>>> 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 Thu, Nov 22, 2018, 3:33 PM karima Physique 
>>> wrote:
>>>
>>>> Dear Dr. Gavin Abo;
>>>>
>>>> I use WIEN2k_18.2  and I have already tried this method on a material
>>>> based on Iron and it works very well but for another material based on Mn,
>>>> the calculation did not converge.
>>>> do I have to change semaring, or K-point (200 points have been chosen),
>>>> mixing factor, Rkmax (8.5 was chosen) ??
>>>> do you have a proposal for this problem?
>>>>
>>>> Le jeu. 22 nov. 2018 à 20:02, Gavin Abo  a
>>>> écrit :
>>>>
>>>>> What WIEN2k version are you using?  I expect it to run well in WIEN2k
>>>>> 18.2 but I haven't tried that calculation with it yet.
>>>>>
>>>>> Does the old NiO.sh script work, which was given in the post:
>>>>>
>>>>>
>>>>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14460.html
>>>>> <https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg14460.html=DwMFaQ=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=A5PEQBkUO-CftL3AasN-OhaYZzPmYcyfWLJWti34zwU=p4MhLFt6_SA6s3zr8VO8HbSzpoUSIdEU1u4lxeqqJ9g=>
>>>>>
>>>>> There is also:
>>>>>
>>>>>
>>>>> http://wien2k-algerien1970.blogspot.com/2016/08/how-to-calculate-u-parameter-in-nickel.html
>>>>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__wien2k-2Dalgerien1970.blogspot.com_2016_08_how-2Dto-2Dcalculate-2Du-2Dparameter-2Din-2Dnickel.html=DwMFaQ=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=A5PEQBkUO-CftL3AasN-OhaYZzPmYcyfWLJWti34zwU=jObyLMUDS3OySZ9DD-riRl8PlFL7TJtbf1gDphmLTSI=>
>>>>>
>>>>> N.B., there may be a typographical error with the d energy value in
>>>>> case.in1 shown in Constraint_U.pdf but it worked after following the "[3]
>>>>> Usually it is better to just set the d energy 2-4 Ry above the Fermi
>>>>> level..." in that same file [
>>>>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15599.html
>>>>> <https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg15599.html=DwMFaQ=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=A5PEQBkUO-CftL3AasN-OhaYZzPmYcyfWLJWti34zwU=uPmSanUx0s3G4HEZ_FPFJNjT3PA1cVrwxGpDFLO626g=>
>>>>> ].
>>>>> On 11/22/2018 11:15 AM, karima Physique wrote:
>>>>>
>>>>> Dear Wien2k user;
>>>>>
>>>>> Using cLDA method , I modified case.in2 according to the example in
>>>>> http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf
>>>>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__susi.theochem.tuwien.ac.at_reg-5Fuser_textbooks_Constraint-5FU.pdf=DwMFaQ=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=A5PEQBkUO-CftL3AasN-OhaYZzPmYcyfWLJWti34zwU=HAtwkedIbcxYmZXO0-SVlXBqxslRqR0CSUj693VcKhM=>
>>>>>  by replacingTETRA 0.000 by GAUSS 0.006 but after more than 500
>>>>> cycle, calculation does not converge (the convergence does not exceed 
>>>>> 0.001)
>>>>> I ask you a solution for this problem
>>>>

Re: [Wien] Convergence problem with cLDA method

[karima Physique]

Dear Prof.  Laurence Marks

do you mean that I have to be content with -ec 0.001 as a convergence
criterion?

Le jeu. 22 nov. 2018 à 23:58, Laurence Marks  a
écrit :

> Frankly, I think you have no problem!
>
> The constrained approach will give you a spectroscopic Hubbard U within
> perhaps 0.25 eV. This is good enough. I doubt that higher convergence means
> anything real
>
> _
> 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 Thu, Nov 22, 2018, 3:33 PM karima Physique 
> wrote:
>
>> Dear Dr. Gavin Abo;
>>
>> I use WIEN2k_18.2  and I have already tried this method on a material
>> based on Iron and it works very well but for another material based on Mn,
>> the calculation did not converge.
>> do I have to change semaring, or K-point (200 points have been chosen),
>> mixing factor, Rkmax (8.5 was chosen) ??
>> do you have a proposal for this problem?
>>
>> Le jeu. 22 nov. 2018 à 20:02, Gavin Abo  a écrit :
>>
>>> What WIEN2k version are you using?  I expect it to run well in WIEN2k
>>> 18.2 but I haven't tried that calculation with it yet.
>>>
>>> Does the old NiO.sh script work, which was given in the post:
>>>
>>>
>>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14460.html
>>> <https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg14460.html=DwMFaQ=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=A5PEQBkUO-CftL3AasN-OhaYZzPmYcyfWLJWti34zwU=p4MhLFt6_SA6s3zr8VO8HbSzpoUSIdEU1u4lxeqqJ9g=>
>>>
>>> There is also:
>>>
>>>
>>> http://wien2k-algerien1970.blogspot.com/2016/08/how-to-calculate-u-parameter-in-nickel.html
>>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__wien2k-2Dalgerien1970.blogspot.com_2016_08_how-2Dto-2Dcalculate-2Du-2Dparameter-2Din-2Dnickel.html=DwMFaQ=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=A5PEQBkUO-CftL3AasN-OhaYZzPmYcyfWLJWti34zwU=jObyLMUDS3OySZ9DD-riRl8PlFL7TJtbf1gDphmLTSI=>
>>>
>>> N.B., there may be a typographical error with the d energy value in
>>> case.in1 shown in Constraint_U.pdf but it worked after following the "[3]
>>> Usually it is better to just set the d energy 2-4 Ry above the Fermi
>>> level..." in that same file [
>>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15599.html
>>> <https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg15599.html=DwMFaQ=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=A5PEQBkUO-CftL3AasN-OhaYZzPmYcyfWLJWti34zwU=uPmSanUx0s3G4HEZ_FPFJNjT3PA1cVrwxGpDFLO626g=>
>>> ].
>>> On 11/22/2018 11:15 AM, karima Physique wrote:
>>>
>>> Dear Wien2k user;
>>>
>>> Using cLDA method , I modified case.in2 according to the example in
>>> http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf
>>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__susi.theochem.tuwien.ac.at_reg-5Fuser_textbooks_Constraint-5FU.pdf=DwMFaQ=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=A5PEQBkUO-CftL3AasN-OhaYZzPmYcyfWLJWti34zwU=HAtwkedIbcxYmZXO0-SVlXBqxslRqR0CSUj693VcKhM=>
>>>  by replacingTETRA 0.000 by GAUSS 0.006 but after more than 500 cycle,
>>> calculation does not converge (the convergence does not exceed 0.001)
>>> I ask you a solution for this problem
>>> Thank you in advance
>>>
>>> ___
>>> Wien mailing list
>>> Wien@zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien=DwMFaQ=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=A5PEQBkUO-CftL3AasN-OhaYZzPmYcyfWLJWti34zwU=YXfbpgPqVGn5h4SAc-cIEMLz19e6V-1Zn3ibiI9O_9I=>
>>> SEARCH the MAILING-LIST at:
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwMFaQ=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=A5PEQBkUO-CftL3AasN-OhaYZzPmYcyfWLJWti34zwU=CK2WN6Dnw5fmlbU8goAuCRG-R6EfPVkBCZAW-nYcZFk=>
>>>
>> ___
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Re: [Wien] Convergence problem with cLDA method

[karima Physique]

Dear Dr. Gavin Abo;

I use WIEN2k_18.2  and I have already tried this method on a material based
on Iron and it works very well but for another material based on Mn, the
calculation did not converge.
do I have to change semaring, or K-point (200 points have been chosen),
mixing factor, Rkmax (8.5 was chosen) ??
do you have a proposal for this problem?

Le jeu. 22 nov. 2018 à 20:02, Gavin Abo  a écrit :

> What WIEN2k version are you using?  I expect it to run well in WIEN2k 18.2
> but I haven't tried that calculation with it yet.
>
> Does the old NiO.sh script work, which was given in the post:
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14460.html
>
> There is also:
>
>
> http://wien2k-algerien1970.blogspot.com/2016/08/how-to-calculate-u-parameter-in-nickel.html
>
> N.B., there may be a typographical error with the d energy value in
> case.in1 shown in Constraint_U.pdf but it worked after following the "[3]
> Usually it is better to just set the d energy 2-4 Ry above the Fermi
> level..." in that same file [
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15599.html
> ].
> On 11/22/2018 11:15 AM, karima Physique wrote:
>
> Dear Wien2k user;
>
> Using cLDA method , I modified case.in2 according to the example in
> http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf by
> replacingTETRA 0.000 by GAUSS 0.006 but after more than 500 cycle,
> calculation does not converge (the convergence does not exceed 0.001)
> I ask you a solution for this problem
> Thank you in advance
>
> ___
> 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] Convergence problem with cLDA method

[karima Physique]

Dear Wien2k user;

Using cLDA method , I modified case.in2 according to the example in
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf by
replacing
TETRA 0.000 by GAUSS 0.006 but after more than 500 cycle, calculation does
not converge (the convergence does not exceed 0.001)
I ask you a solution for this problem
Thank you in advance
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Re: [Wien] The new method of optimizing the internal parameter

[karima Physique]

Dear Prof. Laurence Marks
Thank you very much for your answer
*For the case of my calculations, I want to optimize the internal
parameters of an atom of a **chalcopyrite**, **usually I used MSR1a without
-min (old WIEN2k versions) :*
*runsp -fc 1*
*save xxx*
*i change MSR1 to MSR1a *
*runsp -fc 0.5 -ec 0.1 -cc 0.001 *
*is this method better than -min option? or it's the opposite*



Le lun. 15 oct. 2018 à 16:31, Laurence Marks  a
écrit :

> There is in my opinion no "right" method. The question is what are you
> trying to do?
>
> Case 1: A structure with fixed positions or a problem where you "don't
> care" about minor forces, e.g. calculating a simple bulk structure. Then
> just "runsp -cc 0.0001 -ec 0.0001" is fine. (I prefer to use -cc as well as
> the default -ec).
>
> Case 2: A simple structure where there might be minor forces that you do
> care about. Then something like "runsp -cc 0.0001 -ec 0.0001 -fc 1" first
> and check the forces. Iff they are too large for you, then "save -f -d
> PreMin ; runsp -cc 0.001 -ec 0.0001 -min" or similar.
>
> Case 3: A more complex structure where you know the positions are not
> quite right. I suggest using something like
> runsp -cc 0.01 -ec 0.1 -fc 4
> save -f -d PreMin
> runsp -cc 0.001 -ec 0.0001 -fc 1 -min
>
> This avoids converging too much at first when you know the result won't be
> right until the internal minimization has been done. In addition, MSR1a
> often works better when started from a partial minimization where the
> density and pseudo-charges are somewhat converged. For a large problem add
> "-noHinv", I have had problems with -min and -it in the past.
>
> On Mon, Oct 15, 2018 at 9:03 AM karima Physique 
> wrote:
>
>> Dear Wien2k user;
>>
>> According to user guide, after a SCF cycle with runsp -fc 1 we continue
>> with  run runsp -min
>> I want to know which of these two methods is the correct one:
>> 1)
>> runsp -fc 1
>> runsp -min
>> runsp -min -fc 0.5 -ec 0.0001 -cc 0.001
>>
>> or
>> 2)
>> runsp -fc 1
>> runsp -min -fc 0.5 -ec 0.0001 -cc 0.001
>>
>
>
> --
> 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] The new method of optimizing the internal parameter

[karima Physique]

Dear Wien2k user;

According to user guide, after a SCF cycle with runsp -fc 1 we continue
with  run runsp -min
I want to know which of these two methods is the correct one:
1)
runsp -fc 1
runsp -min
runsp -min -fc 0.5 -ec 0.0001 -cc 0.001

or
2)
runsp -fc 1
runsp -min -fc 0.5 -ec 0.0001 -cc 0.001
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Re: [Wien] a query about fold2Bloch

[karima Physique]

Thank you for your replies

Le mer. 29 août 2018 à 12:56, Rubel, Oleg  a écrit :

> In addition to Gavin's comment, I would suggest trying octave as a free
> alternative to Matlab.
>
> Oleg
>
> On Aug 28, 2018, at 23:27, Gavin Abo  wrote:
>
> Regarding 2, fold2Bloch Guide [
> https://github.com/rubel75/fold2Bloch-Wien2k/wiki/fold2Bloch-Guide ] and
> Tutorial 1 [
> https://github.com/rubel75/fold2Bloch-Wien2k/wiki/Tutorial-1:-Lattice-of-Hydrogen-atoms
> ] show that eigenvalues are Ry in case.f2b.
>
> Regarding 1, the ubs_dots.m [
> https://github.com/rubel75/fold2Bloch-Wien2k/blob/master/Utils/ubs_dots.m
> ] in Tutorial 1 seems to use a scatter plot [
> https://www.mathworks.com/help/matlab/ref/scatter.html ].  You might be
> able to use the plot function in gnuplot [
> https://stackoverflow.com/questions/35075113/scatter-plot-with-different-size-for-each-point
> , http://gnuplot.sourceforge.net/docs_4.2/node100.html ] or Indexed Size
> (Bubble) and Color Map Graph in Origin [
> https://www.originlab.com/doc/Origin-Help/2DSym-Graph ].
> On 8/28/2018 11:40 AM, karima Physique wrote:
>
> Dear dr. Oleg Rubel and Wien2k users:
>
> 1- do you have any idea to how to plot the band strcture using gnuplot or
> Originlab (transform F2B file to dataplot file with X:Y columns).
> 2- the unit of energy is it eV or Ry in F2B file
>
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[Wien] a query about fold2Bloch

[karima Physique]

Dear dr. Oleg Rubel and Wien2k users:


1- do you have any idea to how to plot the band strcture using gnuplot or
Originlab (transform F2B file to dataplot file with X:Y columns).
2- the unit of energy is it eV or Ry in F2B file
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Re: [Wien] dstart_mpi error

[karima Physique]

Dear Dr. Gavin Abo

thank you very much for your answers, my system does not have a HFI card
but I will try the second solution.

Le ven. 20 juil. 2018 à 02:54, Gavin Abo  a écrit :

> Good to hear that the "unable to get host address" and "unable to connect
> to server" errors are gone after you fixed the hosts file on each node.
>
> Regarding the "no hfi units are available" error, if your system has Intel
> OP HFI cards, then maybe they just need configured to work [
> https://software.intel.com/en-us/articles/using-intel-omni-path-architecture
> ].  If your system does not have HFI cards, then maybe you need to set the
> I_MPI_FABRICS environmental variable on your system to use a different
> fabric like tcp [
> https://software.intel.com/en-us/mpi-developer-guide-linux-selecting-fabrics
> ].
>
> I, however, am no expert on the Intel Parallel Studio Cluster Edition.
>
> So, if the above doesn't help, another resource is:
>
> Of the Intel Forums [ https://software.intel.com/en-us/forum ], the forum
> having the topic "Intel Clusters and HPC Technology" looks like it may be
> the most appropriate one to reach one of the Intel company's experts for
> the Intel Parallel Studio Cluster Edition.
> On 7/19/2018 10:57 AM, Laurence Marks wrote:
>
> As I said, this is in your IB (or similar) fabric.
>
> On Thu, Jul 19, 2018 at 11:54 AM, karima Physique <
> physique.kar...@gmail.com> wrote:
>
>> Dear prof. Laurence Marks
>>
>> *I note that I am using the latest version of intel compilers (Intel
>> Parallel Studio Cluster Edition)*
>> *I read about the possible solution but I did not find a solution related
>> to intel.*
>> *do you have any solution for this problem?*
>>
>> Le jeu. 19 juil. 2018 à 16:02, Laurence Marks 
>> a écrit :
>>
>>> See
>>>
>>> https://www.google.com/search?q=no+hfi+units+are+available+(err%3D23)=no+hfi+units+are+available+(err%3D23)=chrome..69i57.481j0j4=chrome=UTF-8
>>> <https://urldefense.proofpoint.com/v2/url?u=https-3A__www.google.com_search-3Fq-3Dno-2Bhfi-2Bunits-2Bare-2Bavailable-2B-28err-253D23-29-26oq-3Dno-2Bhfi-2Bunits-2Bare-2Bavailable-2B-28err-253D23-29-26aqs-3Dchrome..69i57.481j0j4-26sourceid-3Dchrome-26ie-3DUTF-2D8=DwMFaQ=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=qNdRn0Ii6pGOHnTewBT_CRoYTZ4jsF-Fe7RbqSaX7SE=Tx6AJR0FtoSRLcurW3nZOAxrL6hhtHGC7YGcNIhcIlU=>
>>>
>>> This appears to be an issue with your local mpi/fabric.
>>>
>>> On Thu, Jul 19, 2018 at 8:03 AM, karima Physique <
>>> physique.kar...@gmail.com> wrote:
>>>
>>>> *dear dr Gavin Abo*
>>>> actually, the problem was solved by adding the hostname in the hosts
>>>> file in all the nodes  and not only in the master node.
>>>>
>>>> now the calculation works very well but at each excusion of LAPW0 in
>>>> the scf I get this error without affecting the calculations :
>>>> *""calcul.23539PSM2 no hfi units are available (err=23)""*
>>>>
>>>> I would be grateful if you can help me solve this problem even though
>>>> it does not affect the calculations
>>>>
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Re: [Wien] dstart_mpi error

[karima Physique]

Dear prof. Laurence Marks

*I note that I am using the latest version of intel compilers (Intel
Parallel Studio Cluster Edition)*
*I read about the possible solution but I did not find a solution related
to intel.*
*do you have any solution for this problem?*

Le jeu. 19 juil. 2018 à 16:02, Laurence Marks  a
écrit :

> See
>
> https://www.google.com/search?q=no+hfi+units+are+available+(err%3D23)=no+hfi+units+are+available+(err%3D23)=chrome..69i57.481j0j4=chrome=UTF-8
>
> This appears to be an issue with your local mpi/fabric.
>
> On Thu, Jul 19, 2018 at 8:03 AM, karima Physique <
> physique.kar...@gmail.com> wrote:
>
>> *dear dr Gavin Abo*
>> actually, the problem was solved by adding the hostname in the hosts file
>> in all the nodes  and not only in the master node.
>>
>> now the calculation works very well but at each excusion of LAPW0 in the
>> scf I get this error without affecting the calculations :
>> *""calcul.23539PSM2 no hfi units are available (err=23)""*
>>
>> I would be grateful if you can help me solve this problem even though it
>> does not affect the calculations
>>
>> Le jeu. 19 juil. 2018 à 14:06, Gavin Abo  a écrit :
>>
>>>
>>> --
> 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] dstart_mpi error

[karima Physique]

 *dear dr Gavin Abo*
actually, the problem was solved by adding the hostname in the hosts file
in all the nodes  and not only in the master node.

now the calculation works very well but at each excusion of LAPW0 in the
scf I get this error without affecting the calculations :
*""calcul.23539PSM2 no hfi units are available (err=23)""*

I would be grateful if you can help me solve this problem even though it
does not affect the calculations

Le jeu. 19 juil. 2018 à 14:06, Gavin Abo  a écrit :

> A response off the mailing list:
>
> I currently do not know.  Your .machines file seems fine.
>
> I don't know for sure, but the calcul.local appears to be coming from your
> mpi program and maybe not WIEN2k.  You do not say what mpi program package
> (openmpi, intelmpi, MPICH, or other) you are using.  Though, from the error
> message, it looks like you may be using MPICH.  If you are using MPICH, I
> have limited experience with it.  So, you may have to ask the MPICH experts
> about the "unable to get host address" and "unable to connect to server"
> errors [ https://www.mpich.org/support/ ].
>
> Since you did not mention, I assume your using one of the latest WIEN2k
> versions (WIEN2k 18.1 or 18.2).  There may have been some WIEN2k mpi bugs
> in previous versions.  So, if you are using a older version, you may want
> to try the latest WIEN2k 18.2 version to see if it maybe resolves the
> problem.
>
> You might try resolving the hostnames and check the ip addresses.
>
> Check and see if the ip address set in the hosts file for calcul.local are
> the same or different from master, node1, and node2.
>
> For example, I think you can resolve the hostname to an ip address using
> on the cluster the terminal commands:
> ping -c 1 calcul.local
> ping -c 1 master
> ping -c 1 node1
> ping -c 1 node2
>
> After doing the above ping commands on the master node, you may want to do
> the above ping commands while on each of the subnodes like node1 after
> first using for example:
>
> ssh node1
>
> For example, maybe on the master, it can resolve the ip address from 
> calcul.local.
> However, if you login into node2 (ssh node2), maybe node2 cannot resolve
> the ip address from calcul.local.  That may be another possible cause of
> the problem.
>
> Unfortunately, since I don't have access to a system having that exact
> same error, it is hard to see why those errors are happening as there seems
> to be many possible causes of that problem and not a single one.
>
> Kind Regards,
>
> Gavin
>
> On 7/19/2018 5:05 AM, karima Physique wrote:
>
> *Thank you dr Gavin Abo*
> *I checked the etc/hosts file and it is ok*
> *but why lapw1_mpi works fine and in all the nodes while dstart_mi and
> lapw0_mpi do not work on the nodes*
>
> Le jeu. 19 juil. 2018 à 04:23, Gavin Abo  a écrit :
>
>> As the error message says, one possible cause is the connection being
>> blocked by a firewall.
>>
>> Another possible cause is a ssh passwordless access problem:
>>
>>
>> https://stackoverflow.com/questions/19565795/unable-to-execute-mpich2-on-multiple-machines-on-ubuntu-12-04-hydu-sock-connect
>>
>> Yet, another possible cause is a problem resolving the DNS hostname:
>> https://forums.suse.com/archive/index.php/t-6057.html
>>
>> https://www.slothparadise.com/running-mpi-common-mpi-troubleshooting-problems/
>>
>> Since /etc/hosts usually cannot be edited by a user, the cluster
>> administrator would have to fix the hosts file if that happens to be the
>> source of the problem.
>> On 7/18/2018 6:07 PM, karima Physique wrote:
>>
>> Dear wien2k users:
>>
>> Using the folowing machines files :
>> lapw0:master:12
>> dstart:master:12
>> 1:master:12
>> 1:node1:12
>> 1:node2:12
>> ..
>> the calculation works very well, but using the following machines file:
>> lapw0:master:12  node1:12  node2:12
>> dstart:master:12  node1:12  node2:12
>> 1:master:12
>> 1:node1:12
>> 1:node2:12
>> ...
>> I got the following error:
>>
>> unable to get host adress calcul.local for (1)
>> unable to  connect to server  calcul.local at port 44295 (chek for
>> firewalls!)
>> we note that  calcul.local is the host to connect to w2web.
>> I ask you any suggestions to solve this problem
>>
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Re: [Wien] dstart_mpi error

[karima Physique]

*Thank you dr Gavin Abo*
*I checked the etc/hosts file and it is ok*
*but why lapw1_mpi works fine and in all the nodes while dstart_mi and
lapw0_mpi do not work on the nodes*

Le jeu. 19 juil. 2018 à 04:23, Gavin Abo  a écrit :

> As the error message says, one possible cause is the connection being
> blocked by a firewall.
>
> Another possible cause is a ssh passwordless access problem:
>
>
> https://stackoverflow.com/questions/19565795/unable-to-execute-mpich2-on-multiple-machines-on-ubuntu-12-04-hydu-sock-connect
>
> Yet, another possible cause is a problem resolving the DNS hostname:
> https://forums.suse.com/archive/index.php/t-6057.html
>
> https://www.slothparadise.com/running-mpi-common-mpi-troubleshooting-problems/
>
> Since /etc/hosts usually cannot be edited by a user, the cluster
> administrator would have to fix the hosts file if that happens to be the
> source of the problem.
> On 7/18/2018 6:07 PM, karima Physique wrote:
>
> Dear wien2k users:
>
> Using the folowing machines files :
> lapw0:master:12
> dstart:master:12
> 1:master:12
> 1:node1:12
> 1:node2:12
> ..
> the calculation works very well, but using the following machines file:
> lapw0:master:12  node1:12  node2:12
> dstart:master:12  node1:12  node2:12
> 1:master:12
> 1:node1:12
> 1:node2:12
> ...
> I got the following error:
>
> unable to get host adress calcul.local for (1)
> unable to  connect to server  calcul.local at port 44295 (chek for
> firewalls!)
> we note that  calcul.local is the host to connect to w2web.
> I ask you any suggestions to solve this problem
>
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[Wien] dstart_mpi error

[karima Physique]

Dear wien2k users:

Using the folowing machines files :
lapw0:master:12
dstart:master:12
1:master:12
1:node1:12
1:node2:12
..
the calculation works very well, but using the following machines file:
lapw0:master:12  node1:12  node2:12
dstart:master:12  node1:12  node2:12
1:master:12
1:node1:12
1:node2:12
...
I got the following error:

unable to get host adress calcul.local for (1)
unable to  connect to server  calcul.local at port 44295 (chek for
firewalls!)
we note that  calcul.local is the host to connect to w2web.
I ask you any suggestions to solve this problem
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Re: [Wien] Georg K. H. Madsen and Pavel Novak method

[karima Physique]

Thank you very much, Prof. Gavin Abo

2018-03-06 4:07 GMT+01:00 Gavin Abo <gs...@crimson.ua.edu>:

> username@computername:~/wien/wiendata/NiO/NiO_+.50$ grepline :3dd001
> 'NiO.scf' 2 | head -2 | tail -1
>  NiO.scf::3DD001: 3D*  0.109619395 Ry [1]
> username@computername:~/wien/wiendata/NiO/NiO_+.50$ grepline :3dd001
> 'NiO.scf' 2 | tail -1
>  NiO.scf::3DD001: 3D*  0.142149349 Ry
>
> username@computername:~/wien/wiendata/NiO/NiO_+.50$ grepline :3dd001
> 'NiO.scf' 2
>  NiO.scf::3DD001: 3D*  0.109619395 Ry
>  NiO.scf::3DD001: 3D*  0.142149349 Ry
>
> I could be wrong, but check your :log file, you will likely see in it:
>
> (x) lcore -up
> (x) lcore -dn
>
> It may be that the 0.109619395 Ry (or similar value that you got) comes
> from the "x lcore -up" while the 0.142149349 Ry comes from the "x lcore
> -dn".  Since the equation in section V of [2] has epsilon_3d_up, it may be
> that the values are needed from the "-up" instead of the "-dn".
>
> [1] http://wien2k-algerien1970.blogspot.com/2016/08/how-to-
> calculate-u-parameter-in-nickel.html
> [2] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf
>
>
> On 3/5/2018 4:00 PM, karima Physique wrote:
>
> Dear wien2k users:
>
> According to Georg K. H. Madsen and Pavel Novak method for the estimation
> of Ueff, they use the penultimate eigenvalue of d orbital d (head -2 | tail
> -1), I would be grateful if you can explain to me why they did not take the
> last value (tail -1)?
> Thank you in advance
>
>
>
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[Wien] Georg K. H. Madsen and Pavel Novak method

[karima Physique]

Dear wien2k users:

According to Georg K. H. Madsen and Pavel Novak method for the estimation
of Ueff, they use the penultimate eigenvalue of d orbital d (head -2 | tail
-1), I would be grateful if you can explain to me why they did not take the
last value (tail -1)?
Thank you in advance
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Re: [Wien] Constrained DFT

[karima Physique]

 Thank you very much for all these answers

2018-03-03 16:37 GMT+01:00 Gavin Abo <gs...@crimson.ua.edu>:

> I only know the reason given in Constraint_U.pdf:
>
> "The original Anisimov and Gunnarsson[2] force everything but the impurity
> d states to be non-spinpolarized. This is not really necessary and
> would make our calculations more complicated. We therefore run the
> calculation spinpolarized, but start with only
> the impurity in a spinpolarized states. This also improves convergence."
> It also may be because case.inst contains just the initial spin
> configuration, such that it is not the final spin configuration that comes
> out of the scf:
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03243.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06739.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05054.html
>
> On 3/3/2018 6:00 AM, karima Physique wrote:
>
> Thank you very much Prof. Gavin Abo
> I have another question about this query
> case.inst file also contains the occupations with their spins, if we
> remove electrons from the valence layer, their occupations remain unchanged
> in case.inst file.
> I ask you to explain to me why we do not modify the file case.inst?
>
> Thank you in advance
>
>
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Re: [Wien] Constrained DFT

[karima Physique]

 Thank you very much Prof. Gavin Abo
I have another question about this query
case.inst file also contains the occupations with their spins, if we remove
electrons from the valence layer, their occupations remain unchanged in
case.inst file.
I ask you to explain to me why we do not modify the file case.inst?

Thank you in advance

2018-03-03 4:03 GMT+01:00 Gavin Abo <gs...@crimson.ua.edu>:

> Sorry about the typo, below it should be 3 dn for NiO.incdn_+.5-1.
> On 3/2/2018 7:54 PM, Gavin Abo wrote:
>
> I think you mean case.in2 instead of case.inst.
>
> Yes, if you add 8.5 [4.5 up + 4 dn] d core electrons to case.incup and
> case.incdn to get NiO.incup_+.50 and NiO.incdn_+.50.  You need to remove
> 8.5 d valence electrons by reducing the total number of electrons from 176
> to 167.5 [= 176 - 8.5] in case.in2 to get NiO.in2_+.50.
>
> Similarly for 4.5 up + 3 dn in NiO.incup/incdn_+.5-1 and 168.5 in
> NiO.in2_+.5-1 as described in [1] when doing the NiO calculation [2,3].
>
> [1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf
>
> [2] http://wien2k-algerien1970.blogspot.com/2016/08/how-to-
> calculate-u-parameter-in-nickel.html
>
> [3] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.
> at/msg14460.html
> On 3/2/2018 6:35 PM, karima Physique wrote:
>
> Dear Prof. P. Blaha and Wien2k users:
>
> When using the method described by Georg K. H. Madsen and Pavel Novak for
> the calculation of Ueff, should we add the electrons of d-orbital in
> case.inst file that we removed from the case.incup/dn file or we only
> modify  case.incup/dn  .?.
>
>
>
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[Wien] Constrained DFT

[karima Physique]

Dear Prof. P. Blaha and Wien2k users:

When using the method described by Georg K. H. Madsen and Pavel Novak for
the calculation of Ueff, should we add the electrons of d-orbital in
case.inst file that we removed from the case.incup/dn file or we only
modify  case.incup/dn  .?.
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Re: [Wien] init_w2w ERROR

[karima Physique]

Dear Prof. Gavin Abo

Thank you very much for you reply

2017-12-27 8:37 GMT+01:00 Gavin Abo <gs...@crimson.ua.edu>:

> You may need to copy case.inwf to case.inwfup:
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15145.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15118.html
>
> or maybe a newer version of Wien2Wannier is needed:
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16099.html
>
>
> On 12/26/2017 9:08 AM, karima Physique wrote:
>
>> Dear Prof. P. BLAHA and WIEN2k users:
>>
>>
>> I got this error "write_inwf: error: unrecognized arguments: -up "
>>  when launching the command ""init_w2w -up""
>>
>> how to solve it please
>>
>
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[Wien] init_w2w ERROR

[karima Physique]

Dear Prof. P. BLAHA and WIEN2k users:


I got this error "write_inwf: error: unrecognized  arguments: -up "
 when launching the command ""init_w2w -up""

how to solve it please
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Re: [Wien] Ueff

[karima Physique]

Dear prof. P. Blaha and wien2k users :

I am still waiting for your answers and I thank you in advance.

my question was :

Does Ueff=U-J or Ueff=U- 1/2 J? how to estimate J using constrained DFT.?

Thank you in advance


2017-11-27 12:05 GMT+01:00 karima Physique <physique.kar...@gmail.com>:

> Dear Wien2k users:
>
> Does Ueff=U-J or Ueff=U- 1/2 J? how to estimate J using constrained DFT.?
>
> Thank you in advance
>
>
>
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[Wien] Ueff

[karima Physique]

Dear Wien2k users:

Does Ueff=U-J or Ueff=U- 1/2 J? how to estimate J using constrained DFT.?

Thank you in advance
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Re: [Wien] write_win error

[karima Physique]

Dear Gavin Abo;

It works

thank you

2017-11-25 2:07 GMT+01:00 Gavin Abo <gs...@crimson.ua.edu>:

> Maybe try changing hr_plot to write_hr in $WIENROOT/SRC_templates/case.win
> of WIEN2k 17.1 [1,2].
>
> [1] https://translate.google.com/translate?js=n=auto=
> destination_language=http://www.slab.phys.nagoya-u.ac.jp/
> ai/pukiwiki/index.php?wien2wannier
>
> [2] http://susi.theochem.tuwien.ac.at/events/ws2017/notes/
> tutorial-Wannier.pdf (slide 6)
>
> On 11/24/2017 4:43 PM, karima Physique wrote:
>
> Dear Prof.  P. Blaha and Wien2k users;
>
> how to fix this error with write_win command
>
>
> Input parameter hr_plot is no longer used. Please use write_hr instead.
> Error: examine the output/error file for details
> 0.012u 0.007s 0:00.02 50.0% 0+0k 0+8io 0pf+0w
>
>
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[Wien] write_win error

[karima Physique]

Dear Prof.  P. Blaha and Wien2k users;

how to fix this error with write_win command


Input parameter hr_plot is no longer used. Please use write_hr instead.
Error: examine the output/error file for details
0.012u 0.007s 0:00.02 50.0% 0+0k 0+8io 0pf+0w
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Re: [Wien] Energies of a 4f

[karima Physique]

Thanks again


2017-11-24 16:59 GMT+01:00 Laurence Marks <l-ma...@northwestern.edu>:

> DOS
>
> _
> 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 Nov 24, 2017 8:28 AM, "karima Physique" <physique.kar...@gmail.com>
> wrote:
>
>> Dear wien2k users:
>>
>> how can i determine the energy range (minimum and maximum) of 4f orbital
>> (bands)  after a SCF calculation.
>>
>
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[Wien] Energies of a 4f

[karima Physique]

Dear wien2k users:

how can i determine the energy range (minimum and maximum) of 4f orbital
(bands)  after a SCF calculation.
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Re: [Wien] 4f Hubbard term

[karima Physique]

Dear Prof. Laurence Marks

Thank you very much

2017-11-24 14:44 GMT+01:00 Laurence Marks <l-ma...@northwestern.edu>:

> I think this is right, but I have not checked the notes on the web site.
>
> Note: be careful about spin.
>
> On Fri, Nov 24, 2017 at 7:24 AM, karima Physique <
> physique.kar...@gmail.com> wrote:
>
>> Dear Prof. Laurence Marks; Thank you for your reply and i have a last
>> question :
>>
>> can I write the estimation equation in this form:
>>
>> Ueff=[ E4f(up) * (+ 1/2 e)] - [ E4f(up) * (- 1/2 e)] - [ EF * (+ 1/2 e)]
>> + [ EF * (- 1/2 e)]
>>
>> Is this correct .?:
>>
>>
>> 2017-11-24 2:50 GMT+01:00 Laurence Marks <l-ma...@northwestern.edu>:
>>
>>> In my experience, yes.
>>>
>>> On Nov 23, 2017 6:13 PM, "karima Physique" <physique.kar...@gmail.com>
>>> wrote:
>>>
>>>> Dear wien2k users;
>>>>
>>>> can we use the method described by G. K. H. Madsen and P. Novák to
>>>> estimate the hubbard term for the 4f elements.?
>>>>
>>>
>>> ___
>>> Wien mailing list
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>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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>>>
>>>
>>
>
>
> --
> 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] 4f Hubbard term

[karima Physique]

Dear Prof. Laurence Marks; Thank you for your reply and i have a last
question :

can I write the estimation equation in this form:

Ueff=[ E4f(up) * (+ 1/2 e)] - [ E4f(up) * (- 1/2 e)] - [ EF * (+ 1/2 e)] +
[ EF * (- 1/2 e)]

Is this correct .?:


2017-11-24 2:50 GMT+01:00 Laurence Marks <l-ma...@northwestern.edu>:

> In my experience, yes.
>
> On Nov 23, 2017 6:13 PM, "karima Physique" <physique.kar...@gmail.com>
> wrote:
>
>> Dear wien2k users;
>>
>> can we use the method described by G. K. H. Madsen and P. Novák to
>> estimate the hubbard term for the 4f elements.?
>>
>
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> wien@zeus.theochem.tuwien.ac.at/index.html
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>
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[Wien] 4f Hubbard term

[karima Physique]

Dear wien2k users;

can we use the method described by G. K. H. Madsen and P. Novák to estimate
the hubbard term for the 4f elements.?
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Re: [Wien] Spin Magnetic susceptibility

[karima Physique]

Thank you very much Dr. Martin Pieper for your well explained reply.

2017-10-03 16:41 GMT+02:00 pieper <pie...@ifp.tuwien.ac.at>:

> My two cent on this:
>
> Spins of itinerant electrons or, more specifically, electrons in the
> immediate vicinity of the Fermi surface usually will dominate the magnetic
> field response at T=0 (Pauli susceptibilty) - if there is a Fermi surface,
> i.e. if you have a metal, and if you do not consider magnetic order.
>
> However, I would not jump to the conclusion that this is the 'only' spin
> contribution. Basically chi=M/H. The spin part of the magnetization M is
> the field (H) induced occupation difference between spin-up and -down
> channel. It occures because of the Zeeman interaction between electron spin
> and field. Wether or not the electrons are localized doesn't matter. An
> example might be the large spin susceptibility of antiferromagnetic
> insulators.
>
> Best regards,
>
> ---
> Dr. Martin Pieper
> Karl-Franzens University
> Institute of Physics
> Universitätsplatz 5
> <https://maps.google.com/?q=Universit%C3%A4tsplatz+5=gmail=g>
> A-8010 Graz
> Austria
> Tel.: +43-(0)316-380-8564
>
>
> Am 02.10.2017 18:44, schrieb karima Physique:
>
>> Thank you very much and as you said, we are still waiting for a
>> confirmation from Prof. P. Blaha and Wien2k users.
>>
>> 2017-09-30 21:53 GMT+02:00 Yundi Quan <yq...@ucdavis.edu>:
>>
>> Hi,
>>>
>>> As I understand it, the susceptibility you obtain by shifting DOS is
>>> the Pauli susceptibility, i.e. itinerant electrons near the Fermi
>>> level. But I might be wrong.
>>>
>>> On Sat, Sep 30, 2017 at 8:40 AM, karima Physique
>>> <physique.kar...@gmail.com> wrote:
>>>
>>> Dear Prof. P. Blaha and Wien2k user;
>>>>
>>>> Is the spin part of the magnetic susceptibility due to the
>>>> contribution of delocalized electrons only?
>>>>
>>>> ___
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>>>>
>>>>
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>> [2]
>>>>
>>>
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>>
>>> [2]
>>>
>>
>>
>>
>> Links:
>> --
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>> [2] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/
>> index.html
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Re: [Wien] Spin Magnetic susceptibility

[karima Physique]

Thank you very much and as you said, we are still waiting for a
confirmation from Prof. P. Blaha and Wien2k users.

2017-09-30 21:53 GMT+02:00 Yundi Quan <yq...@ucdavis.edu>:

> Hi,
>
> As I understand it, the susceptibility you obtain by shifting DOS is the
> Pauli susceptibility, i.e. itinerant electrons near the Fermi level. But I
> might be wrong.
>
>
>
>
>
> On Sat, Sep 30, 2017 at 8:40 AM, karima Physique <
> physique.kar...@gmail.com> wrote:
>
>> Dear Prof. P. Blaha and Wien2k user;
>>
>>
>> Is the spin part of the magnetic susceptibility due to the contribution
>> of delocalized electrons only?
>>
>> ___
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>> e...@zeus.theochem.tuwien.ac.at/index.html
>>
>>
>
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[Wien] Spin Magnetic susceptibility

[karima Physique]

Dear Prof. P. Blaha and Wien2k user;


Is the spin part of the magnetic susceptibility due to the contribution of
delocalized electrons only?
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[Wien] The expression of spin susceptibility

[karima Physique]

Dear Prof. P. Blaha and wien2k users;

what the meaning of the number 6.258116 in the expression of spin
susceptibility?
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[Wien] Spin suscpetibility in userguide

[karima Physique]

Dear Prof P. Blaha and Wien2k users;


The unit  of the spin susceptibility in the userguide is indicated in (10^6
cm^3 / mol*cell) but when I calculate it I find a value of the order of
10-6 which seems to me that the unit is (cm^3 / mol*cell) and not (10^6
cm^3 / mol*cell).

I just want to know :

1- why the unit is multiplied by 10^6.
2- what is the meaning of the number 6.258116 ?
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Re: [Wien] Unit of magnétic suscptibility

[karima Physique]

Thank you very much Elaine A. Moore

I want to do a conversion only to compare a value I found in emu/mol with
another one whose unity is emu/g

2017-09-22 17:30 GMT+02:00 E.A.Moore <e.a.mo...@open.ac.uk>:

> cm3/mol is the unit of the molar susceptibility in the cgs system. Did
> you want to convert it to the mass susceptibility in cm3/g? If so you
> need to divide by the relative molecular mass.
>
>
>
> Should you not use SI rather than cgs units?
>
>
>
>
>
> Elaine A. Moore
>
>
>
> *From:* Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] *On Behalf
> Of *karima Physique
> *Sent:* 22 September 2017 16:12
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Unit of magnétic suscptibility
>
>
>
> Thank you very much Dr. Martin Pieper
>
>
>
> In this table there is only the conversion between cm^3/mol to m^3/mol or
> Hּm2/mol and for me i want to convert cm^3/mol to emu/g.
>
>
>
> from my reading I think I have to divide cm3/mol on the molar mass only
> but I want a confirmation.
>
>
>
> 2017-09-22 17:04 GMT+02:00 pieper <pie...@ifp.tuwien.ac.at>:
>
> Hi Karima,
>
> see e.g.
>
> http://www.ieeemagnetics.org/index.php?option=com_content;
> view=article=118=107
>
> Best regards,
>
>
>
> ---
> Dr. Martin Pieper
> Karl-Franzens University
> Institute of Physics
> Universitätsplatz 5
> <https://maps.google.com/?q=Universit%C3%A4tsplatz+5=gmail=g>
> A-8010 Graz
> Austria
> Tel.: +43-(0)316-380-8564
>
>
> Am 22.09.2017 15:16, schrieb karima Physique:
>
> Dear Wien2k users:
>
> how to convert the magnetic susceptibility from cm^3/mol to emu/g.
> ___
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Re: [Wien] Unit of magnétic suscptibility

[karima Physique]

Thank you very much Dr. Martin Pieper

In this table there is only the conversion between cm^3/mol to m^3/mol or
Hּm2/mol and for me i want to convert cm^3/mol to emu/g.

from my reading I think I have to divide cm3/mol on the molar mass only but
I want a confirmation.

2017-09-22 17:04 GMT+02:00 pieper <pie...@ifp.tuwien.ac.at>:

> Hi Karima,
>
> see e.g.
>
> http://www.ieeemagnetics.org/index.php?option=com_content
> ew=article=118=107
>
> Best regards,
>
>
>
> ---
> Dr. Martin Pieper
> Karl-Franzens University
> Institute of Physics
> Universitätsplatz 5
> <https://maps.google.com/?q=Universit%C3%A4tsplatz+5=gmail=g>
> A-8010 Graz
> Austria
> Tel.: +43-(0)316-380-8564
>
>
> Am 22.09.2017 15:16, schrieb karima Physique:
>
>> Dear Wien2k users:
>>
>> how to convert the magnetic susceptibility from cm^3/mol to emu/g.
>> ___
>> Wien mailing list
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>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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>>
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Re: [Wien] Wien2k v 17.1 bandstructure calculation

[karima Physique]

In this message you find the correction of this error:

http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16069.html

2017-07-22 13:18 GMT+02:00 Dürrschnabel, Michael <
duerrschna...@geo.tu-darmstadt.de>:

> Dear Wien2k users,
>
>
> I am running Wien2k version 17.1 on a Dual Core Workstation machine with
> operating system Linux Mint v 18.1, latest Intel fortran compiler and MKL
> libraries. The following error seems to be new in version 17 of the
> Wien2k code.
>
>
> After compiling the source code (no error), I started a first test
> k-parallel calculation (GaAs.struct from the examples). The SCF cycle was
> finished yielding no problem. However, when trying to calculate the
> bandstructure via w2web the following problem occurred:
>
> After having created the k-list I pressed the button "x lapw1 -band -p"
> and got and "end-of-file error". The lapw1 Fortran code and the
> respective *.def files were ok in my point-of-view. Therefore, I decided to
> run the command "x lapw1 -band -p" via console manually and I got no error.
> Thus, I believe that there is a bug somewhere in the perl code of Wien v 17
> (file: SRC_w2web/htdocs/exec/band.pl). If you replace "band.pl" in
> version 17 by that from version 16 everything in the bandstructure
> calculation via w2web runs again fine. If you need further information to
> reproduce the error please let me know.
>
>
> Best regards,
>
>
> Dr. Michael Duerrschnabel
>
>
>
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Re: [Wien] BoltzTraP transport properties

[karima Physique]

If you run a parallel calculation, you must first lunch the command:
gather_energy.pl

2017-07-21 3:35 GMT+02:00 Lagoun brahim :

> hallo every one
>
> i am doing a  transport properties calculation with (wien2k14.2+BoltzTraP
> 1.2.5) code but when i execute: x_trans BoltzTrP with or without the flags:
> (-up or -dn or -so) i have the following error message:
> x_trans BoltzTraP
>   BoltzTraP vs 1.2.5 =
>  LiFePO42
>
>   
> forrtl: severe (24): end-of-file during read, unit 48, file
> /home/LiFePO42/LiFePO42.engre
> Image  PCRoutineLine
> Source
> BoltzTraP  0058BFBA  Unknown   Unknown  Unknown
> BoltzTraP  0058AB35  Unknown   Unknown  Unknown
> BoltzTraP  004BAC26  Unknown   Unknown  Unknown
> BoltzTraP  004776E6  Unknown   Unknown  Unknown
> BoltzTraP  00476E59  Unknown   Unknown  Unknown
> BoltzTraP  00497EA4  Unknown   Unknown  Unknown
> BoltzTraP  004084C3  bandstructure_mp_ 133
> m_bandstructure.F90
> BoltzTraP  004126DA  MAIN__266
> BoltzTraP.F90
> BoltzTraP  00404A5C  Unknown   Unknown  Unknown
> libc.so.6  2AC5C7439B05  Unknown   Unknown  Unknown
> BoltzTraP  00404959  Unknown   Unknown  Unknown
> 0.019u 0.006s 0:00.02 50.0% 0+0k 0+8io 0pf+0w
>
>
> i use ifort compiler + mkl libraries (the same think when i compile the
> code with gfortran compiler with blas and lapack)
> any suggestion
> the tests work very well
> thank you in advance
>
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Re: [Wien] magnetic susceptibility for a ferromagnetic metal or for a ferromagnetic semiconductor

[karima Physique]

y ordered) material in your magnetometer. The susceptibility in
> these cases even at zero Kelvin (where DFT arguably applies) is dominated
> by things the spins can and will do, but Wien2k is completely unaware of
> (magnons, domain walls ...).
>
> Finally, don't take the UG or this mailing list as a substitute for a
> textbook. That is not their intention. Follow the advice of Prof. Fecher
> and read up on the subject of magnetism in solids. Perhaps start with
> something on solid state physics in general, not a specialized treatment of
> magnetism. Personally I like the introduction to Solid State Physics by
> Ashcroft and Mermin.
>
> Good luck
>
> ---
> Dr. Martin Pieper
> Karl-Franzens University
> Institute of Physics
> Universitätsplatz 5
> A-8010 Graz
> Austria
> Tel.: +43-(0)316-380-8564
>
>
> Am 19.07.2017 16:02, schrieb karima Physique:
>
>> From what I have understood from userguide and Prof P Blaha's replies;
>> For semiconductor and insulator; there is the orbital part of the
>> magnetic susceptibility only but for the metals there is also the spin
>> part and I ask Prof. P Blaha and Prof Gerhard Fecher  to confirm this
>> answer or to correct it.
>>
>> 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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>> [2]
>>
>>
>>
>> Links:
>> --
>> [1] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> [2] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/
>> index.html
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Re: [Wien] magnetic susceptibility for a ferromagnetic metal or for a ferromagnetic semiconductor

[karima Physique]

>From what I have understood from userguide and Prof P Blaha's replies; For
semiconductor and insulator; there is the orbital part of the magnetic
susceptibility only but for the metals there is also the spin part and I
ask Prof. P Blaha and Prof Gerhard Fecher  to confirm this answer or to
correct it.

2017-07-19 13:34 GMT+02:00 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 :
>
>> 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 :
>>
>>> 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] FHI-gap code

[karima Physique]

Dear Wien2k users;

I am still waiting for your answers and I thank you in advance.

I have 2 questions concerning the use of the FHI-gap code

1- How to determine the term of Hubbard using FHI-gap code.

2- how to lunch a GW and G0W0 calculation

2017-06-13 4:46 GMT+02:00 karima Physique <physique.kar...@gmail.com>:

> Dear Wien2k users,
>
> I have 2 questions concerning the use of the FHI-gap code
>
> 1- How to determine the term of Hubbard using FHI-gap code.
>
> 2- how to lunch a GW and G0W0 calculation.
>
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[Wien] FHI-gap code

[karima Physique]

Dear Wien2k users,

I have 2 questions concerning the use of the FHI-gap code

1- How to determine the term of Hubbard using FHI-gap code.

2- how to lunch a GW and G0W0 calculation.
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Re: [Wien] Hybrid funtional

[karima Physique]

Thank you very much

2017-06-11 8:43 GMT+02:00 <t...@theochem.tuwien.ac.at>:

> LDA+U, onsite hybrid, and full hybrid are all supposed to be
> better than normal LDA/GGA for correlated systems.
> It would not really make sense to mix them together.
>
> On Sunday 2017-06-11 04:33, karima Physique wrote:
>
> Date: Sun, 11 Jun 2017 04:33:38
>> From: karima Physique <physique.kar...@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>
>> Subject: [Wien] Hybrid funtional
>>
>> Dear wien2k users;
>>
>> Are the full hybrid funtional sufficient for the treatment of highly
>> correlated systems (use of full hybrid functional without the need to add
>> the hubbard
>> term).
>>
>>
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[Wien] Hybrid funtional

[karima Physique]

Dear wien2k users;

Are the full hybrid funtional sufficient for the treatment of highly
correlated systems (use of full hybrid functional without the need to add
the hubbard term).
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Re: [Wien] NMR Calculation for semimetal

[karima Physique]

Thank you very much

2017-05-30 8:33 GMT+02:00 Peter Blaha <pbl...@theochem.tuwien.ac.at>:

> It does not depend on what the material is according to literature, but on
> what it is in your calculations.
>
> After an scf cycle with a good k-mesh check :GAP
> If there is a gap (bigger than just 5 mRy), you don't need the -metal
> switch, otherwise use it (and select TEMP 0.00x; x=2-6)
>
>
> On 05/29/2017 07:09 PM, karima Physique wrote:
>
>> Dear Wien2k users;
>>
>> I want to run an NMR calculation for a semimetal compound so is I using
>> x_nmr only or x_nmr -metal?
>>
>>
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>> e...@zeus.theochem.tuwien.ac.at/index.html
>>
>>
> --
>
>   P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
> --
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[Wien] NMR Calculation for semimetal

[karima Physique]

Dear Wien2k users;

I want to run an NMR calculation for a semimetal compound so is I using
x_nmr only or x_nmr -metal?
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Re: [Wien] Error with NMR calculation

[karima Physique]

Dear Prof P. BLAHA

the problem was resolved
Thank you very much

2017-05-16 10:01 GMT+02:00 Peter Blaha <pbl...@theochem.tuwien.ac.at>:

> It seems I have a different find_eferm.F routine with a patch when opening
> weight files.
>
> Please try the attached subroutine (with wien2k_16.1).
>
>
> On 05/15/2017 11:20 PM, karima Physique wrote:
>
>> Dear Prof P. Blaha
>>
>> Thank you for your answer
>> I did the calculation again but I had the same error but when I used
>> wien2k_14, the calculation ended without any error
>>
>> 2017-05-15 12:08 GMT+02:00 Peter Blaha <pbl...@theochem.tuwien.ac.at
>> <mailto:pbl...@theochem.tuwien.ac.at>>:
>>
>> You case.in <http://case.in>* files are corrupted. Probably
>> case.in2(c).
>>
>> On 05/15/2017 10:31 AM, karima Physique wrote:
>>
>> Sorry but I work on a material of which it is diamagnetic and
>> this is
>> already verified experimentally so I want an answer to my question
>>
>> 2017-05-15 8:57 GMT+02:00 Fecher, Gerhard <fec...@uni-mainz.de
>> <mailto:fec...@uni-mainz.de>
>> <mailto:fec...@uni-mainz.de <mailto:fec...@uni-mainz.de>>>:
>>
>> just a question, why do you expect a metal to be a diamagnetic
>> material ?
>>
>>
>> please check your input files whether or not they are correct
>>
>>
>> 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
>> <mailto:wien-boun...@zeus.theochem.tuwien.ac.at>
>> <mailto:wien-boun...@zeus.theochem.tuwien.ac.at
>> <mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>] im Auftrag von
>> karima Physique [physique.kar...@gmail.com
>> <mailto:physique.kar...@gmail.com>
>> <mailto:physique.kar...@gmail.com
>>
>> <mailto:physique.kar...@gmail.com>>]
>>
>> Gesendet: Montag, 15. Mai 2017 00:31
>> An: A Mailing list for WIEN2k users
>> Betreff: [Wien] Error with NMR calculation
>>
>> I launched the following commands :
>> run_lapw
>> x_nmr -mode in1
>> x_nmr -metal
>>
>> for NMR calculation of a diamagnetic material (metal)
>>
>>
>> And I got the following error;
>>
>>   EXECUTING: /home/Work/Wien2k/nmrc -case Dia -mode
>> current
>> -green -scratch ./   -noco-metal
>>
>> forrtl: severe (64): input conversion error, unit -5, file
>> Internal
>> List-Directed Read
>> Image  PCRoutineLine
>> Source
>> nmrc   0050A8D6  Unknown
>>  Unknown
>> Unknown
>> nmrc   00534B7A  Unknown
>>  Unknown
>> Unknown
>> nmrc   005330FB  Unknown
>>  Unknown
>> Unknown
>> nmrc   004F831F  find_efer_1_
>>25
>> find_efer_tmp_.F
>> nmrc   0041C811  init_nmr_
>>249
>> init_nmr.f
>> nmrc   004194CA  MAIN__
>>11
>> nmr.f
>> nmrc   00404DDE  Unknown
>>  Unknown
>> Unknown
>> libc-2.17.so <http://libc-2.17.so>
>> <http://libc-2.17.so><http://libc-2.17.so <http://libc-2.17.so>
>> <http://libc-2.17.so>>   2B9853511A15
>> __libc_start_main
>>   

Re: [Wien] Error with NMR calculation

[karima Physique]

Dear Prof P. Blaha

Thank you for your answer
I did the calculation again but I had the same error but when I used
wien2k_14, the calculation ended without any error

2017-05-15 12:08 GMT+02:00 Peter Blaha <pbl...@theochem.tuwien.ac.at>:

> You case.in* files are corrupted. Probably case.in2(c).
>
> On 05/15/2017 10:31 AM, karima Physique wrote:
>
>> Sorry but I work on a material of which it is diamagnetic and this is
>> already verified experimentally so I want an answer to my question
>>
>> 2017-05-15 8:57 GMT+02:00 Fecher, Gerhard <fec...@uni-mainz.de
>> <mailto:fec...@uni-mainz.de>>:
>>
>> just a question, why do you expect a metal to be a diamagnetic
>> material ?
>>
>>
>> please check your input files whether or not they are correct
>>
>>
>> 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
>> <mailto:wien-boun...@zeus.theochem.tuwien.ac.at>] im Auftrag von
>> karima Physique [physique.kar...@gmail.com
>> <mailto:physique.kar...@gmail.com>]
>>
>> Gesendet: Montag, 15. Mai 2017 00:31
>> An: A Mailing list for WIEN2k users
>> Betreff: [Wien] Error with NMR calculation
>>
>> I launched the following commands :
>> run_lapw
>> x_nmr -mode in1
>> x_nmr -metal
>>
>> for NMR calculation of a diamagnetic material (metal)
>>
>>
>> And I got the following error;
>>
>>   EXECUTING: /home/Work/Wien2k/nmrc -case Dia -mode current
>> -green -scratch ./   -noco-metal
>>
>> forrtl: severe (64): input conversion error, unit -5, file Internal
>> List-Directed Read
>> Image  PCRoutineLine
>> Source
>> nmrc   0050A8D6  Unknown   Unknown
>> Unknown
>> nmrc   00534B7A  Unknown   Unknown
>> Unknown
>> nmrc   005330FB  Unknown   Unknown
>> Unknown
>> nmrc   004F831F  find_efer_1_   25
>> find_efer_tmp_.F
>> nmrc   0041C811  init_nmr_ 249
>> init_nmr.f
>> nmrc   004194CA  MAIN__ 11
>> nmr.f
>> nmrc   00404DDE  Unknown   Unknown
>> Unknown
>> libc-2.17.so <http://libc-2.17.so><http://libc-2.17.so
>> <http://libc-2.17.so>>   2B9853511A15  __libc_start_main
>>  Unknown  Unknown
>> nmrc   00404CE9  Unknown   Unknown
>> Unknown
>>
>> stop error
>>
>>
>> How to correct this error
>> ___
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>> ien.ac.at>
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>> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
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>> index.html
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>> /index.html>
>>
>>
>>
>>
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>> e...@zeus.theochem.tuwien.ac.at/index.html
>>
>>
> --
>
>   P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
> --
>
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Re: [Wien] Error with NMR calculation

[karima Physique]

Sorry but I work on a material of which it is diamagnetic and this is
already verified experimentally so I want an answer to my question

2017-05-15 8:57 GMT+02:00 Fecher, Gerhard <fec...@uni-mainz.de>:

> just a question, why do you expect a metal to be a diamagnetic material ?
>
>
> please check your input files whether or not they are correct
>
>
> 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 karima
> Physique [physique.kar...@gmail.com]
> Gesendet: Montag, 15. Mai 2017 00:31
> An: A Mailing list for WIEN2k users
> Betreff: [Wien] Error with NMR calculation
>
> I launched the following commands :
> run_lapw
> x_nmr -mode in1
> x_nmr -metal
>
> for NMR calculation of a diamagnetic material (metal)
>
>
> And I got the following error;
>
>   EXECUTING: /home/Work/Wien2k/nmrc -case Dia -mode current-green
>-scratch ./   -noco-metal
>
> forrtl: severe (64): input conversion error, unit -5, file Internal
> List-Directed Read
> Image  PCRoutineLineSource
> nmrc   0050A8D6  Unknown   Unknown  Unknown
> nmrc   00534B7A  Unknown   Unknown  Unknown
> nmrc   005330FB  Unknown   Unknown  Unknown
> nmrc   004F831F  find_efer_1_   25
> find_efer_tmp_.F
> nmrc   0041C811  init_nmr_ 249
> init_nmr.f
> nmrc   004194CA  MAIN__ 11  nmr.f
> nmrc   00404DDE  Unknown   Unknown  Unknown
> libc-2.17.so<http://libc-2.17.so>   2B9853511A15
> __libc_start_main Unknown  Unknown
> nmrc   00404CE9  Unknown   Unknown  Unknown
>
> stop error
>
>
> How to correct this error
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[Wien] Error with NMR calculation

[karima Physique]

I launched the following commands :

run_lapw

x_nmr -mode in1

x_nmr -metal


for NMR calculation of a diamagnetic material (metal)



And I got the following error;


  EXECUTING: /home/Work/Wien2k/nmrc -case Dia -mode current-green
  -scratch ./   -noco-metal


forrtl: severe (64): input conversion error, unit -5, file Internal
List-Directed Read

Image  PCRoutineLineSource


nmrc   0050A8D6  Unknown   Unknown  Unknown

nmrc   00534B7A  Unknown   Unknown  Unknown

nmrc   005330FB  Unknown   Unknown  Unknown

nmrc   004F831F  find_efer_1_   25
 find_efer_tmp_.F

nmrc   0041C811  init_nmr_ 249
 init_nmr.f

nmrc   004194CA  MAIN__ 11  nmr.f

nmrc   00404DDE  Unknown   Unknown  Unknown

libc-2.17.so   2B9853511A15  __libc_start_main Unknown  Unknown

nmrc   00404CE9  Unknown   Unknown  Unknown


stop error


How to correct this error
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Re: [Wien] paramagnetic or diamagnetic

[karima Physique]

Thank you very much for you answers
Is there a difference between trace of magnetic susceptibility in the file
case.xim and :NMRXIM in the file case.outputnmr_integ because they have two
different values?
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Re: [Wien] paramagnetic or diamagnetic

[karima Physique]

>>>> What about b) ?
>>>>> I tried it for Pt and indeed I find that the application of a
>>>>> magnetic field induces a magnetic moment (spin polarized calculation !)
>>>>> that is parallel to the applied field, and linearly dependent on its
>>>>> size, as expected for a paramagnet.
>>>>> However, I did not check whether the electrons in the closed shells
>>>>> behave diamagnetic as they should.
>>>>> I doubt that this will work for all materials as in most cases the
>>>>> induced moment will be just to low to decide even if you use brute
>>>>> force (very high field, very much k-points etc.)
>>>>> If a ferro- or other "magnetic" solution is close, then the
>>>>> application of the field may break the symmetry in such a way that
>>>>> you run into this state instead of staying in the paramagnetic state.
>>>>> Diamagnetism will probably not bee seen in Semiconductors.
>>>>> You may try semimetallic graphite which is a "strong" diamagnet to
>>>>> see whether it is possible to see any antiparallel allignment of
>>>>> induced magnetic moments.
>>>>>
>>>>> I did not further check, maybe there are some codes available to
>>>>> calculate the suscebtibility of para- or diamagnetic materials.
>>>>>
>>>>>
>>>>> 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
>>>>> karima Physique [physique.kar...@gmail.com]
>>>>> Gesendet: Montag, 8. Mai 2017 14:48
>>>>> An: A Mailing list for WIEN2k users
>>>>> Betreff: Re: [Wien] paramagnetic or diamagnetic
>>>>>
>>>>> Thank you very much for your answer
>>>>> I started a calculation in several magnetic phases (non-magnetic,
>>>>> ferromagnetic and antiferromagnetic) and I found that the
>>>>> non-magnetic phase is the most stable. so how can I know if the
>>>>> studied  material is a paramagnetic or diamagnetic material?
>>>>> Thank you in advance
>>>>>
>>>>> 2017-05-08 8:06 GMT+02:00 Fecher, Gerhard
>>>>> <fec...@uni-mainz.de<mailto:fec...@uni-mainz.de>>:
>>>>> What distinguishes a paramagnetic from a diamagnetic material ?
>>>>> a) at zero magnetic field the induced magnetic moment is zero for both
>>>>> b) at external magnetic field the induced magnetiuc moment is
>>>>> parallel / antiparallel to the applied field.
>>>>> c) both is true
>>>>> d) none is true
>>>>>
>>>>> There was already a discussion about paramagnetism, see
>>>>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at
>>>>> /msg15029.html
>>>>>
>>>>>
>>>>> 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<mailto:wien-bounces
>>>>> @zeus.theochem.tuwien.ac.at>]
>>>>> im Auftrag von karima Physique
>>

Re: [Wien] paramagnetic or diamagnetic

[karima Physique]

Thank you very much for your answers

2017-05-08 20:19 GMT+02:00 Peter Blaha <pbl...@theochem.tuwien.ac.at>:

> In an insulator/semiconductor you have only the orbital part of the
> susceptibility. This can be calculated using our NMR package and such a
> material will be diamagnetic.
>
> In metals you have in addition a spin suszeptibility, which you can
> trivially calculate using spin-polarized calc. and an external field.
> Usually this part is paramagnetic. And then you have to see, which part
> dominates 
>
> See also our NMR package.
>
>
> Am 08.05.2017 um 16:28 schrieb Fecher, Gerhard:
>
>> I am afraid that this question can not be answered
>> and I doubt if any answer on this can be generalised to all kinds of
>> materials.
>>
>> As an experimentalist my answer will be: measure the susceptibility and
>> it will tell you what your material is.
>>
>> As you do not apply any magnetic field in your (non-spinpolarized)
>> calculation, the induced magnetic moment will be zero
>> and a) tells you that this is true for both, diamagnetic or paramagnetic
>>
>> What about b) ?
>> I tried it for Pt and indeed I find that the application of a magnetic
>> field induces a magnetic moment (spin polarized calculation !)
>> that is parallel to the applied field, and linearly dependent on its
>> size, as expected for a paramagnet.
>> However, I did not check whether the electrons in the closed shells
>> behave diamagnetic as they should.
>> I doubt that this will work for all materials as in most cases the
>> induced moment will be just to low to decide even if you use brute force
>> (very high field, very much k-points etc.)
>> If a ferro- or other "magnetic" solution is close, then the application
>> of the field may break the symmetry in such a way that you run into this
>> state instead of staying in the paramagnetic state.
>> Diamagnetism will probably not bee seen in Semiconductors.
>> You may try semimetallic graphite which is a "strong" diamagnet to see
>> whether it is possible to see any antiparallel allignment of induced
>> magnetic moments.
>>
>> I did not further check, maybe there are some codes available to
>> calculate the suscebtibility of para- or diamagnetic materials.
>>
>>
>> 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
>> karima Physique [physique.kar...@gmail.com]
>> Gesendet: Montag, 8. Mai 2017 14:48
>> An: A Mailing list for WIEN2k users
>> Betreff: Re: [Wien] paramagnetic or diamagnetic
>>
>> Thank you very much for your answer
>> I started a calculation in several magnetic phases (non-magnetic,
>> ferromagnetic and antiferromagnetic) and I found that the non-magnetic
>> phase is the most stable. so how can I know if the studied  material is a
>> paramagnetic or diamagnetic material?
>> Thank you in advance
>>
>> 2017-05-08 8:06 GMT+02:00 Fecher, Gerhard <fec...@uni-mainz.de<mailto:fe
>> c...@uni-mainz.de>>:
>> What distinguishes a paramagnetic from a diamagnetic material ?
>> a) at zero magnetic field the induced magnetic moment is zero for both
>> b) at external magnetic field the induced magnetiuc moment is parallel /
>> antiparallel to the applied field.
>> c) both is true
>> d) none is true
>>
>> There was already a discussion about paramagnetism, see
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at
>> /msg15029.html
>>
>> 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: Wi

Re: [Wien] paramagnetic or diamagnetic

[karima Physique]

Thank you very much for your answer
I started a calculation in several magnetic phases (non-magnetic,
ferromagnetic and antiferromagnetic) and I found that the non-magnetic
phase is the most stable. so how can I know if the studied  material is a
paramagnetic or diamagnetic material?
Thank you in advance

2017-05-08 8:06 GMT+02:00 Fecher, Gerhard <fec...@uni-mainz.de>:

> What distinguishes a paramagnetic from a diamagnetic material ?
> a) at zero magnetic field the induced magnetic moment is zero for both
> b) at external magnetic field the induced magnetiuc moment is parallel /
> antiparallel to the applied field.
> c) both is true
> d) none is true
>
> There was already a discussion about paramagnetism, see
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15029.html
>
> 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 karima
> Physique [physique.kar...@gmail.com]
> Gesendet: Samstag, 6. Mai 2017 01:50
> An: A Mailing list for WIEN2k users
> Betreff: [Wien] paramagnetic or diamagnetic
>
> Dear Wien2k users:
>
> How I can know if the material is paramagnetic or diamagnetic with a
> calculation.?
> ___
> 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] paramagnetic or diamagnetic

[karima Physique]

Dear Wien2k users:

How I can know if the material is paramagnetic or diamagnetic with a
calculation.?
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Re: [Wien] Error with lapw2 -qtl

[karima Physique]

I got this result using Wien2k_16 but without the -p option it worked.
Thank you

2017-04-22 8:40 GMT+02:00 <t...@theochem.tuwien.ac.at>:

> Hi,
>
> If you are using a version of WIEN2k which is older than
> WIEN2k_16, then do not use "-p" with "x lapw2 ..."
>
> On Saturday 2017-04-22 02:38, karima Physique wrote:
>
> Date: Sat, 22 Apr 2017 02:38:36
>> From: karima Physique <physique.kar...@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>
>> Subject: [Wien] Error with lapw2 -qtl
>>
>>
>> Dear wien2k users;
>> I had this error when executing the following command (x lapw2 -qtl -up
>> -hf -p -redklist) for calculating dos  with hybrid funcional:
>>
>> The error:
>>
>> scp: /HFvectorup_1: No such file or directory
>> scp: /HFvectorup_2: No such file or directory
>> scp: /HFvectorup_3: No such file or directory
>> scp: /HFvectorup_4: No such file or directory
>> scp: /HFvectorup_5: No such file or directory
>> scp: /HFvectorup_6: No such file or directory
>> scp: /HFvectorup_7: No such file or directory
>> scp: /HFvectorup_8: No such file or directory
>>
>> How to solve it please
>>
>>
>>
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> wien@zeus.theochem.tuwien.ac.at/index.html
>
>
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[Wien] Error with lapw2 -qtl

[karima Physique]

Dear wien2k users;

I had this error when executing the following command (x lapw2 -qtl -up -hf
-p -redklist) for calculating dos  with hybrid funcional:

The error:

scp: /HFvectorup_1: No such file or directory
scp: /HFvectorup_2: No such file or directory
scp: /HFvectorup_3: No such file or directory
scp: /HFvectorup_4: No such file or directory
scp: /HFvectorup_5: No such file or directory
scp: /HFvectorup_6: No such file or directory
scp: /HFvectorup_7: No such file or directory
scp: /HFvectorup_8: No such file or directory

How to solve it please
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Re: [Wien] Fermi level of hybrid functional

[karima Physique]

thank you very much

2017-04-21 23:00 GMT+02:00 <t...@theochem.tuwien.ac.at>:

> This is the value next to the last :FER in case.scf
>
> On Friday 2017-04-21 22:57, karima Physique wrote:
>
> Date: Fri, 21 Apr 2017 22:57:19
>> From: karima Physique <physique.kar...@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>
>> Subject: [Wien] Fermi level of hybrid functional
>>
>> Dear Wien2k users;
>> I calculated the band  structure of  a magnetic material with hybrid
>> functional and I want to know where I can find the value of Fermi level to
>> insert it in the
>> file case.insp.
>>
>>
> ___
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> wien@zeus.theochem.tuwien.ac.at/index.html
>
>
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[Wien] Fermi level of hybrid functional

[karima Physique]

Dear Wien2k users;

I calculated the band  structure of  a magnetic material with hybrid
functional and I want to know where I can find the value of Fermi level to
insert it in the file case.insp.
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[Wien] A question about calculation of Ueff

[karima Physique]

Dear Wien2k users,

I want to calculate Ueff of a chalcopyrite material XFeY2 using G. K. H.
Madsen and P. Novak but I have 8 atoms of which (4 inequivalents) therefore
must I take 1 atom (2 equivalent atoms) or else I have to split the 4
inequivalent atoms into 8 atoms and I Take one only?
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[Wien] Calculation of Ueff

[karima Physique]

Dear Wien2k users,

I want to calculate Ueff of a chalcopyrite material XFeY2 using G. K. H.
Madsen and P. Novak but I have 8 atoms of which (4 inequivalents) therefore
must I take 1 atom (2 equivalent atoms) or else I have to split the 4
inequivalent atoms into 8 atoms and I Take one only?
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[Wien] A question about calculation of Ueff

[karima Physique]

Dear Wien2k users,

I want to calculate Ueff of a chalcopyrite material XFeY2 using G. K. H.
Madsen and P. Novak but I have 8 atoms of which (4 inequivalents) therefore
must I take 1 atom (2 equivalent atoms) or else I have to split the 4
inequivalent atoms into 8 atoms and I Take one only?
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Re: [Wien] Calculation of Ueff

[karima Physique]

Thank you very much for your detailed response.

2017-03-28 3:48 GMT+02:00 Gavin Abo <gs...@crimson.ua.edu>:

> The NiO example [1] with 1 k-point gave about 6 eV with the NiO_+.5-1
> calculation taking about 36 cycles [2,3].  N.B. [4], this is with 2.00 and
> not 20.3 in case.in1.  I believe the 20.3 in the paper may be a
> typographical error. At the bottom of [1], there is the statement:
>
> Usually, it is better to just set the d energy 2-4 Ry above the Fermi
> level.
>
> The Fermi level is not known when starting the calculation, but a small
> value of about 0 is likely a reasonable assumption.  So let Fermi level =
> 0.  Taking the lower value of 2 Ry from the statement above.  So took 2.00
> for case.in1.  I think the Fermi level obtained after the calculation was
> about 0.5. If you round that down, it becomes zero.  So it seems the 0 was
> likely an okay starting assumption.
>
> I suspect 1 k-point and 5 RKmax wouldn't be used if it was a proper
> calculation, but the paper is an example such that it was likely chosen for
> speed [5].
>
> For example, it looks like 100 k-points and 5.7 RKmax (instead of 1
> k-point and 5 RKmax) were used in G. K. H. Madsen and P. Novak calculation
> for Fe3O4 [6].
>
> Keep in mind that the Ueff values obtained from the Constrained method are
> known to be of questionable accuracy [7].
>
> Rather than your two choices below, it is better to do convergence tests
> [8-12].
>
> [1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf
> [2] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.
> at/msg14460.html
> [3] http://wien2k-algerien1970.blogspot.com/2016/08/how-to-
> calculate-u-parameter-in-nickel.html
> [4] https://en.wikipedia.org/wiki/Nota_bene
> [5] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.
> at/msg15593.html
> [6] https://arxiv.org/abs/cond-mat/0412560v1
> [7] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.
> at/msg12429.html
> [8] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.
> at/msg15596.html
> [9] http://wien2k-algerien1970.blogspot.com/2016/08/kpoint-
> convergence-test.html
> [10] https://www.beilstein-journals.org/bjnano/content/
> supplementary/2190-4286-2-45-S1.pdf
> [11] http://www.mail-archive.com/wien%40zeus.theochem.tuwien.
> ac.at/msg01700.html
> [12] http://www.mail-archive.com/wien%40zeus.theochem.tuwien.
> ac.at/msg08186.html
>
> On 3/27/2017 9:50 AM, karima Physique wrote:
>
> Thank you for your answer but i I noticed that Ueff is very sensitive with
> the change of RKmax and Kpoint it is for this I evoked this subject abd
>  for example
> For K = 1 and RKmax 5 i found Ueff = 3.6 eV
> But For K = 100 Points and RKmax 8.5 i found Ueff = 5.4 eV
>
> 5.4 and 3.6 are relatively far
>
> What I really ask is that the choice of one point is it mandatory? (as is
> indicated in the paper of G. K. H. Madsen and P. Novak) or else I have to
> force these parameters (a large number of Kpoint and rkmax> 7) which of
> these two choices is good
>
>
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> wien@zeus.theochem.tuwien.ac.at/index.html
>
>
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Re: [Wien] Calculation of Ueff

[karima Physique]

Thank you for your answer but i I noticed that Ueff is very sensitive with
the change of RKmax and Kpoint it is for this I evoked this subject abd
 for example
For K = 1 and RKmax 5 i found Ueff = 3.6 eV
But For K = 100 Points and RKmax 8.5 i found Ueff = 5.4 eV

5.4 and 3.6 are relatively far

What I really ask is that the choice of one point is it mandatory? (as is
indicated in the paper of G. K. H. Madsen and P. Novak) or else I have to
force these parameters (a large number of Kpoint and rkmax> 7) which of
these two choices is good?

2017-03-27 17:08 GMT+02:00 Fecher, Gerhard <fec...@uni-mainz.de>:

> you should increase the number of k points (and/or rmtkmax) until the U
> value does not change any longer within the limit that you set yourself
> (say 0.1 eV)
> that is what we call convergence.
>
> .. and as Laurence told, you should remember that you are doing an
> approximation to estimate some value
>
> 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 karima
> Physique [physique.kar...@gmail.com]
> Gesendet: Montag, 27. März 2017 16:53
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] Calculation of Ueff
>
> Indeed, the calculation converges quickly when I use 100 points with rkmax
> 8 with an iteration number that does not exceed 25 but with one point the
> number of iteration exceeds 100. In your opinion I take 100 points or one
> point as indicated in the paper of G. K. H. Madsen and P. Novak?
>
> thank you in advance
>
> 2017-03-27 16:25 GMT+02:00 Fecher, Gerhard <fec...@uni-mainz.de<mailto:fe
> c...@uni-mainz.de>>:
> "The two calculations converged but with more than 100 iteration (bad
> convergence)"
> ==> did you start them from scratch ? Try to run a calculation with the
> unchanged inputs (regular setting of electron occupation)
> then use the converged potential to run the calculations with
> changed input files, (I checked some of my old calculations, it never took
> more than 20-25 cycles)
>
> you also may increase the number of k-points (plane waves) and rerun the
> calculation with the preconverged charge densities.
>
> 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<mailto:wien-
> boun...@zeus.theochem.tuwien.ac.at>] im Auftrag von karima Physique [
> physique.kar...@gmail.com<mailto:physique.kar...@gmail.com>]
> Gesendet: Montag, 27. März 2017 15:41
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] Calculation of Ueff
>
> thank you very much Prof.Laurence Marks for your answer.
>
> 2017-03-27 15:33 GMT+02:00 Laurence Marks <l-ma...@northwestern.edu<
> mailto:l-ma...@northwestern.edu><mailto:l-ma...@northwestern.edu<mailto:L-
> ma...@northwestern.edu>>>:
> Many years ago I did some tests of the method in that paper. I remember
> that the value for Ueff one gets does depend a bit upon the parameters
> used, e.g. RKMAX, RMTs, k-points. This is not really a surprise, and the
> value of RKMAX 5 in the original paper was probably a compromise for speed;
> larger RKMAX will localize the electrons more inside the RMTs.
>
> I would suggest that you use parameters representative of what you will
> use in your +U calculations for the estimation of the +U value.
>
> And, always remember that what you are doing is estimating the value for
> an approximate correction of the exchange-correlation potential for use in
> your computational experiments. It is not truly ab-initio, it is a
> heuristic approach.
>
> On Mon, Mar 27, 2017 at 8:20 AM, karima Physique <
> physique.kar...@gmail.com<mailto:physique.kar...@gmail.com> physique.kar...@gmail.com<mailto:physique.kar...@gmail.com>>> wrote:
> Thank you for your answer,
>

Re: [Wien] Calculation of Ueff

[karima Physique]

Thank you for your answer,

The two calculations converged but with more than 100 iteration (bad
convergence)
 But in the paper presented by G. K. H. Madsen and P. Novak, they used a
single point and a value of RKmax = 5,
Can I force the calculation to 1000 Point for example and RKmax = 8.

2017-03-27 8:16 GMT+02:00 Fecher, Gerhard <fec...@uni-mainz.de>:

> your calciulataion is not converged with respect to the number of k-points
> and/or plane waves, is it ?
>
> 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 karima
> Physique [physique.kar...@gmail.com]
> Gesendet: Montag, 27. März 2017 02:09
> An: wien@zeus.theochem.tuwien.ac.at
> Betreff: [Wien] Calculation of Ueff
>
> Dear Wien2k users,
>
>
> I used the method described by G. K. H. Madsen and P. Novak but I found
> two different values of Ueff when I changed the number of K-point and RKmax
>
> For K=1 Point and RKmax 5 i found Ueff=3.6 eV
> but For K=100 Points and RKmax 8.5 i found Ueff=5.4 eV
>
> Do I use one point only ? otherwise I want to know why I had this
> difference
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[Wien] Calculation of Ueff

[karima Physique]

Dear Wien2k users,


I used the method described by G. K. H. Madsen and P. Novak but I found two
different values of Ueff when I changed the number of K-point and RKmax

For K=1 Point and RKmax 5 i found Ueff=3.6 eV
but For K=100 Points and RKmax 8.5 i found Ueff=5.4 eV

Do I use one point only ? otherwise I want to know why I had this difference
___
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