Re: [Wien] EFG dependence on magnetic field

[Muhammad Sajjad]

Dear Fecher
Sorry I can not understand about which energy your are asking about. My
intention was to see how B effects on EFG.

By the way

Without B_ext
TOTAL ENERGY IN Ry =   -89574.89353469

 with B_ext
TOTAL ENERGY IN Ry =   -89574.89351208

On Wed, Sep 9, 2015 at 1:14 PM, Fecher, Gerhard  wrote:

> Did you check how much the energy is changed if you apply an external
> field of 8 T
> the Bohr magneton is approximately 58 x 10^-6 eV / T
>
> 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-boun...@zeus.theochem.tuwien.ac.at [
> wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [
> sajja...@gmail.com]
> Gesendet: Montag, 7. September 2015 09:55
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] EFG dependence on magnetic field
>
> Dear Gavin
> Bundle of thanks for such a helping reply. Are the case.inorb and
> case.indm files are ok now for B-ext applied at 32 degree angle with x-axis?
>
>
> == case.inorb =
>   3  2  0 nmod, natorb, ipr
> PRATT  1.0BROYD/PRATT, mixing
>   1 1 2   iatom nlorb, lorb
>
>   2 1 2   iatom nlorb, lorb
>
> 8. Bext 1. 0.62487 0. direction
> == == case.indm
> = -9. Emin cutoff energy 2 number of atoms for which
> density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1
>
>  2  1  2  dtto for 2nd atom, repeat NATOM times
>
> 0 0 r-index, (l,s)index ==
>
> On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo > wrote:
>
> Many thanks for your guidance. Actually my system has magnetic (2) and
> non-magnetic (3) species. As B_ext. means we are apply magnetic field on
> the whole system then why do we need to select natorb = 2 ?
>
> Bext is applied to the iatoms (i.e., in atomic spheres) that you specify
> in case.inorb.  The program searches for file case.vorbup, if it finds it,
> Bext energy is add to Vxc in atomic spheres and in interstitial region [
> http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf (section
> "4.1 LAPW0 package" on page 6)].
>
> Secondly could you please clarify to me about "adjusting the "direction of
> Bext in terms of lattice vectors" line in case.inorb. ". Any example please
> or guidance that how to make it.
>
> For example,
>
> y = x*tan(theta) = 1*tan(32 degrees) =  0.62487 [
> https://en.wikipedia.org/wiki/Trigonometry ]
>
> Consider a cubic lattice with the "direction of Bext in terms of lattice
> vectors" set to:
>
> 1 0.62487 0
>
> Calculation of the angle between vector (1,0,0) and vector (1,0.62487,0)
> with octave:
>
> username@computername:~/wiendata/case$ octave
> octave:1> a=[1 0 0]
> a =
>1   0   0
> octave:2> b=[1 0.62487 0]
> b =
>1.0   0.62487   0.0
> octave:3> angle_rad=acos(dot(a,b)/(norm(a)*norm(b)))
> angle_rad =  0.55851
> octave:4> angle_deg=angle_rad*180/pi
> angle_deg =  32.000
>
> This gives an angle of 32 degrees with respect to the (100) axis.
>
> Reference:
> http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925
>
> [cid:part1.02070908.02000808@crimson.ua.edu]
>
>
>
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>
>
>
> --
> Kind Regards
> Muhammad Sajjad
> Post Doctoral Fellow
> KAUST, KSA.
>
> ___
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>
>


-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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[Wien] Invitation for IWCCMP-2015

[Anurag Srivastava]

Dear Wien2k Users,



A very *Warm Greetings* from Advanced Materials Research Group of
Computational Nanoscience & Technology Lab, ABV-Indian Institute of
Information Technology & Management, Gwalior.

I am happy to inform you that after overwhelming response of IWCCMP-2013
and 2014, we are here with its 2015 version. We expect the participation of
*physicists*, *chemists*, *biologists*, *materials scientists*, *VLSI*,
*nanoelectronics*, *drug designer* etc. to "*3rd International
E-Workshop/Conference on Computational Condensed Matter Physics and
Materials Science*" *IWCCMP-2015* is being organised at ABV-IIITM, Gwalior
from 18-22 Oct. 2015. The theme of the IWCCMP is to introduce the
participant with the area of Computational Material Modeling through
tutorials and hands on sessions on various computational tools (Open Source
as well as Licensed) like *SIESTA, Quantum Espresso, ELK, WIEN2k, ATK-VNL,
CASTEP, VASP, XCRYSDEN* etc. and their applications. Sessions on
Computational Physics; Computational Chemistry and Computational Biology
have been planned specifically. Every year we focus on one or two tools for
hands on along with few introductory lectures on DFT and others basics.

This E-workshop is an effort to provide a platform for national as well as
international young researchers to interact with the experts of different
ab-initio tools and techniques. I am sure this workshop will positively
impact on the young researchers working in the area of Materials Analysis
for their variety of applications.

On behalf of the IWCCMP organising committee and my personal behalf, I
extend you a warm welcome to IWCCMP2015, with your recent research
contributions.  We will be having experts of WIEN2k, available during the
workshop and you may get chance to interact with them and clarify your
doubts.


*Deadlines:*

Submission of Extended Abstract:*15th September, 2015*

Acceptance notification: *20th September, 2015*


*Detailed information and paper submission is available at Event
**webpage http://
tiiciiitm.com/profanurag/iwccmp
*


Looking forward to your association with IWCCMP-2015.



Warm Regards.


*Anurag*
*Convener-IWCCMP-2015*

-- 

*Dr. Anurag Srivastava,*

Associate Professor सह प्राध्य़ापक

ABV-Indian Institute of Information Technology and Management,

अटल बिहारी वाजपयी भारतीय सूचना प्रौद्योगिकी एवं प्रबंधन संस्थान

Gwalior (M.P.) 474010 INDIA ग्वालियर (म.प्र.)४७४०१० भारत

Editor in Chief, American Scientific Publisher journal
*of Systems Analysis and Software Engineering*

Associate Editor, American Scientific Publisher journal *Quantum Matter*

Associate Editor,* IJEEE*

Member Editorial Board, *IJAP*

Coordinator, *Technology Innovation and Incubation Center*, ABV-IIITM,
Gwalior

Tel:+91-751-2449826 (Tel/Fax) / 2449615 (Secretary) /2449734 (Research Lab)

Email: anur...@iiitm.ac.in | profanu...@gmail.com

Web:

http://tiiciiitm.com/profanurag/

http://www.aspbs.com/jsase/ | http://www.aspbs.com/qm/


http://scholar.google.co.in/citations?user=ZlScsqMJ=en

https://www.researchgate.net/profile/Anurag_Srivastava5
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[Wien] need your help please

[sikander Azam]

Dear user
I am doing calculations on silicon dioxide, but When I make the supercell,
and replace Oxygen by Nitrogen. This give me metalic nature,
 Please help me in this regards
Regards
sikander
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Re: [Wien] berryPI

[nilofar hadaeghi]

Dear Sheikh Jamil Ahmed
 I also think that the point of the PhysRevLett.97.267602 is exactly
what you referred. Of course previously in Phys. Rev. B *85*, 104109,
three candidate ground state had been identified but in PhysRevLett.97.267602,
I4/mcm space group has been mentioned as the ground state, and I think Dr.
Gerhard's purpose was making this point clear that calculating the
polarization using I4/mcm space group is meaningless!

On Wed, Sep 9, 2015 at 3:32 PM, nilofar hadaeghi 
wrote:

> Dear Fecher, Gerhard
>  your recommended papers have been carefully studied.
> I understood that in this compound, different structural phases whether
> for the unstrained or strained states can be occurred among which just
> the ones whose space groups are not centrosymmetric would be meaningful to
> be used in calculating the polarization. For instance in the strained
> state, it has been allowed to calculate the polarization for the space
> group P4mm. and not I4/mcm The relation between the  oxygen octahedra
> tilting and the low energy symmetry is still unknown.
> Thank you for your attention.
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
> .
>
> On Wed, Sep 9, 2015 at 2:52 PM, nilofar hadaeghi 
> wrote:
>
>> Dear Pleg Rubel and Sheikh Jamil Ahmed
>>  I really appreciate your attention and guidance. I was really
>> confused and you helped me a lot.
>> Best regards,
>> N.Hadaeghi
>>
>>
>> On Wed, Sep 9, 2015 at 2:24 AM, Fecher, Gerhard 
>> wrote:
>>
>>> If you check Figure 2 of PhysRevLett.109.267602, you will find that
>>> there is NO polarization in I4/mcm !
>>> and in the  PhysRevLett.97.267602 you find "... the crystallographic
>>> symmetry  becomes P4/mm", now compare this to the Fig.2 of the first
>>> reference, what do you see ?
>>>
>>>
>>> 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-boun...@zeus.theochem.tuwien.ac.at [
>>> wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Sheikh Jamil
>>> Ahmed [sahm...@lakeheadu.ca]
>>> Gesendet: Dienstag, 8. September 2015 23:06
>>> An: A Mailing list for WIEN2k users
>>> Betreff: Re: [Wien] berryPI
>>>
>>> I would like to add that EuTiO3 seems to be a multiferroic compound with
>>> ground state being antiferromagnetic- paraelectric system (I4/mcm). Then,
>>> under some compressive or tensile epitaxial strain, several types of
>>> transition is possible (For example, antiferromagnetic- ferroelectric or
>>> ferromagnetic- ferroelectric) depending on the magnitude and type of
>>> strain. The following articles address this issue very well.
>>> http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.109.267602
>>>
>>> http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.97.267602
>>>
>>>
>>> Hope that helps.
>>>
>>> Sheikh
>>>
>>> --
>>> Sheikh Jamil Ahmed
>>> PhD Student
>>> Department of Material Science and Engineering
>>> McMaster University
>>> 1280 Main Street West
>>> Hamilton, Ontario, Canada L8S 4L7
>>>
>>>
>>> On Tue, Sep 8, 2015 at 3:07 PM, Oleg Rubel > oru...@lakeheadu.ca>> wrote:
>>> To address your questions...
>>>
>>> > I4/mcm is centrosymmetric. I studied the tutorial related to GaN and
>>> it helped me very much. So I conclude to calculate the difference in
>>> polarization, two structures that at least one of them should not be
>>> centrosymmetric are needed, Is it correct?
>>>
>>> That’s correct. When the structure file contains the inversion symmetry,
>>> Wien2k switches from complex to real version for wave functions. Then there
>>> is no phase information to be processed.
>>>
>>> > Would you please guide me whether it is allowed to calculate the
>>> difference in polarization between a strained and unstrained state of a
>>> system by implementing the berryPI on each of them separately and then
>>> subtract them ?! if it going to, what does the derived polarization
>>> describe?! Piezoelectricity(since it is the difference in polarization
>>> caused by strain) or spontaneous polarization?
>>>
>>> You are heading towards piezoelectric coefficients. There are some
>>> technicalities, such as clamped vs relaxed ion approximation, proper vs
>>> improper. Here is a good reference:
>>> http://arxiv.org/pdf/cond-mat/9903137.pdf
>>> I do not see any barriers from BerryPI perspective.
>>>
>>>
>>> Best regards
>>> Oleg
>>>
>>> ___
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>>> Wien@zeus.theochem.tuwien.ac.at
>>> 

Re: [Wien] need your help please

[sikander Azam]

Resp. Prof. Víctor Luaña
Thanks sir for your reply, but sir experimentally silcon dioxide has 8.0 eV
band gap, but when I doped Nitrogen at Oxygen site then I get metallic
nature. This is the confusion.
Regards
sikander

On Thu, Sep 10, 2015 at 3:24 AM, Víctor Luaña <
vic...@fluor.quimica.uniovi.es> wrote:

> On Thu, Sep 10, 2015 at 03:07:41AM -0700, sikander Azam wrote:
> > Dear user
> > I am doing calculations on silicon dioxide, but When I make the
> supercell,
> > and replace Oxygen by Nitrogen. This give me metalic nature,
> >  Please help me in this regards
>
> Sikander,
>
> Silicon nitride, Si3N4, exists in nature as a ceramic and very hard
> material. The description in your e-mail does not corresponds to this
> compound. Try to revise your ideas on chemistry. The cif of Si3N4 can
> be found in the "Crystallography Open Database"
>
> 
>
> Regards,
>  Dr. Víctor Luaña
> --
>  .  ."In science a person can be convinced by a good argument.
> / `' \   That is almost impossible in politics or religion"
>/(o)(o)\  (Adapted from Carl Sagan)
>   /`. \/ .'\  "Lo mediocre es peor que lo bueno, pero también es peor
>  /   '`'`   \ que lo malo, porque la mediocridad no es un grado, es una
>  |  \'`'`/  | actitud" -- Jorge Wasenberg, 2015
>  |  |'`'`|  | (Mediocre is worse than good, but it is also worse than
>   \/`'`'`'\/  bad, because mediocrity is not a grade, it is an attitude)
> ===(((==)))==+=
> ! Dr.Víctor Luaña, in silico chemist & prof. !"I have two kinds of
> problems,
> ! Departamento de Química Física y Analítica ! the urgent and the
> important.
> ! Universidad de Oviedo, 33006-Oviedo, Spain ! The urgent are not
> important,
> ! e-mail:   vic...@fluor.quimica.uniovi.es   ! and the important are never
> ! phone: +34-985-103491  fax: +34-985-103125 ! urgent.
> ++(Dwight D.
> Eisenhower)
>  GroupPage : http://azufre.quimica.uniovi.es/
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Re: [Wien] need your help please

[Víctor Luaña Cabal]

On Thu, Sep 10, 2015 at 03:48:01AM -0700, sikander Azam wrote:
> Resp. Prof. Víctor Luaña
> Thanks sir for your reply, but sir experimentally silcon dioxide has 8.0 eV
> band gap, but when I doped Nitrogen at Oxygen site then I get metallic
> nature. This is the confusion.

Sikander,

Then you are trying to simulate a N:SiO2 system.

You must explore the concentration of the N impurity in your SiO2 host
and how to model the charge compensation of replacing the original O(-2)
center by a N(-3) one. SiO2 is basically an ionic system, after all. No
doping at small concentrations will transform that.

Good luck,
  Víctor
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Re: [Wien] Si under strain

[Muhammad Sajjad]

Here is the structure file script.


Title
F   LATTICE,NONEQUIV.ATOMS:  2 216_F-43m
MODE OF CALC=RELA unit=ang
 10.263031 10.263031 10.263031 90.00 90.00 90.00
ATOM   1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 2
Si NPT=  781  R0=0.0001 RMT= 2.21Z: 14.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   2: X=0.2500 Y=0.2500 Z=0.2500
  MULT= 1  ISPLIT= 2
Si NPT=  781  R0=0.0001 RMT= 2.21Z: 14.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  24  NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   1
 1 0 0 0.
 0 0-1 0.
 0-1 0 0.
   2
 0 1 0 0.
-1 0 0 0.
 0 0-1 0.
   3
 0 0 1 0.
-1 0 0 0.
 0-1 0 0.
   4
 0 1 0 0.
 0 0-1 0.
-1 0 0 0.
   5
 0 0 1 0.
 0-1 0 0.
-1 0 0 0.
   6
 0-1 0 0.
 1 0 0 0.
 0 0-1 0.
   7
 0 0-1 0.
 1 0 0 0.
 0-1 0 0.
   8
-1 0 0 0.
 0 1 0 0.
 0 0-1 0.
   9
-1 0 0 0.
 0 0 1 0.
 0-1 0 0.
  10
 0-1 0 0.
 0 0-1 0.
 1 0 0 0.
  11
 0 0-1 0.
 0-1 0 0.
 1 0 0 0.
  12
 0 0 1 0.
 0 1 0 0.
 1 0 0 0.
  13
 0 1 0 0.
 0 0 1 0.
 1 0 0 0.
  14
-1 0 0 0.
 0 0-1 0.
 0 1 0 0.
  15
-1 0 0 0.
 0-1 0 0.
 0 0 1 0.
  16
 0 0 1 0.
 1 0 0 0.
 0 1 0 0.
  17
 0 1 0 0.
 1 0 0 0.
 0 0 1 0.
  18
 0 0-1 0.
 0 1 0 0.
-1 0 0 0.
  19
 0-1 0 0.
 0 0 1 0.
-1 0 0 0.
  20
 0 0-1 0.
-1 0 0 0.
 0 1 0 0.
  21
 0-1 0 0.
-1 0 0 0.
 0 0 1 0.
  22
 1 0 0 0.
 0 0 1 0.
 0 1 0 0.
  23
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
  24


On Wed, Sep 9, 2015 at 10:52 PM, Gavin Abo  wrote:

> Did you send the wrong scfmbj.struct?  At least for me, "x nn" of WIEN2k
> 14.2 gives WARNINGS that the struct file is not okay.
>
> username@computername:~/wiendata/scfmbj$ ls
> scfmbj.struct
> username@computername:~/wiendata/scfmbj$ x nn
>  specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax
> (about
>   1.d-5, 20)]
> 2
>  DSTMAX:   20.0
>  iix,iiy,iiz   4   4   5   41.052124000
>41.05212400051.315155000
>
> ATOM  1  Si ATOM  2  Si
>  RMT(  1)=2.21000 AND RMT(  2)=2.21000
>  SUMS TO 4.42000  LT.  NN-DIST= 4.44402
>
> ATOM  2  Si ATOM  1  Si
>  RMT(  2)=2.21000 AND RMT(  1)=2.21000
>  SUMS TO 4.42000  LT.  NN-DIST= 4.44402
>  WARNING: Mult not equal. PLEASE CHECK outputnn-file
>  WARNING: Mult not equal. PLEASE CHECK outputnn-file
>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>
>   NN created a new scfmbj.struct_nn file
> NN created a new CASE.STRUCT_NN FILE
> 0.0u 0.0s 0:01.35 0.0% 0+0k 0+32io 0pf+0w
>
>
> On 9/9/2015 8:48 AM, Muhammad Sajjad wrote:
>
> Dear user
> I computed Si BS for the structure (scfmbj.struct) attached herewith. When
> I apply strain (a+a*0.01, b, c-c*0.01) then symmetry changes (space group
> 1_P1). WIth this group calculations does not run every times QTLB error
> appears and I have done my best to apply each solution for it.
> Secondly I got structure from wien2k examples. That works fine but when
> strain is applied then it behaves as a metal. Though this work has been
> done many times but I can not find my solution. I found VASP study but not
> wien2k study.
> In VASP POSCAR is
> cubic diamond
>5.50
>  0.0.49694327921323430.4969432792132343
>  0.49694327921323430.0.4969432792132343
>  0.49694327921323430.49694327921323430.
>Si
>  2
> Direct
>   0.8750  0.8750  0.8750
>   0.1250  0.1250  0.1250
>
> I changed this POSCAR to cif and used for wien2k (structure is attached
> TEST.struct) , then BS is correct, but after application of strain (1%)
> again it becomes metal.
> I do not know how to apply strain in POSCAR.
> Could you please guide me?
>
> Kind Regards
> Muhammad Sajjad
> Post Doctoral Fellow
> KAUST, KSA.
>
>
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Re: [Wien] Si under strain

[Fecher, Gerhard]

Then
https://www.webelements.com/silicon/crystal_structure.html
is wrong !

Before you start calculations you should know the crystal structure very well 
and you should know about symmetry and space groups.

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-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad 
[sajja...@gmail.com]
Gesendet: Donnerstag, 10. September 2015 14:51
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Si under strain

It is 216_F-43m

On Thu, Sep 10, 2015 at 1:51 PM, Muhammad Sajjad 
> wrote:
Here is the structure file script.


Title
F   LATTICE,NONEQUIV.ATOMS:  2 216_F-43m
MODE OF CALC=RELA unit=ang
 10.263031 10.263031 10.263031 90.00 90.00 90.00
ATOM   1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 2
Si NPT=  781  R0=0.0001 RMT= 2.21Z: 14.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   2: X=0.2500 Y=0.2500 Z=0.2500
  MULT= 1  ISPLIT= 2
Si NPT=  781  R0=0.0001 RMT= 2.21Z: 14.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  24  NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   1
 1 0 0 0.
 0 0-1 0.
 0-1 0 0.
   2
 0 1 0 0.
-1 0 0 0.
 0 0-1 0.
   3
 0 0 1 0.
-1 0 0 0.
 0-1 0 0.
   4
 0 1 0 0.
 0 0-1 0.
-1 0 0 0.
   5
 0 0 1 0.
 0-1 0 0.
-1 0 0 0.
   6
 0-1 0 0.
 1 0 0 0.
 0 0-1 0.
   7
 0 0-1 0.
 1 0 0 0.
 0-1 0 0.
   8
-1 0 0 0.
 0 1 0 0.
 0 0-1 0.
   9
-1 0 0 0.
 0 0 1 0.
 0-1 0 0.
  10
 0-1 0 0.
 0 0-1 0.
 1 0 0 0.
  11
 0 0-1 0.
 0-1 0 0.
 1 0 0 0.
  12
 0 0 1 0.
 0 1 0 0.
 1 0 0 0.
  13
 0 1 0 0.
 0 0 1 0.
 1 0 0 0.
  14
-1 0 0 0.
 0 0-1 0.
 0 1 0 0.
  15
-1 0 0 0.
 0-1 0 0.
 0 0 1 0.
  16
 0 0 1 0.
 1 0 0 0.
 0 1 0 0.
  17
 0 1 0 0.
 1 0 0 0.
 0 0 1 0.
  18
 0 0-1 0.
 0 1 0 0.
-1 0 0 0.
  19
 0-1 0 0.
 0 0 1 0.
-1 0 0 0.
  20
 0 0-1 0.
-1 0 0 0.
 0 1 0 0.
  21
 0-1 0 0.
-1 0 0 0.
 0 0 1 0.
  22
 1 0 0 0.
 0 0 1 0.
 0 1 0 0.
  23
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
  24


On Wed, Sep 9, 2015 at 10:52 PM, Gavin Abo 
> wrote:
Did you send the wrong scfmbj.struct?  At least for me, "x nn" of WIEN2k 14.2 
gives WARNINGS that the struct file is not okay.

username@computername:~/wiendata/scfmbj$ ls
scfmbj.struct
username@computername:~/wiendata/scfmbj$ x nn
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about
  1.d-5, 20)]
2
 DSTMAX:   20.0
 iix,iiy,iiz   4   4   5   41.052124000
   41.05212400051.315155000

ATOM  1  Si ATOM  2  Si
 RMT(  1)=2.21000 AND RMT(  2)=2.21000
 SUMS TO 4.42000  LT.  NN-DIST= 4.44402

ATOM  2  Si ATOM  1  Si
 RMT(  2)=2.21000 AND RMT(  1)=2.21000
 SUMS TO 4.42000  LT.  NN-DIST= 4.44402
 WARNING: Mult not equal. PLEASE CHECK outputnn-file
 WARNING: Mult not equal. PLEASE CHECK outputnn-file
 WARNING: ityp not equal. PLEASE CHECK outputnn-file

  NN created a new scfmbj.struct_nn file
NN created a new CASE.STRUCT_NN FILE
0.0u 0.0s 0:01.35 0.0% 0+0k 0+32io 0pf+0w


On 9/9/2015 8:48 AM, Muhammad Sajjad wrote:
Dear user
I computed Si BS for the structure (scfmbj.struct) attached herewith. When I 
apply strain (a+a*0.01, b, c-c*0.01) then symmetry changes (space group 1_P1). 
WIth this group calculations does not run every times QTLB error appears and I 
have done my best to apply each solution for it.
Secondly I got structure from wien2k examples. That works fine but when strain 
is applied then it behaves as a metal. Though this work has been done many 
times but I can not find my solution. I found 

Re: [Wien] Si under strain

[Muhammad Sajjad]

Actually I downloaded structure from COD base. So you are write its space
group is fd3m and structure is Title

F   LATTICE,NONEQUIV.ATOMS:  1 227_Fd-3m
MODE OF CALC=RELA unit=ang
 10.263031 10.263031 10.263031 90.00 90.00 90.00
ATOM  -1: X=0. Y=0. Z=0.
  MULT= 4  ISPLIT= 8
ATOM  -1:X= 0. Y=0.2500 Z=0.2500
ATOM  -1:X= 0.2500 Y=0.2500 Z=0.
ATOM  -1:X= 0.2500 Y=0. Z=0.2500
Si NPT=  781  R0=0.0001 RMT=1.8000   Z: 14.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
   0  NUMBER OF SYMMETRY OPERATIONS .

But strain application ((a =5.49 , b= 5.43 , c = 5.38)) does not allow
fd-3m, definitely symmetry changed. If is make it primitive, it will be ok
or not?

On Thu, Sep 10, 2015 at 4:24 PM, Fecher, Gerhard 
wrote:

> Then
> https://www.webelements.com/silicon/crystal_structure.html
> is wrong !
>
> Before you start calculations you should know the crystal structure very
> well and you should know about symmetry and space groups.
>
> 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-boun...@zeus.theochem.tuwien.ac.at [
> wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [
> sajja...@gmail.com]
> Gesendet: Donnerstag, 10. September 2015 14:51
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] Si under strain
>
> It is 216_F-43m
>
> On Thu, Sep 10, 2015 at 1:51 PM, Muhammad Sajjad  > wrote:
> Here is the structure file script.
>
>
> Title
> F   LATTICE,NONEQUIV.ATOMS:  2 216_F-43m
> MODE OF CALC=RELA unit=ang
>  10.263031 10.263031 10.263031 90.00 90.00 90.00
> ATOM   1: X=0. Y=0. Z=0.
>   MULT= 1  ISPLIT= 2
> Si NPT=  781  R0=0.0001 RMT= 2.21Z: 14.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM   2: X=0.2500 Y=0.2500 Z=0.2500
>   MULT= 1  ISPLIT= 2
> Si NPT=  781  R0=0.0001 RMT= 2.21Z: 14.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
>   24  NUMBER OF SYMMETRY OPERATIONS
>  1 0 0 0.
>  0-1 0 0.
>  0 0-1 0.
>1
>  1 0 0 0.
>  0 0-1 0.
>  0-1 0 0.
>2
>  0 1 0 0.
> -1 0 0 0.
>  0 0-1 0.
>3
>  0 0 1 0.
> -1 0 0 0.
>  0-1 0 0.
>4
>  0 1 0 0.
>  0 0-1 0.
> -1 0 0 0.
>5
>  0 0 1 0.
>  0-1 0 0.
> -1 0 0 0.
>6
>  0-1 0 0.
>  1 0 0 0.
>  0 0-1 0.
>7
>  0 0-1 0.
>  1 0 0 0.
>  0-1 0 0.
>8
> -1 0 0 0.
>  0 1 0 0.
>  0 0-1 0.
>9
> -1 0 0 0.
>  0 0 1 0.
>  0-1 0 0.
>   10
>  0-1 0 0.
>  0 0-1 0.
>  1 0 0 0.
>   11
>  0 0-1 0.
>  0-1 0 0.
>  1 0 0 0.
>   12
>  0 0 1 0.
>  0 1 0 0.
>  1 0 0 0.
>   13
>  0 1 0 0.
>  0 0 1 0.
>  1 0 0 0.
>   14
> -1 0 0 0.
>  0 0-1 0.
>  0 1 0 0.
>   15
> -1 0 0 0.
>  0-1 0 0.
>  0 0 1 0.
>   16
>  0 0 1 0.
>  1 0 0 0.
>  0 1 0 0.
>   17
>  0 1 0 0.
>  1 0 0 0.
>  0 0 1 0.
>   18
>  0 0-1 0.
>  0 1 0 0.
> -1 0 0 0.
>   19
>  0-1 0 0.
>  0 0 1 0.
> -1 0 0 0.
>   20
>  0 0-1 0.
> -1 0 0 0.
>  0 1 0 0.
>   21
>  0-1 0 0.
> -1 0 0 0.
>  0 0 1 0.
>   22
>  1 0 0 0.
>  0 0 1 0.
>  0 1 0 0.
>   23
>  1 0 0 0.
>  0 1 0 0.
>  0 0 1 0.
>   24
>
>
> On Wed, Sep 9, 2015 at 10:52 PM, Gavin Abo > wrote:
> Did you send the wrong scfmbj.struct?  At least for me, "x nn" of WIEN2k
> 14.2 gives WARNINGS that the struct file is not okay.
>
> username@computername:~/wiendata/scfmbj$ ls
> scfmbj.struct
> username@computername:~/wiendata/scfmbj$ x nn
>  specify nn-bondlength factor: 

Re: [Wien] need your help please

[Víctor Luaña Cabal]

On Thu, Sep 10, 2015 at 03:07:41AM -0700, sikander Azam wrote:
> Dear user
> I am doing calculations on silicon dioxide, but When I make the supercell,
> and replace Oxygen by Nitrogen. This give me metalic nature,
>  Please help me in this regards

Sikander,

Silicon nitride, Si3N4, exists in nature as a ceramic and very hard
material. The description in your e-mail does not corresponds to this
compound. Try to revise your ideas on chemistry. The cif of Si3N4 can
be found in the "Crystallography Open Database"



Regards,
 Dr. Víctor Luaña
--
 .  ."In science a person can be convinced by a good argument.
/ `' \   That is almost impossible in politics or religion"
   /(o)(o)\  (Adapted from Carl Sagan)
  /`. \/ .'\  "Lo mediocre es peor que lo bueno, pero también es peor
 /   '`'`   \ que lo malo, porque la mediocridad no es un grado, es una
 |  \'`'`/  | actitud" -- Jorge Wasenberg, 2015
 |  |'`'`|  | (Mediocre is worse than good, but it is also worse than
  \/`'`'`'\/  bad, because mediocrity is not a grade, it is an attitude)
===(((==)))==+=
! Dr.Víctor Luaña, in silico chemist & prof. !"I have two kinds of problems,
! Departamento de Química Física y Analítica ! the urgent and the important.
! Universidad de Oviedo, 33006-Oviedo, Spain ! The urgent are not important,
! e-mail:   vic...@fluor.quimica.uniovi.es   ! and the important are never
! phone: +34-985-103491  fax: +34-985-103125 ! urgent.
++(Dwight D. Eisenhower)
 GroupPage : http://azufre.quimica.uniovi.es/ 
___
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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

Re: [Wien] Serial installation of WIENNCM package

[Lyudmila Dobysheva]

09.09.2015 17:14, Bramhachari Khamari wrote:

SRC_dstart/compile.msg:ifort: error #10236: File not found:  'cputim.o'
SRC_dstart/compile.msg:make: *** [dstart] Error 1.



I took the
'cputim.o' file from wien2k directory (SRC_dstart) and put into
SRC_dstart of WIENNCM. After recompiling I got the following message in
compile.msg file
module.o: In function `param._':

...

make: *** [dstart] Error 1


I cannot understand the diagnostic, but I'd take initial cputime.c,
not compiled cputim.o

Best wishes
  Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 432045(office), 722529(Fax)
E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office)
lyuk...@gmail.com (home)
Skype:  lyuka17 (home), lyuka18 (office)
http://ftiudm.ru/content/view/25/103/lang,english/
--
___
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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

Re: [Wien] Si under strain

[Fecher, Gerhard]

what is the space group of the diamond structure ?

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-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad 
[sajja...@gmail.com]
Gesendet: Donnerstag, 10. September 2015 12:51
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Si under strain

Here is the structure file script.


Title
F   LATTICE,NONEQUIV.ATOMS:  2 216_F-43m
MODE OF CALC=RELA unit=ang
 10.263031 10.263031 10.263031 90.00 90.00 90.00
ATOM   1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 2
Si NPT=  781  R0=0.0001 RMT= 2.21Z: 14.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   2: X=0.2500 Y=0.2500 Z=0.2500
  MULT= 1  ISPLIT= 2
Si NPT=  781  R0=0.0001 RMT= 2.21Z: 14.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  24  NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   1
 1 0 0 0.
 0 0-1 0.
 0-1 0 0.
   2
 0 1 0 0.
-1 0 0 0.
 0 0-1 0.
   3
 0 0 1 0.
-1 0 0 0.
 0-1 0 0.
   4
 0 1 0 0.
 0 0-1 0.
-1 0 0 0.
   5
 0 0 1 0.
 0-1 0 0.
-1 0 0 0.
   6
 0-1 0 0.
 1 0 0 0.
 0 0-1 0.
   7
 0 0-1 0.
 1 0 0 0.
 0-1 0 0.
   8
-1 0 0 0.
 0 1 0 0.
 0 0-1 0.
   9
-1 0 0 0.
 0 0 1 0.
 0-1 0 0.
  10
 0-1 0 0.
 0 0-1 0.
 1 0 0 0.
  11
 0 0-1 0.
 0-1 0 0.
 1 0 0 0.
  12
 0 0 1 0.
 0 1 0 0.
 1 0 0 0.
  13
 0 1 0 0.
 0 0 1 0.
 1 0 0 0.
  14
-1 0 0 0.
 0 0-1 0.
 0 1 0 0.
  15
-1 0 0 0.
 0-1 0 0.
 0 0 1 0.
  16
 0 0 1 0.
 1 0 0 0.
 0 1 0 0.
  17
 0 1 0 0.
 1 0 0 0.
 0 0 1 0.
  18
 0 0-1 0.
 0 1 0 0.
-1 0 0 0.
  19
 0-1 0 0.
 0 0 1 0.
-1 0 0 0.
  20
 0 0-1 0.
-1 0 0 0.
 0 1 0 0.
  21
 0-1 0 0.
-1 0 0 0.
 0 0 1 0.
  22
 1 0 0 0.
 0 0 1 0.
 0 1 0 0.
  23
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
  24


On Wed, Sep 9, 2015 at 10:52 PM, Gavin Abo 
> wrote:
Did you send the wrong scfmbj.struct?  At least for me, "x nn" of WIEN2k 14.2 
gives WARNINGS that the struct file is not okay.

username@computername:~/wiendata/scfmbj$ ls
scfmbj.struct
username@computername:~/wiendata/scfmbj$ x nn
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about
  1.d-5, 20)]
2
 DSTMAX:   20.0
 iix,iiy,iiz   4   4   5   41.052124000
   41.05212400051.315155000

ATOM  1  Si ATOM  2  Si
 RMT(  1)=2.21000 AND RMT(  2)=2.21000
 SUMS TO 4.42000  LT.  NN-DIST= 4.44402

ATOM  2  Si ATOM  1  Si
 RMT(  2)=2.21000 AND RMT(  1)=2.21000
 SUMS TO 4.42000  LT.  NN-DIST= 4.44402
 WARNING: Mult not equal. PLEASE CHECK outputnn-file
 WARNING: Mult not equal. PLEASE CHECK outputnn-file
 WARNING: ityp not equal. PLEASE CHECK outputnn-file

  NN created a new scfmbj.struct_nn file
NN created a new CASE.STRUCT_NN FILE
0.0u 0.0s 0:01.35 0.0% 0+0k 0+32io 0pf+0w


On 9/9/2015 8:48 AM, Muhammad Sajjad wrote:
Dear user
I computed Si BS for the structure (scfmbj.struct) attached herewith. When I 
apply strain (a+a*0.01, b, c-c*0.01) then symmetry changes (space group 1_P1). 
WIth this group calculations does not run every times QTLB error appears and I 
have done my best to apply each solution for it.
Secondly I got structure from wien2k examples. That works fine but when strain 
is applied then it behaves as a metal. Though this work has been done many 
times but I can not find my solution. I found VASP study but not wien2k study.
In VASP POSCAR is
cubic diamond
   5.50
 0.0.49694327921323430.4969432792132343
 0.49694327921323430.0.4969432792132343
 0.49694327921323430.4969432792132343

Re: [Wien] EFG dependence on magnetic field

[Fecher, Gerhard]

As Gavin told you, one does not add a magnetic field but a magnetic energy to 
the up and down parts of the potential.
I just wanted to know whether you thought about the added energy in comparison 
to the magnetic energy of your system.
For example, in Fe you have a "magnetic energy" in the ordre of 1 Ry and I 
guess the energy added by a field of 8 T will not change the result of a 
calculation.

Note that the symmetry reduction by the magnetic field is not accounted for 
when you do not use an SO calculation.

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-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad 
[sajja...@gmail.com]
Gesendet: Donnerstag, 10. September 2015 09:34
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] EFG dependence on magnetic field

Dear Fecher
Sorry I can not understand about which energy your are asking about. My 
intention was to see how B effects on EFG.

By the way

Without B_ext
TOTAL ENERGY IN Ry =   -89574.89353469

 with B_ext
TOTAL ENERGY IN Ry =   -89574.89351208

On Wed, Sep 9, 2015 at 1:14 PM, Fecher, Gerhard 
> wrote:
Did you check how much the energy is changed if you apply an external field of 
8 T
the Bohr magneton is approximately 58 x 10^-6 eV / T

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-boun...@zeus.theochem.tuwien.ac.at
 
[wien-boun...@zeus.theochem.tuwien.ac.at]
 im Auftrag von Muhammad Sajjad [sajja...@gmail.com]
Gesendet: Montag, 7. September 2015 09:55
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] EFG dependence on magnetic field

Dear Gavin
Bundle of thanks for such a helping reply. Are the case.inorb and case.indm 
files are ok now for B-ext applied at 32 degree angle with x-axis?


== case.inorb =
  3  2  0 nmod, natorb, ipr
PRATT  1.0BROYD/PRATT, mixing
  1 1 2   iatom nlorb, lorb

  2 1 2   iatom nlorb, lorb

8. Bext 1. 0.62487 0. direction == 
== case.indm = -9. Emin cutoff energy 2 
number of atoms for which density matrix is calculated 1 1 2 index of 1st atom, 
number of L's, L1

 2  1  2  dtto for 2nd atom, repeat NATOM times

0 0 r-index, (l,s)index ==

On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo 
>>
 wrote:

Many thanks for your guidance. Actually my system has magnetic (2) and 
non-magnetic (3) species. As B_ext. means we are apply magnetic field on the 
whole system then why do we need to select natorb = 2 ?

Bext is applied to the iatoms (i.e., in atomic spheres) that you specify in 
case.inorb.  The program searches for file case.vorbup, if it finds it, Bext 
energy is add to Vxc in atomic spheres and in interstitial region [ 
http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf (section "4.1 
LAPW0 package" on page 6)].

Secondly could you please clarify to me about "adjusting the "direction of Bext 
in terms of lattice vectors" line in case.inorb. ". Any example please or 
guidance that how to make it.

For example,

y = x*tan(theta) = 1*tan(32 degrees) =  0.62487 [ 
https://en.wikipedia.org/wiki/Trigonometry ]

Consider a cubic lattice with the "direction of Bext in terms of lattice 
vectors" set to:

1 0.62487 0

Calculation of the angle between vector (1,0,0) and vector (1,0.62487,0) with 
octave:

username@computername:~/wiendata/case$ octave
octave:1> a=[1 0 0]
a =
   1   0   0
octave:2> b=[1 0.62487 0]
b =
   1.0   0.62487   0.0
octave:3> angle_rad=acos(dot(a,b)/(norm(a)*norm(b)))
angle_rad =  0.55851
octave:4> angle_deg=angle_rad*180/pi
angle_deg =  32.000

This gives an angle of 32 degrees with respect to the (100) axis.

Reference: http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925

Re: [Wien] Si under strain

[Muhammad Sajjad]

It is 216_F-43m

On Thu, Sep 10, 2015 at 1:51 PM, Muhammad Sajjad  wrote:

> Here is the structure file script.
>
>
> Title
> F   LATTICE,NONEQUIV.ATOMS:  2 216_F-43m
> MODE OF CALC=RELA unit=ang
>  10.263031 10.263031 10.263031 90.00 90.00 90.00
> ATOM   1: X=0. Y=0. Z=0.
>   MULT= 1  ISPLIT= 2
> Si NPT=  781  R0=0.0001 RMT= 2.21Z: 14.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM   2: X=0.2500 Y=0.2500 Z=0.2500
>   MULT= 1  ISPLIT= 2
> Si NPT=  781  R0=0.0001 RMT= 2.21Z: 14.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
>   24  NUMBER OF SYMMETRY OPERATIONS
>  1 0 0 0.
>  0-1 0 0.
>  0 0-1 0.
>1
>  1 0 0 0.
>  0 0-1 0.
>  0-1 0 0.
>2
>  0 1 0 0.
> -1 0 0 0.
>  0 0-1 0.
>3
>  0 0 1 0.
> -1 0 0 0.
>  0-1 0 0.
>4
>  0 1 0 0.
>  0 0-1 0.
> -1 0 0 0.
>5
>  0 0 1 0.
>  0-1 0 0.
> -1 0 0 0.
>6
>  0-1 0 0.
>  1 0 0 0.
>  0 0-1 0.
>7
>  0 0-1 0.
>  1 0 0 0.
>  0-1 0 0.
>8
> -1 0 0 0.
>  0 1 0 0.
>  0 0-1 0.
>9
> -1 0 0 0.
>  0 0 1 0.
>  0-1 0 0.
>   10
>  0-1 0 0.
>  0 0-1 0.
>  1 0 0 0.
>   11
>  0 0-1 0.
>  0-1 0 0.
>  1 0 0 0.
>   12
>  0 0 1 0.
>  0 1 0 0.
>  1 0 0 0.
>   13
>  0 1 0 0.
>  0 0 1 0.
>  1 0 0 0.
>   14
> -1 0 0 0.
>  0 0-1 0.
>  0 1 0 0.
>   15
> -1 0 0 0.
>  0-1 0 0.
>  0 0 1 0.
>   16
>  0 0 1 0.
>  1 0 0 0.
>  0 1 0 0.
>   17
>  0 1 0 0.
>  1 0 0 0.
>  0 0 1 0.
>   18
>  0 0-1 0.
>  0 1 0 0.
> -1 0 0 0.
>   19
>  0-1 0 0.
>  0 0 1 0.
> -1 0 0 0.
>   20
>  0 0-1 0.
> -1 0 0 0.
>  0 1 0 0.
>   21
>  0-1 0 0.
> -1 0 0 0.
>  0 0 1 0.
>   22
>  1 0 0 0.
>  0 0 1 0.
>  0 1 0 0.
>   23
>  1 0 0 0.
>  0 1 0 0.
>  0 0 1 0.
>   24
>
>
> On Wed, Sep 9, 2015 at 10:52 PM, Gavin Abo  wrote:
>
>> Did you send the wrong scfmbj.struct?  At least for me, "x nn" of WIEN2k
>> 14.2 gives WARNINGS that the struct file is not okay.
>>
>> username@computername:~/wiendata/scfmbj$ ls
>> scfmbj.struct
>> username@computername:~/wiendata/scfmbj$ x nn
>>  specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax
>> (about
>>   1.d-5, 20)]
>> 2
>>  DSTMAX:   20.0
>>  iix,iiy,iiz   4   4   5   41.052124000
>>41.05212400051.315155000
>>
>> ATOM  1  Si ATOM  2  Si
>>  RMT(  1)=2.21000 AND RMT(  2)=2.21000
>>  SUMS TO 4.42000  LT.  NN-DIST= 4.44402
>>
>> ATOM  2  Si ATOM  1  Si
>>  RMT(  2)=2.21000 AND RMT(  1)=2.21000
>>  SUMS TO 4.42000  LT.  NN-DIST= 4.44402
>>  WARNING: Mult not equal. PLEASE CHECK outputnn-file
>>  WARNING: Mult not equal. PLEASE CHECK outputnn-file
>>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>>
>>   NN created a new scfmbj.struct_nn file
>> NN created a new CASE.STRUCT_NN FILE
>> 0.0u 0.0s 0:01.35 0.0% 0+0k 0+32io 0pf+0w
>>
>>
>> On 9/9/2015 8:48 AM, Muhammad Sajjad wrote:
>>
>> Dear user
>> I computed Si BS for the structure (scfmbj.struct) attached herewith.
>> When I apply strain (a+a*0.01, b, c-c*0.01) then symmetry changes (space
>> group 1_P1). WIth this group calculations does not run every times QTLB
>> error appears and I have done my best to apply each solution for it.
>> Secondly I got structure from wien2k examples. That works fine but when
>> strain is applied then it behaves as a metal. Though this work has been
>> done many times but I can not find my solution. I found VASP study but not
>> wien2k study.
>> In VASP POSCAR is
>> cubic diamond
>>5.50
>>  0.0.49694327921323430.4969432792132343
>>  0.49694327921323430.0.4969432792132343
>>  0.49694327921323430.49694327921323430.
>>Si
>>  2
>> Direct
>>   0.8750  0.8750  0.8750
>>   0.1250  0.1250  0.1250
>>
>> I changed this POSCAR to cif and used for wien2k (structure is attached
>> TEST.struct) , then BS is correct, but after application of strain (1%)
>> again it 

Re: [Wien] Si under strain

[Gavin Abo]

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02749.html

On 9/10/2015 7:33 AM, Muhammad Sajjad wrote:
Actually I downloaded structure from COD base. So you are write its 
space group is fd3m and structure is Title

F   LATTICE,NONEQUIV.ATOMS:  1 227_Fd-3m
MODE OF CALC=RELA unit=ang
 10.263031 10.263031 10.263031 90.00 90.00 90.00
ATOM  -1: X=0. Y=0. Z=0.
  MULT= 4  ISPLIT= 8
ATOM  -1:X= 0. Y=0.2500 Z=0.2500
ATOM  -1:X= 0.2500 Y=0.2500 Z=0.
ATOM  -1:X= 0.2500 Y=0. Z=0.2500
Si NPT=  781  R0=0.0001 RMT=1.8000   Z: 14.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
   0  NUMBER OF SYMMETRY OPERATIONS .

But strain application ((a =5.49 , b= 5.43 , c = 5.38)) does not allow 
fd-3m, definitely symmetry changed. If is make it primitive, it will 
be ok or not?

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Re: [Wien] Si under strain

[Fecher, Gerhard]

Gavin you are right,
I still use it as an example on how to make Si a metal.

Seems nowadys symmetry is not teached anymore :-((

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-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Gavin Abo 
[gs...@crimson.ua.edu]
Gesendet: Donnerstag, 10. September 2015 16:21
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Si under strain

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02749.html

On 9/10/2015 7:33 AM, Muhammad Sajjad wrote:
> Actually I downloaded structure from COD base. So you are write its
> space group is fd3m and structure is Title
> F   LATTICE,NONEQUIV.ATOMS:  1 227_Fd-3m
> MODE OF CALC=RELA unit=ang
>  10.263031 10.263031 10.263031 90.00 90.00 90.00
> ATOM  -1: X=0. Y=0. Z=0.
>   MULT= 4  ISPLIT= 8
> ATOM  -1:X= 0. Y=0.2500 Z=0.2500
> ATOM  -1:X= 0.2500 Y=0.2500 Z=0.
> ATOM  -1:X= 0.2500 Y=0. Z=0.2500
> Si NPT=  781  R0=0.0001 RMT=1.8000   Z: 14.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
>0  NUMBER OF SYMMETRY OPERATIONS .
>
> But strain application ((a =5.49 , b= 5.43 , c = 5.38)) does not allow
> fd-3m, definitely symmetry changed. If is make it primitive, it will
> be ok or not?
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Re: [Wien] EFG dependence on magnetic field

[Muhammad Sajjad]

Sorry I can not understand well. As Magnetic Energy = (0.2)(meu)(B).
With meu = 58 x 10^-6 eV / T   and B = 8T,   Magnetic Energy added to
my system = 0.000232 eV


And What I found from ground state energies of my system before B
application (-89574.89353469 Ry) and after B application  (-89574.89351208
Ry). Their difference E_before - E_after gives −0.000307496 eV. It means
supposed energy to be added to my system was 0.000232 eV but computational
value is −0.000307496 eV.
I am sorry it seems I am total wrong in replying your answer. Please
correct me.

Many thanks


On Thu, Sep 10, 2015 at 2:33 PM, Fecher, Gerhard 
wrote:

> As Gavin told you, one does not add a magnetic field but a magnetic energy
> to the up and down parts of the potential.
> I just wanted to know whether you thought about the added energy in
> comparison to the magnetic energy of your system.
> For example, in Fe you have a "magnetic energy" in the ordre of 1 Ry and I
> guess the energy added by a field of 8 T will not change the result of a
> calculation.
>
> Note that the symmetry reduction by the magnetic field is not accounted
> for when you do not use an SO calculation.
>
> 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-boun...@zeus.theochem.tuwien.ac.at [
> wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [
> sajja...@gmail.com]
> Gesendet: Donnerstag, 10. September 2015 09:34
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] EFG dependence on magnetic field
>
> Dear Fecher
> Sorry I can not understand about which energy your are asking about. My
> intention was to see how B effects on EFG.
>
> By the way
>
> Without B_ext
> TOTAL ENERGY IN Ry =   -89574.89353469
>
>  with B_ext
> TOTAL ENERGY IN Ry =   -89574.89351208
>
> On Wed, Sep 9, 2015 at 1:14 PM, Fecher, Gerhard  > wrote:
> Did you check how much the energy is changed if you apply an external
> field of 8 T
> the Bohr magneton is approximately 58 x 10^-6 eV / T
>
> 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-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at> [
> wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at>] im Auftrag von Muhammad Sajjad [
> sajja...@gmail.com]
> Gesendet: Montag, 7. September 2015 09:55
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] EFG dependence on magnetic field
>
> Dear Gavin
> Bundle of thanks for such a helping reply. Are the case.inorb and
> case.indm files are ok now for B-ext applied at 32 degree angle with x-axis?
>
>
> == case.inorb =
>   3  2  0 nmod, natorb, ipr
> PRATT  1.0BROYD/PRATT, mixing
>   1 1 2   iatom nlorb, lorb
>
>   2 1 2   iatom nlorb, lorb
>
> 8. Bext 1. 0.62487 0. direction
> == == case.indm
> = -9. Emin cutoff energy 2 number of atoms for which
> density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1
>
>  2  1  2  dtto for 2nd atom, repeat NATOM times
>
> 0 0 r-index, (l,s)index ==
>
> On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo >> wrote:
>
> Many thanks for your guidance. Actually my system has magnetic (2) and
> non-magnetic (3) species. As B_ext. means we are apply magnetic field on
> the whole system then why do we need to select natorb = 2 ?
>
> Bext is applied to the iatoms (i.e., in atomic spheres) that you specify
> in case.inorb.  The program searches for file case.vorbup, if it finds it,
> Bext energy is add to Vxc in atomic spheres and in interstitial region [
> http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf (section
> "4.1 LAPW0 package" on page 6)].
>
> Secondly could you please clarify to me about "adjusting the "direction of
> Bext in terms of lattice vectors" line in 

Re: [Wien] Si under strain

[Fecher, Gerhard]

and your strained lattice with (a =5.49 , b= 5.43 , c = 5.38)  is tetragonal 
and also not F -43m which is cubic, isn't it ?

I guess you should find something in space group I 4_1/AMD (141), but it's your 
work to figure out how and why.

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-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad 
[sajja...@gmail.com]
Gesendet: Donnerstag, 10. September 2015 15:33
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Si under strain

Actually I downloaded structure from COD base. So you are write its space group 
is fd3m and structure is Title
F   LATTICE,NONEQUIV.ATOMS:  1 227_Fd-3m
MODE OF CALC=RELA unit=ang
 10.263031 10.263031 10.263031 90.00 90.00 90.00
ATOM  -1: X=0. Y=0. Z=0.
  MULT= 4  ISPLIT= 8
ATOM  -1:X= 0. Y=0.2500 Z=0.2500
ATOM  -1:X= 0.2500 Y=0.2500 Z=0.
ATOM  -1:X= 0.2500 Y=0. Z=0.2500
Si NPT=  781  R0=0.0001 RMT=1.8000   Z: 14.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
   0  NUMBER OF SYMMETRY OPERATIONS .

But strain application ((a =5.49 , b= 5.43 , c = 5.38)) does not allow fd-3m, 
definitely symmetry changed. If is make it primitive, it will be ok or not?

On Thu, Sep 10, 2015 at 4:24 PM, Fecher, Gerhard 
> wrote:
Then
https://www.webelements.com/silicon/crystal_structure.html
is wrong !

Before you start calculations you should know the crystal structure very well 
and you should know about symmetry and space groups.

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-boun...@zeus.theochem.tuwien.ac.at
 
[wien-boun...@zeus.theochem.tuwien.ac.at]
 im Auftrag von Muhammad Sajjad [sajja...@gmail.com]
Gesendet: Donnerstag, 10. September 2015 14:51
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Si under strain

It is 216_F-43m

On Thu, Sep 10, 2015 at 1:51 PM, Muhammad Sajjad 
>>
 wrote:
Here is the structure file script.


Title
F   LATTICE,NONEQUIV.ATOMS:  2 216_F-43m
MODE OF CALC=RELA unit=ang
 10.263031 10.263031 10.263031 90.00 90.00 90.00
ATOM   1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 2
Si NPT=  781  R0=0.0001 RMT= 2.21Z: 14.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   2: X=0.2500 Y=0.2500 Z=0.2500
  MULT= 1  ISPLIT= 2
Si NPT=  781  R0=0.0001 RMT= 2.21Z: 14.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  24  NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   1
 1 0 0 0.
 0 0-1 0.
 0-1 0 0.
   2
 0 1 0 0.
-1 0 0 0.
 0 0-1 0.
   3
 0 0 1 0.
-1 0 0 0.
 0-1 0 0.
   4
 0 1 0 0.
 0 0-1 0.
-1 0 0 0.
   5
 0 0 1 0.
 0-1 0 0.
-1 0 0 0.
   6
 0-1 0 0.
 1 0 0 0.
 0 0-1 0.
   7
 0 0-1 0.
 1 0 0 0.
 0-1 0 0.
   8
-1 0 0 0.
 0 1 0 0.
 0 0-1 0.
   9
-1 0 0 0.
 0 0 1 0.
 0-1 0 0.
  10
 0-1 0 0.
 0 0-1 0.
 1 0 0 0.
  11
 0 0-1 0.
 0-1 0 0.
 1 0 0 0.
  12
 0 0 1 0.
 0 1 0 0.
 1 0 0 0.
  13
 0 1 0 0.
 0 0 1 0.
 1 0 0 0.
  14
-1 0 0 0.
 0 0-1 0.
 0 1 0 0.
  15
-1 0 0 0.
 0-1 0 0.
 0 0 1 0.
  16
 0 0 1 0.