[Wien] How to calculate orbital moment and HFF?

[Bin Shao]

Dear all,

I am running wien version 9.2 on a machine of type cluster with operating
system Centos 5.4, fortran compiler ifort and math libraries intel mkl.

The purpose of my calculations in to get quantity orbital moment, HFF of
spin contribution and orbital contribution. For testing, I use a simple case
bcc Fe.

I have read the ref. Notes about spin-orbit and New notes, Hyperfinefield
calculations by P. Novak, Prague and userguider. And I note that in
usergudier

:ORBxx Orbital magnetic moment of atom xx (needs SO calculations and
LAPWDM).
:HFFxx Hyperfine field of atom xx (in kGauss).

So I did a calculation without SO, then did a calculation with SO (by using
initso_lapw) and LAPWDM (manually). Here is the content of my input files:

Fe.inso
--
WFFIL
 4  1  0  llmax,ipr,kpot
 -10.   1.5   emin,emax (output energy window)
   0.  0.  1. direction of magnetization (lattice vectors)
 0   number of atoms for which RLO is added
 1   -4.97  0.0005  atom number,e-lo,de (case.in1), repeat NX times
 0 0 0 0 0number of atoms for which SO is switch off;
atoms
--

Fe.indm & Fe.indmc
--
-9.
1
1 1 2
3 3
--

When the calculation finished, I checked the file of Fe.scf, but did not
find the :ORBxx. And I did not understand that whether the quantity of HFF
from the spin (orbit) contribution can be get by setting RINDEX=3 LSINDEX=3
(RINDEX=3 LSINDEX=5).

Any suggestions will be appriciate. Thank you in advance.

Best regards,

-- 
Bin Shao
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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[Wien] How to calculate orbital moment and HFF?

[Stefaan Cottenier]

You did it correctly, but looked at the wrong place for the final 
information.

* run a regular scf-cycle (with spin-orbit)
* execute lapwdm for spin-up, with the same options as you see in :log 
for lapw2 (x lapwdm -up <+other options>)
* finally, look in case.scfdmup where you will find the orbital hff for 
all atoms and orbitals that you requested in case.indmc

Similarly for the dipolar contribution to the hff (with rindex=3 and 
rindex=5).

The label :ORBxxx in case.scf appears only if you do a LDA+U 
calculation, and gives then the same number you could find by lapwdm.

Stefaan


Bin Shao wrote:
> Dear all,
> 
> I am running wien version 9.2 on a machine of type cluster with 
> operating system Centos 5.4, fortran compiler ifort and math libraries 
> intel mkl.
> 
> The purpose of my calculations in to get quantity orbital moment, HFF of 
> spin contribution and orbital contribution. For testing, I use a simple 
> case bcc Fe.
> 
> I have read the ref. Notes about spin-orbit and New notes, 
> Hyperfinefield calculations by P. Novak, Prague and userguider. And I 
> note that in usergudier
> 
> :ORBxx Orbital magnetic moment of atom xx (needs SO calculations and 
> LAPWDM).
> :HFFxx Hyperfine field of atom xx (in kGauss).
> 
> So I did a calculation without SO, then did a calculation with SO (by 
> using initso_lapw) and LAPWDM (manually). Here is the content of my 
> input files:
> 
> Fe.inso
> --
> WFFIL
>  4  1  0  llmax,ipr,kpot
>  -10.   1.5   emin,emax (output energy window)
>0.  0.  1. direction of magnetization (lattice vectors)
>  0   number of atoms for which RLO is added
>  1   -4.97  0.0005  atom number,e-lo,de (case.in1), repeat NX times
>  0 0 0 0 0number of atoms for which SO is switch 
> off; atoms
> --
> 
> Fe.indm & Fe.indmc
> --
> -9.
> 1
> 1 1 2
> 3 3
> --
> 
> When the calculation finished, I checked the file of Fe.scf, but did not 
> find the :ORBxx. And I did not understand that whether the quantity of 
> HFF from the spin (orbit) contribution can be get by setting RINDEX=3 
> LSINDEX=3 (RINDEX=3 LSINDEX=5).
> 
> Any suggestions will be appriciate. Thank you in advance.
> 
> Best regards,
> 
> -- 
> Bin Shao
> College of Information Technical Science, Nankai University
> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China
> Email: binshao1118 at gmail.com 
> 
> 
> 
> 
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


-- 
Stefaan Cottenier
Center for Molecular Modeling (CMM)
Ghent University
Technologiepark 903 (2nd floor)
BE-9052 Zwijnaarde
Belgium

http://molmod.Ugent.be
email: Stefaan . Cottenier /at/ UGent . be

[Wien] excited state of a system

[shamik chakrabarti]

Dear wien2k users,

I have a basic question regarding DFT. Say for
some system we calculate antiferromagnetic, ferromagnetic and non spin
polarized state and by comparing energy we find that the antiferromagnetic
state is the ground state. Now as ferromagnetic and non spin polarized
states are also two converged solutions of the system can we consider them
as some excited states which can be found at higher temperature (other than
 0K).??...Any response will be of great help for our understanding.
Thanks in advance.

with regards,

-- 
Shamik Chakrabarti
Research Scholar
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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[Wien] excited state of a system

[Stefaan Cottenier]

> I have a basic question regarding DFT. Say 
> for some system we calculate antiferromagnetic, ferromagnetic and non 
> spin polarized state and by comparing energy we find that the 
> antiferromagnetic state is the ground state. Now as ferromagnetic and 
> non spin polarized states are also two converged solutions of the system 
> can we consider them as some excited states which can be found at higher 
> temperature (other than  0K).??

Yes. But the important word is: "which CAN be found". This is not "WILL 
be found".

Stefaan

[Wien] How to calculate orbital moment and HFF?

[Lyudmila V. Dobysheva]

> So I did a calculation without SO, then did a calculation with SO (by using
> initso_lapw) and LAPWDM (manually). Here is the content of my input files:
>Fe.inso
>--
>WFFIL
> 4  1  0  llmax,ipr,kpot
> -10.   1.5   emin,emax (output energy window)
>   0.  0.  1. direction of magnetization (lattice vectors)
> 0   number of atoms for which RLO is added
> 1   -4.97  0.0005  atom number,e-lo,de (case.in1), repeat NX times
> 0 0 0 0 0number of atoms for which SO is switch off;
> atoms
>--

I would say that program consider the sixth line here ( 1   -4.97  0.0005) 
as "number of atoms for which SO is switch off", because in line before there 
is 0 atoms for which RLO is added, so next line (atom number,e-lo,de) should 
be omitted. In the given file.inso, spin-orbit for first atom is switshed off.
So, better to take in this way:
--
WFFIL
 4  1  0  llmax,ipr,kpot
 -10.   1.5   emin,emax (output energy window)
   0.  0.  1. direction of magnetization (lattice vectors)
 0   number of atoms for which RLO is added
 0 0 0 0 0number of atoms for which SO is switch off;
atoms

Or I am mistaking?

Best wishes
Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax)
E-mail: lyu at otf.fti.udmurtia.su, lyu at otf.pti.udm.ru, lyuka17 at mail.ru
http://fti.udm.ru/content/view/25/103/lang,english/

[Wien] Query_Curie_temperature

[Manish Kumar]

Dear Prof. Blaha & WIEN user

I am working on half metallic Heusler compounds. Apart from half
metallic nature, I wish to estimate the Curie temperature these
compounds.  Please guide me how can I do the same. i.e. how the output
files of SCF cycle obtained by WIEN2k code for a particular compound
can be used to estimate the Curie temperature. Which formula is to be
used? Please suggest any reference also.

Best Regards-
-- 
Dr. Manish Kumar
Asstt. Professor
Department of Physics
Kurukshetra University
Kurukshetra-136119
Haryana (INDIA)
Ph. +91-9813490706
Fax+91-1744-238277

[Wien] excited state of a system

[shamik chakrabarti]

Dear Stefaan Sir,

 Thank you for your reply. But is your reply
indicating that...

the excited states *may be* those states having higher energybut it is *not
sure* that whether the states having higher energy will be the excited
states of the system??..Please assure me that this is the meaning of
your reply...but if this is the meaning then another question is
that may it be happened that some converged solutions of the system actually
never be found in reality??...if this is true then the question is
why?..Please forgive me to ask so many questions at a time.

with best regards,

Shamik Chakrabarti

On Thu, May 6, 2010 at 3:57 PM, Stefaan Cottenier <
Stefaan.Cottenier at ugent.be> wrote:

>
> I have a basic question regarding DFT. Say for
>> some system we calculate antiferromagnetic, ferromagnetic and non spin
>> polarized state and by comparing energy we find that the antiferromagnetic
>> state is the ground state. Now as ferromagnetic and non spin polarized
>> states are also two converged solutions of the system can we consider them
>> as some excited states which can be found at higher temperature (other than
>>  0K).??
>>
>
> Yes. But the important word is: "which CAN be found". This is not "WILL be
> found".
>
> Stefaan
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
Shamik Chakrabarti
Research Scholar
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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[Wien] excited state of a system

[Stefaan Cottenier]

 > But is your reply indicating that...
> 
> the excited states *may be* those states having higher energybut it 
> is *not sure* that whether the states having higher energy will be the 
> excited states of the system??..Please assure me that this is the 
> meaning of your reply...

Yes.

> but if this is the meaning then another 
> question is that may it be happened that some converged solutions of the 
> system actually never be found in reality??...

Sure. You examined only ferromagnetic, antiferromagnetic and 
'non-magnetic' states. But for sure there are many more magnetic 
configurations for which you can get a converged solution. And the same 
holds also for the structural degrees of freedom: you will find 
converged solutions for your solid in e.g. bcc, fcc, ... crystal 
structures. No way to find all these many situations if you increase the 
temperature.

> if this is true then the question is why?

Many possible reasons:

* all calculated information is at 0 K. Phonons and all kinds of 
electronic excitations will enter the game at temperatures above 0 K, 
and these might alter the picture.
* something else might have happened before (e.g. a structural phase 
transition occurs before you reach the point where a magnetic phase 
transition in the original material would have occurred)
* some solutions correspond to saddlepoints, and will spontaneously 
evolve to another solution
* your material might be molten before you reach the energy 
corresponding to a particular case
*...

Stefaan

[Wien] excited state of a system

[shamik chakrabarti]

Dear Stefaan Sir,

 Thank you very much for clearing all of my
doubtsThank you very much Sir.

with best regards,

Shamik Chakrabarti

On Thu, May 6, 2010 at 4:34 PM, Stefaan Cottenier <
Stefaan.Cottenier at ugent.be> wrote:

>
> > But is your reply indicating that...
>
>>
>> the excited states *may be* those states having higher energybut it is
>> *not sure* that whether the states having higher energy will be the excited
>> states of the system??..Please assure me that this is the meaning of
>> your reply...
>>
>
> Yes.
>
>
>  but if this is the meaning then another question is that may it be
>> happened that some converged solutions of the system actually never be found
>> in reality??...
>>
>
> Sure. You examined only ferromagnetic, antiferromagnetic and 'non-magnetic'
> states. But for sure there are many more magnetic configurations for which
> you can get a converged solution. And the same holds also for the structural
> degrees of freedom: you will find converged solutions for your solid in e.g.
> bcc, fcc, ... crystal structures. No way to find all these many situations
> if you increase the temperature.
>
>
>  if this is true then the question is why?
>>
>
> Many possible reasons:
>
> * all calculated information is at 0 K. Phonons and all kinds of electronic
> excitations will enter the game at temperatures above 0 K, and these might
> alter the picture.
> * something else might have happened before (e.g. a structural phase
> transition occurs before you reach the point where a magnetic phase
> transition in the original material would have occurred)
> * some solutions correspond to saddlepoints, and will spontaneously evolve
> to another solution
> * your material might be molten before you reach the energy corresponding
> to a particular case
> *...
>
>
> Stefaan
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
Shamik Chakrabarti
Research Scholar
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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[Wien] Effect of Alpha in case.ineece

[Piyush Dua]

Dear Wien users,

I am using PBE-Fock-alpha, in which alpha=0.25 corresponds to PBE0.
If I increase alpha, in certain cases, I use to get better results.
For example the band-gap is better.

I would like to know, upto what limit can one extend the alpha and what will be 
the physical explanation of increasing alpha?

Thanking you in anticipation.

With regards,

Piyush Dua
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[Wien] Effect of Alpha in case.ineece

[Laurence Marks]

See J. Ciston, A. Subramanian, D. Kienzle, L. D. Marks, Surface Science 604
(2010) 155. and the references therein,

2010/5/6 Piyush Dua 

> Dear Wien users,
>
> I am using PBE-Fock-alpha, in which alpha=0.25 corresponds to PBE0.
> If I increase alpha, in certain cases, I use to get better results.
> For example the band-gap is better.
>
> I would like to know, upto what limit can one extend the alpha and what
> will be the physical explanation of increasing alpha?
>
> Thanking you in anticipation.
>
> With regards,
>
> Piyush Dua
>
> <http://sigads.rediff.com/RealMedia/ads/click_nx.ads/www.rediffmail.com/signatureline.htm
>  at Middle?>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>


-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.
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[Wien] How to calculate orbital moment and HFF?

[Bin Shao]

Dear Stefaan,

Thank you for your kindly suggestions.

>* execute lapwdm for spin-up, with the same options as you see in :log
>for lapw2 (x lapwdm -up <+other options>)

I check :log and find that "(x) lapw2 -c -up -so -p", so I did a
calculation by using command: x lapwdm -c -up -so -p, but some errors
come

bash: lapwdmc: command not found

it seems the program did not found the command lapwdmc. I don't know whether
this error comes from my installation or the code itself. Then I check the
install_dir and find the scripts lapwdm, lapwdmcpara -> lapwdmpara,
lapwdmpara -> lapwdmpara_lapw, and lapwdmpara_lapw. Besides I can do a SO
calculation by command: x lapwso -c -up -p.

Next, I try a calculation by command: x lapwdm -up -p -so and it finishes
successfully. But the file Fe.scfdmup is empty.

I am puzzled:
1) What the difference between lapwdm and lapwdmc?
2) Why the Fe.scfdmup is empty.

Thank you in advance.

Best wishes,

-- 
Bin Shao
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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[Wien] How to calculate orbital moment and HFF?

[Stefaan Cottenier]

lapwdm and lapwdmc are two binary executables that should be present 
both in a full wien2k installation (one handles real cases, the other 
complex cases):

ls -l lapwdm*
-rwxr-xr-x 1 stefaan5 u500 1171021 2010-02-12 10:38 lapwdm
-rwxr-xr-x 1 stefaan5 u500 1171021 2010-02-12 10:38 lapwdmc
lrwxrwxrwx 1 stefaan5 u500  10 2010-02-12 10:25 lapwdmcpara -> 
lapwdmpara
lrwxrwxrwx 1 stefaan5 u500  15 2010-02-12 10:25 lapwdmpara -> 
lapwdmpara_lapw
-rwxr-xr-x 1 stefaan5 u5008656 2009-10-02 16:30 lapwdmpara_lapw

Go to the SRC_lapwdm directory, and verify whether lapwdm and lapwdmc 
are present there. If so, copy them one directory higher up. If one of 
them is not present, check the compile.msg file in SRC_lapwdm to find 
out what went wrong during compilation.

Stefaan



Bin Shao wrote:
> Dear Stefaan,
> 
> Thank you for your kindly suggestions.
> 
>>* execute lapwdm for spin-up, with the same options as you see in :log 
>>for lapw2 (x lapwdm -up <+other options>)
> 
> I check :log and find that "(x) lapw2 -c -up -so -p", so I did a calculation 
> by using command: x lapwdm -c -up -so -p, but some errors come
> 
> bash: lapwdmc: command not found
> 
> it seems the program did not found the command lapwdmc. I don't know 
> whether this error comes from my installation or the code itself. Then I 
> check the install_dir and find the scripts lapwdm, lapwdmcpara -> 
> lapwdmpara, lapwdmpara -> lapwdmpara_lapw, and lapwdmpara_lapw. Besides 
> I can do a SO calculation by command: x lapwso -c -up -p.
> 
> Next, I try a calculation by command: x lapwdm -up -p -so and it 
> finishes successfully. But the file Fe.scfdmup is empty.
> 
> I am puzzled:
> 1) What the difference between lapwdm and lapwdmc?
> 2) Why the Fe.scfdmup is empty.
> 
> Thank you in advance.
> 
> Best wishes,
> 
> -- 
> Bin Shao
> College of Information Technical Science, Nankai University
> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China
> Email: binshao1118 at gmail.com 
> 
> 
> 
> 
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


-- 
Stefaan Cottenier
Center for Molecular Modeling (CMM)
Ghent University
Technologiepark 903 (2nd floor)
BE-9052 Zwijnaarde
Belgium

http://molmod.Ugent.be
email: Stefaan . Cottenier /at/ UGent . be

[Wien] [SPAM?] Re: Optical Properties

[hossien rahnama]

Hi, For calculation of optical properties you need very big k mesh and?is?MgO 
structure cubic or not?,?you must be change input variable in?optic.
Regardes,
Rahnama?

Dr. H.A.Rahnamaye Aliabad
Department of physics,Tarbiat Moallem university of Sabzevar,
Sabzevar,Iran

--- On Wed, 5/5/10, Haleh Safdari  wrote:


From: Haleh Safdari 
Subject: Re: [Wien] Optical Properties
To: "A Mailing list for WIEN2k users" 
Date: Wednesday, May 5, 2010, 10:16 PM







Dear Wien2k Users and Dr. Rahnama, 
First of all thank you very much for your very kind reply to my previous post. 
You have stated that what we read at ?0 eV? for the real part of epsilon in 
case.epsilon is the dielectric constant of our material. Do you mean by this ?0 
eV? the Fermi energy of our system or the ?Emin? entered in line 2 of the file 
case.injoint? 
I performed the optic calculations for MgO (space group #225 Fm-3m) using 
WIEN2k 07.3 (Release 13/8/2007) with the input files given below. I obtained 
about 2.45 for the real part of the epsilon which is four times smaller than 
the experimentally measured static dielectric constant of 9.8. Is the value 
2.45 the dielectric constant per formula unit and for reaching to the 
experimental value I need to multiply it by the number of formula units 
residing inside a unit cell of MgO (4 * 2.45 = 9.8)? ? 
I?d be very grateful to you for your help. 
Haleh Safdari 

?
? 
MgO.inop 
9 1?? number of k-points, first k-point 
-5.0 2.2? Emin, Emax for matrix elements 
1 number of choices (columns in *outmat) - 0: MME into case.mme 
1 Re xx 

OFF?? ON/OFF?? writes MME to unit 4
MgO.injoint 
1?  ? : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX 
0.??? 0.00100?? 1. : EMIN DE EMAX FOR ENERGYGRID IN ryd 
ryd??? : output units? eV / ryd? / cm-1 
4? : SWITCH? 
1? : NUMBER OF COLUMNS 

0.1? 0.1? 0.3?? ???: BROADENING (FOR DRUDE MODEL - switch 6,7 - ONLY)
? 
MgO.inkram 
? 0.1??? Gamma: broadening of interband spectrum 
? 0.0??? energy shift (scissors operator) 
? 0? add intraband contributions? yes/no: 1/0 
? 12.6?? plasma frequencies? (from joint, opt 6) 

? 0.20?? Gammas for Drude terms
? 
?
?


--- On Tue, 4/5/10, hossien rahnama  wrote:


From: hossien rahnama 
Subject: Re: [Wien] Optical Properties
To: "A Mailing list for WIEN2k users" 
Date: Tuesday, 4 May, 2010, 10:50 PM







Dear Ms.Safdari,
For calculation of static dielectric constant, you must be use from real curve 
of dielectric function in zero eV.
Best wishes,
Rahnama

Dr. H.A.Rahnamaye Aliabad
Department of physics,Tarbiat Moallem university of Sabzevar,
Sabzevar,Iran

--- On Tue, 5/4/10, Haleh Safdari  wrote:


From: Haleh Safdari 
Subject: [Wien] Optical Properties
To: wien at zeus.theochem.tuwien.ac.at
Date: Tuesday, May 4, 2010, 11:31 PM







Dear Wien2k Users, 
?Is what we read in file case.epsilon from the optic (KRAM) calculations 
the usual static dielectric constant (relative electric permittivity) of our 
material? 
? 
Thanks a lot. 
Haleh Safdari 


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[Wien] How to calculate orbital moment and HFF?

[Bin Shao]

Dear Lyudmila Dobysheva,

Thank you for your advice.

It's my fault and I adopt your suggestion.

Fe.inso
---
WFFIL
 4  1  0  llmax,ipr,kpot
 -10.   1.5   emin,emax (output energy window)
   0.  0.  1. direction of magnetization (lattice vectors)
 0   number of atoms for which RLO is added
 0 0 0 0 0number of atoms for which SO is switch off;
atoms
---


-- 
Bin Shao
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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[Wien] hup: Command not found.

[Ibrahim, El-Said]

Hi Wien2k group
I have this compiling error

hup: Command not found.
I have ifort 11.1/069
and ubuntu 9.10

and this is one cycle of my scf calculation



in cycle 2ETEST: 0   CTEST: 0
 MIXER END
Invalid null command.
 CORE  END
Invalid null command.
 CORE  END
Invalid null command.
 LAPW2 END
Invalid null command.
 LAPW2 END
Invalid null command.
 LAPW1 END
Invalid null command.
 LAPW1 END
Invalid null command.
 LAPW0 END
Invalid null command.
hup: Command not found.



please tell me about this problem


thanks
ibrahim

[Wien] bcc case.klist

[Elisabeth Magerl]

Dear Wien2k users,

I have a problem with understanding the klist-file I get out for a bcc 
structure. I set up a case for a normal 3d tungsten structure, the 
results for the bandstructure are in good agreement with published data 
- so everything works properly.

If I now look at the distribution of the k-points in my initial 
klist-file, I find that they do not resemble the irreducible wedge but 
are buidling up two isolated blocks (I attached a list of the k-points 
and a plot showing the distribution mapped on the xy-plane). It seems 
that the second block is lying outside the first Brillouin zone. Do I 
have to apply a symmetry operation to get it in the right place? I am 
interested in the shape of the energy surface, so I have to get the 
k-points related to each other correctly.

Thank you in advance,
Elisabeth
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[Wien] [SPAM?] Re: Re: Optical Properties

[Haleh Safdari]

Dear Dr. Rahnama,
I have generated a fairly fine mesh for the k-point integration. And yes, MgO 
is cubic (a = b = c = 4.16 angs). We can think of it as two fcc lattices, one 
for Mg and the other for O, displaced from each other by half a lattice 
constant.
I changed many of the switches in the MgO.inop, MgO.injoint, and MgO.inkram. I 
also tried different energies and different number of k-points but yet almost 
nothing changed. 
Your help is greatly appreciated.
Haleh Safdari
?


--- On Thu, 6/5/10, hossien rahnama  wrote:


From: hossien rahnama 
Subject: [Wien] [SPAM?] Re: Optical Properties
To: "A Mailing list for WIEN2k users" 
Date: Thursday, 6 May, 2010, 5:06 AM







Hi, For calculation of optical properties you need very big k mesh and?is?MgO 
structure cubic or not?,?you must be change input variable in?optic.
Regardes,
Rahnama?

Dr. H.A.Rahnamaye Aliabad
Department of physics,Tarbiat Moallem university of Sabzevar,
Sabzevar,Iran

--- On Wed, 5/5/10, Haleh Safdari  wrote:


From: Haleh Safdari 
Subject: Re: [Wien] Optical Properties
To: "A Mailing list for WIEN2k users" 
Date: Wednesday, May 5, 2010, 10:16 PM







Dear Wien2k Users and Dr. Rahnama, 
First of all thank you very much for your very kind reply to my previous post. 
You have stated that what we read at ?0 eV? for the real part of epsilon in 
case.epsilon is the dielectric constant of our material. Do you mean by this ?0 
eV? the Fermi energy of our system or the ?Emin? entered in line 2 of the file 
case.injoint? 
I performed the optic calculations for MgO (space group #225 Fm-3m) using 
WIEN2k 07.3 (Release 13/8/2007) with the input files given below. I obtained 
about 2.45 for the real part of the epsilon which is four times smaller than 
the experimentally measured static dielectric constant of 9.8. Is the value 
2.45 the dielectric constant per formula unit and for reaching to the 
experimental value I need to multiply it by the number of formula units 
residing inside a unit cell of MgO (4 * 2.45 = 9.8)? ? 
I?d be very grateful to you for your help. 
Haleh Safdari 

?

? 
MgO.inop 
9 1?? number of k-points, first k-point 
-5.0 2.2? Emin, Emax for matrix elements 
1 number of choices (columns in *outmat) - 0: MME into case.mme 
1 Re xx 

OFF?? ON/OFF?? writes MME to unit 4
MgO.injoint 
1?  ? : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX 
0.??? 0.00100?? 1. : EMIN DE EMAX FOR ENERGYGRID IN ryd 
ryd??? : output units? eV / ryd? / cm-1 
4? : SWITCH? 
1? : NUMBER OF COLUMNS 

0.1? 0.1? 0.3?? ???: BROADENING (FOR DRUDE MODEL - switch 6,7 - ONLY)
? 
MgO.inkram 
? 0.1??? Gamma: broadening of interband spectrum 
? 0.0??? energy shift (scissors operator) 
? 0? add intraband contributions? yes/no: 1/0 
? 12.6?? plasma frequencies? (from joint, opt 6) 

? 0.20?? Gammas for Drude terms
? 
?
?


--- On Tue, 4/5/10, hossien rahnama  wrote:


From: hossien rahnama 
Subject: Re: [Wien] Optical Properties
To: "A Mailing list for WIEN2k users" 
Date: Tuesday, 4 May, 2010, 10:50 PM







Dear Ms.Safdari,
For calculation of static dielectric constant, you must be use from real curve 
of dielectric function in zero eV.
Best wishes,
Rahnama

Dr. H.A.Rahnamaye Aliabad
Department of physics,Tarbiat Moallem university of Sabzevar,
Sabzevar,Iran

--- On Tue, 5/4/10, Haleh Safdari  wrote:


From: Haleh Safdari 
Subject: [Wien] Optical Properties
To: wien at zeus.theochem.tuwien.ac.at
Date: Tuesday, May 4, 2010, 11:31 PM







Dear Wien2k Users, 
?Is what we read in file case.epsilon from the optic (KRAM) calculations 
the usual static dielectric constant (relative electric permittivity) of our 
material? 
? 
Thanks a lot. 
Haleh Safdari 


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[Wien] Segmentation fault

[archieve mail]

Dear Prof. Blaha,

I have a curious problem doing a surface calculation.

It has no problem when I doing (bulk,parallel) and (surface,serial)
calculation. However lapw2 fails with "Segmentation fault" for
(surface,parallel) calculation.

Can you help me?

Regards,

yonghong
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