[Wien] Optical Properties

[hossien rahnama]

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] errors in lapwso

[Bin Shao]

I searched the maillist and found your reply to Problem with LAPWSO +
ORB(nmod=3)
*


*
*

>I could verify the problem.

*
*

>
>It is in SRC_orb/main.f
>
>Find the line:
> thetaloc=ACOS(xloc(3))
>
>and put just BEFORE this line:
> if(xloc(3).gt.1.d0) xloc(3)=1.d0
>
>and recompile.
>
>Reason: numerical
rounding problems. After rotations from (111) direction into local (001),
>the vector was (0,0,1.5) and the ACOS(1.5) of a number gt. 1. 
>leads to NANs 

*Did I need to add the line? Since my case.inso file is

WFFIL
 4  1  0  llmax,ipr,kpot
 -10.   1.5   emin,emax (output energy window)
   0.  0.  1. direction of magnetization (lattice vectors)

And my wien2k version is wien2k_09.2 on a cluster with Centos 5.4. Any
suggestions will be appreciated.

Thank you in advance.

Best,

-- 
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] Density error when switching off the symmetry of Aluminum FCC

[Stefaan Cottenier]

You should make all four positions explicitly inequivalent (by replacing 
the first space after 'Al' by 1-2-3-4, respectively) and do not skip the 
symmetry step (start with 0 symmetry operation in your initial 
case.struct, to let the proper symmetry operations be generated).

Stefaan

> I want to simulate an Aluminum cubic FCC cell, with four atom basis (1 
> corner, 3 face-centered)
>  explicitly given  and no symmetry considered.
> I have made the initialization skipping executing the symmetry shell.
> every thing goes ok during the initialization until executing the 
> starting density:
> density.error file is produced:
>   'ROTDEF' - no symmetry operation found.
>   'ROTDEF' - for jatom, index 1 1
>   'ROTDEF' - atomposition of jatom 0.000 0.000 0.000
>   'ROTDEF' - atomposition of index 0.000 0.000 0.000 
> 
>  How can I proceed if I want to not use any kind of symmetry? please see 
> below my mater input struct file 
>  
> 
> P   LATTICE,NONEQUIV.ATOMS:  4
> MODE OF CALC=RELA unit=bohr
>   7.653000  7.653000  7.653000 90.00 90.00 90.00
> ATOM  -1: X=0. Y=0. Z=0.
>   MULT= 1  ISPLIT= 8
> Al NPT=  781  R0=0.0001 RMT=2.   Z: 13.0
> 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. Y=0.5000 Z=0.5000
>   MULT= 1  ISPLIT= 8
> Al NPT=  781  R0=0.0001 RMT=2.   Z: 13.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -3: X=0.5000 Y=0. Z=0.5000
>   MULT= 1  ISPLIT= 8
> Al NPT=  781  R0=0.0001 RMT=2.   Z: 13.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -4: X=0.5000 Y=0.5000 Z=0.
>   MULT= 1  ISPLIT= 8
> Al NPT=  781  R0=0.0001 RMT=2.   Z: 13.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
>8  NUMBER OF SYMMETRY OPERATIONS
> -1 0 0 0.
>  0-1 0 0.
>  0 0-1 0.
>1
> -1 0 0 0.
>  0-1 0 0.
>  0 0 1 0.
>2
> -1 0 0 0.
>  0 1 0 0.
>  0 0-1 0.
>3
> -1 0 0 0.
>  0 1 0 0.
>  0 0 1 0.
>4
>  1 0 0 0.
>  0-1 0 0.
>  0 0-1 0.
>5
>  1 0 0 0.
>  0-1 0 0.
>  0 0 1 0.
>6
>  1 0 0 0.
>  0 1 0 0.
>  0 0-1 0.
>7
>  1 0 0 0.
>  0 1 0 0.
>  0 0 1 0.
>8
> 
> thanks in advance and best regards
> --
>  Abedalhasan BREIDI
>  PhD student in Condensed Matter
>  Universit? de Metz - Institut de Physique
>  LABORATOIRE DE PHYSIQUE DES MILIEUX DENSES
>  Adresse:1 Boulevard Arago- BP 87811
>  57078 METZ CEDEX 3 - FRANCE
>  http://www.univ-metz.fr/recherche/labos/lpmd/
>  Abedalhasan.breidi at univ-metz.fr
> 
> 
> 
> 
> 
> Hotmail: Free, trusted and rich email service. Get it now. 
> 
> 
> 
> 
> 
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-- 
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] Density error when switching off the symmetry of Aluminum FCC

[Abedalhasan Breidi]

Dear Wien2k users and developers,

I want to simulate an Aluminum cubic FCC cell, with four atom basis (1 corner, 
3 face-centered)
 explicitly given  and no symmetry considered. 
I have made the initialization skipping executing the symmetry shell.
every thing goes ok during the initialization until executing the starting 
density:
density.error file is produced:
   'ROTDEF' - no symmetry operation found.

 
'ROTDEF' - for jatom, index 1 1

 
'ROTDEF' - atomposition of jatom   0.000   0.000   0.000

 
'ROTDEF' - atomposition of index   0.000   0.000   0.000
 

 How can I proceed if I want to not use any kind of symmetry? please see below 
my mater input struct file  
 

P   LATTICE,NONEQUIV.ATOMS:  4
MODE OF CALC=RELA unit=bohr
  7.653000  7.653000  7.653000 90.00 90.00 90.00
ATOM  -1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 8
Al NPT=  781  R0=0.0001 RMT=2.   Z: 13.0
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. Y=0.5000 Z=0.5000
  MULT= 1  ISPLIT= 8
Al NPT=  781  R0=0.0001 RMT=2.   Z: 13.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -3: X=0.5000 Y=0. Z=0.5000
  MULT= 1  ISPLIT= 8
Al NPT=  781  R0=0.0001 RMT=2.   Z: 13.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -4: X=0.5000 Y=0.5000 Z=0.
  MULT= 1  ISPLIT= 8
Al NPT=  781  R0=0.0001 RMT=2.   Z: 13.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
   8  NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   1
-1 0 0 0.
 0-1 0 0.
 0 0 1 0.
   2
-1 0 0 0.
 0 1 0 0.
 0 0-1 0.
   3
-1 0 0 0.
 0 1 0 0.
 0 0 1 0.
   4
 1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   5
 1 0 0 0.
 0-1 0 0.
 0 0 1 0.
   6
 1 0 0 0.
 0 1 0 0.
 0 0-1 0.
   7
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
   8

thanks in advance and best regards 
--
 Abedalhasan BREIDI
 PhD student in Condensed Matter
 Universit? de Metz - Institut de Physique
 LABORATOIRE DE PHYSIQUE DES MILIEUX DENSES
 Adresse:1 Boulevard Arago- BP 87811
 57078 METZ CEDEX 3 - FRANCE
 http://www.univ-metz.fr/recherche/labos/lpmd/
 Abedalhasan.breidi at univ-metz.fr



  
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[Wien] Optical Properties

[Haleh Safdari]

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] Use of in1new switch for spin orbit coupling

[Ghosh SUDDHASATTWA]

Dear Wien2k users, 

My case.in1 initially looked this 

WFFIL(WFPRI, SUPWF)

  8.00   104 (R-MT*K-MAX; MAX L IN WF, V-NMT

  0.306  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)

 00.30  0.000 CONT 1

 0   -3.56  0.001 STOP 1

 1   -1.38  0.002 CONT 1

 10.30  0.000 CONT 1

 30.30  0.005 CONT 1

 20.30  0.005 CONT 1

  0.304  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)

 10.30  0.000 CONT 1

 1   -3.97  0.001 STOP 1

 20.30  0.005 CONT 1

 00.30  0.000 CONT 1

K-VECTORS FROM UNIT:4   -9.0   2.5   61   emin/emax/nband #red

 

Then I ran the following command "run_lapw -cc 0.0001 -ec 0.0001 -in1new 6 "

 

I got the following case.in1 

WFFIL(WFPRI, SUPWF)

  8.00   104 (R-MT*K-MAX; MAX L IN WF, V-NMT

 .65956   6   0  global e-param with N other choices, napw

 00.623 0.000 CONT 1

 0   -2.539 0.000 CONT 1

 10.704 0.000 CONT 1

 1   -0.547 0.000 CONT 1

 20.703 0.000 CONT 1

 30.806 0.000 CONT 1

 .65956   4   0  global e-param with N other choices, napw

 00.579 0.000 CONT 1

 10.715 0.000 CONT 1

 1   -3.017 0.001 STOP 1

 20.745 0.000 CONT 1

K-VECTORS FROM UNIT:4   -9.0   2.0   61   emin/emax/nband #red

 

Now by running the command again run_lapw -cc 0.0001 -ec 0.0001 -so "

Which energy do we have to take in the case.inso file 

If we see from case.in1, -1.38 (which usually we would have taken) for L=1
changes to 0.704 after in1new switch 

Do we have to put 0.704 as the energy for the first element in case.inso 

 

 

Any suggestion would be of great help. 

 

Suddhasattwa Ghosh 

 

 

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