[Wien] [SPAM?] Re: Re: Re: f-orbital of Tb

[Erjun Kan]

Dear maurya,

We have solved the problems. For f electrons, the default of wien2k does not show the PDOS.
By modifing SRC_lapw2/modules.F and SRC_tetra/param.inc files, we get the PDOS of f electrons.

The detailed informations are listed:
SRC_tetra/param.inc :
      parameter (lxdos=3) !change from the default value 1 to 3
SRC_lapw2/modules.F:
      INTEGER           :: LXDOS=   3 !change from the default value 1 to 3


Best Regards,
Kan






发件人： tarun maurya 
发送时间： 2009-08-21  13:37:26 
收件人： erjunkan at mail.ustc.edu.cn 
抄送： 
主题： Re: Re: Re: [Wien] f-orbital of Tb 
 

Dear kan,

Now I have seen your case.int file, you just change the value form -0.50 to -1.50 in your case.int file.
and run x tetra once again

If any error appears, run scf and then dos.

regards,


Tarun

On Thu, 20 Aug 2009 23:49:13 +0530 wrote
>
Dear Maurya,

Thank you for help. 

During my calculations, on any errors appear, the only 
problem is I cannot get the projected DOS f orbitals.
The case.int file is listed in the following:
Title
>-0.50 0.002 1.500 0.003 EMIN, DE, EMAX, 
Gauss-broadening(>de)
> 
5 
NUMBER OF DOS-CASES specified below
> 0 
1 total atom, 
case=column in qtl-header, label
> 1 
1 Atom1 tot > 1 
2 Atom1 s > 1 3 
Atom1 p
> 1 10 Atom1 f
and the head of case.qtlup file is:

Title

LATTICE CONST.= 6.8030 6.8030 10.7525 FERMI 
ENERGY= 0.50836
> 182 < NMAT < 209 
SPIN=2 NAT= 1 SO 
0
>JATOM 1 MULT= 2 ISPLIT= 4 
tot,0,1,PZ,PX+PY,2,DZ2,DX2Y2+DXY,DXZ+DYZ,3
>

Best Regards,
Kan






From: tarun maurya 
Sent: 2009-08-20 13:49:41 

To: erjunkan at mail.ustc.edu.cn
cc:
Subject:Re: [Wien] f-orbital of Tb 



>Dear Kan,
>
>Please write about the 
errors which appeared during run.
>
>also show your case.int 
file
>
>regards,
>
>tarun 
>On Thu, 20 Aug 2009 20:16:57 +0530 
wrote
>>
>Dear all,
>
>
>I am learning how to use wien2k for 
f-elements, and want to get the 
>projected DOS of f electrons. In the test 
calculations, I have selected 
>the compound: Tb metal.
>The space group of 
Tb is 194, P63/mmc. 
>After scf calculations and executing the x lapw2 -up -p, 
and x lapw2 -dn 
>-p, I write the case.inq 
as:
>
>****************************************************************
>SUMA 

>/FULL ( j=1/2 or 1/2,-1/2 and 1/2,1/2 
>extra)
>>DOSYM 
>/NOSYM ( 
symmetrization is/is not performed )
>>-9. 
>9. 
>( energy 

>window)
>>0.50836
>>1 
>( number of atoms for which the DOS are 
calculated)
>>1 
>3 
>( jatom latom (index of ineq. atom, orbital 
quantum number - 
>only one per 
atom)
>****************************************************************************
>
>and 
copy the case.cf_f_nonrel as case.cf1
>
>After all calculations, the 
resulted case.qtlup only show 10 columns, which 
>mean the 
tot,0,1,PZ,PX+PY,2,DZ2,DX2Y2+DXY,DXZ+DYZ,3,
>Thus, the problem is how can I 
get the projected DOS of f electrons of Tb 
>atoms?
>
>I am appreciated 
your help!
>
>Best 
Regards,
>Kan
>
>_______________________________________________
>Wien 
mailing 
list
>Wien at zeus.theochem.tuwien.ac.at
>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
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