[Wien] RV: how calculate PDOS for f-states

[César de la Fuente]

Sorry, I've done a mistake sending the email to "wien2k-bounces" instead of
"mailing list of wien2k".

-----Mensaje original-----
De: César de la Fuente [mailto:cesar at unizar.es] 
Enviado el: viernes, 24 de enero de 2014 11:24
Para: 'wien-bounces at zeus.theochem.tuwien.ac.at'
Asunto: how calculate PDOS for f-states

Dear Sirs,


I need some help to get the PDOS in a compound with Cerium. I m using
wien2k_13.1.

----------------------

I use qtl program to calculate partial charges under GGA+U+SOC with the
following input:
*.inq

-9.0   3.0           Emin  Emax
   4                 number of atoms
   1   3  0  0       iatom,qsplit,symmetrize,locrot
4   0  1  2  3       nL, l-values
   2  -2  0  0       iatom,qsplit,symmetrize,locrot
3   0  1  2          nL, l-values
   3  -2  0  0       iatom,qsplit,symmetrize,locrot
2   0  1             nL, l-values
   4  -2  0  0       iatom,qsplit,symmetrize,locrot
2   0  1             nL, l-values

Then the output of qtl, *.qtl* file, is heading bay the next lines:

LATTICE CONST.=  8.1848  8.1848 20.4831   FERMI ENERGY=   0.61221
  567 <; NMAT <;  607   SPIN=2   NAT=  4      SO 2 KLmax 15
 JATOM  1  MULT= 1  ISPLIT= 3
tot,s,p,pxy,pz,d,dz2,d(x2-y2),d(yz+xz),dxy,f,A2,[x(T1)+y(T1)],z(T1),[ksi(T2)
+eta(T2)],zeta(T2),

 JATOM  2  MULT= 1  ISPLIT= 3  tot,s,p,pxy,pz,d,dz2,d(x2-y2),d(yz+xz),dxy,

 JATOM  3  MULT= 1  ISPLIT= 3  tot,s,p,pxy,pz,

 JATOM  4  MULT= 2  ISPLIT= 2  tot,s,p,px,py,pz,

 BAND    1
  -4.42476  1 0.00000    0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
  -4.42476  2 0.49324    0.00000 0.49324 0.32361 0.16963 0.00000 0.00000
0.00000 0.00000 0.00000
  -4.42476  3 0.00000    0.00000 0.00000 0.00000 0.00000
  -4.42476  4 0.00017    0.00001 0.00017 0.00000 0.00016 0.00000
  -4.42476  5 0.50659
.....

Then I use tetra with the following  int-file
-----------------------
*.int

 -2.00 0.002 3.500 0.003  # EMIN, DE, EMAX, Gauss-broadening(>;de)
 20    G   0.01           # NUMBER OF DOS-CASES below, G/L/B broadening (Ry)
    0    1   total        # atom, case=column in qtl-header, label
    1    1   Atom1 tot  
    1    2   Atom1 s
    1    3   Atom1 p
    1    4
    1    5
    1    6   Atom1 d
    1    7
    1    8
    1    9
    1   10
    1   11   Atom1 f
    1   12   Atom1 f_A2
    1   13   Atom1 f_x+y
    1   14   Atom1 f_z
    1   15   Atom1 f_x+y
    1   16   Atom1 f_z
    2    1   Atom2 tot
    3    1   Atom3 tot
    4    1   Atom4 tot 

--------------------------------------------------------

But the interactive output of tetra in w2web says that 

using broadening method instead of TETRA           1  9.9999998E-03
  9.9999998E-03
 atom           1  column          12  not found in parsetext:
 tot,s,p,pxy,pz,d,dz2,d(x2-y2),d(yz+xz),dxy,f,
 atom           1  column          13  not found in parsetext:
 tot,s,p,pxy,pz,d,dz2,d(x2-y2),d(yz+xz),dxy,f,
 atom           1  column          14  not found in parsetext:
 tot,s,p,pxy,pz,d,dz2,d(x2-y2),d(yz+xz),dxy,f,
 atom           1  column          15  not found in parsetext:
 tot,s,p,pxy,pz,d,dz2,d(x2-y2),d(yz+xz),dxy,f,
 atom           1  column          16  not found in parsetext:
 tot,s,p,pxy,pz,d,dz2,d(x2-y2),d(yz+xz),dxy,f,
-------------------------------------------------------------------------

Tetra cannot handle PDOS of "f states"? How I can calculate PDOS with
wien2k?
 

Dr. César de la Fuente.
Depto. de Física de la Materia Condensada.
Edificio Torres-Quevedo
EINA-Universidad de Zaragoza.
C/María de Luna 3, 50018-Zaragoza (SPAIN).


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