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

[Gavin Abo]

It might be a program bug.

In your qtl file for JATOM  1, you have

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),

This line has 95 characters.

 From the error message, you have the following line with only 45 
characters:

tot,s,p,pxy,pz,d,dz2,d(x2-y2),d(yz+xz),dxy,f,

It seems to me that the problem is probably because the "text" variable 
is not large enough to hold the 95 characters.  So you likely have to 
change the number of characters from 45 to something equal to or greater 
than 95 in the following lines of code:

character*45 text        <= In SRC_tetra/parsetext.f

CHARACTER*45,allocatable :: TEXT(:)        <= In SRC_tetra/tetra.f

Can you change 45 to 95 in the two lines, recompile, run tetra again, 
and let us know what happens?

On 1/24/2014 12:33 PM, César de la Fuente wrote:
> Hi, again.
>
> Now, I guess what it is happening with my problems to obtain PDOS for
> f-sates of a Cerium compound....
>
> PDOS of f states are corrected calculated  by tetra from qtl as user_guide
> indicates, but we cannot use w2web server and its dosplot command to
> generate a plot of them. They must be plotted in other place, for example
> using origin in another computer or the same gnuplot from command line.  For
> some reason, w2web doesn't see them , maybe a problem related with
> "parsetext" warning commented by tetra online comments . Certainly, w2web
> and dosplot can see other PDOS, but nowadays, not those coming from
> f-states.
>
> Sincerely,
> Cesar
>
>
>
> -----Mensaje original-----
> De: wien-bounces at zeus.theochem.tuwien.ac.at
> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de César de la
> Fuente
> Enviado el: viernes, 24 de enero de 2014 11:40
> Para: 'A Mailing list for WIEN2k users'
> Asunto: [Wien] RV: how calculate PDOS for f-states
>
> 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).