[Wien] RV: how calculate PDOS for f-states
César de la Fuente
cesar at unizar.es
Fri Jan 24 20:33:18 CET 2014
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).
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