[WIEN]A Question about QTL

[Jiang Jun]

Dear all:
  I have met a problem that is similar to the one refered by Mr.Chiung-Yuan 
Lin Dec.2 2005 in this mail list.
  I want to calculate the partial DOS of 3d for different m's (m=-2,-
1,...,2). In order to do that I copy case.cf_d_nonrel from SRC_templates and 
rename it to case.cf1.Here is case.inq as follow:
SUMA        /FULL
DOSYM       /NOSYM
-5 1.5
0.48349
1
1 2


Then I ran the command x qtl -up and the program output the 
files:case.qtl1,case.outputq.

case.qtl1 (The first lines of this file):
case 
name                                                                          
 
 LATTICE CONST.= ****** ****** ******   FERMI ENERGY=   0.48349
    0 < NMAT <    0   SPIN=2   NATO= 1
 JATOM= 1  MULT= 1  ISPLIT= 2  projected density of states                  
 BAND:   1
  -2.56309  1 1.00000    0.00000 0.00000
  -2.56309
  -2.56307  1 1.00000    0.00000 0.00000
  -2.56307
  -2.56304  1 1.00000    0.00000 0.00000
  -2.56304
  -2.56299  1 1.00000    0.00000 0.00000
  -2.56299
......................
......................
BAND:   2
......................
......................


   After changing "case.qtlup" to "case.qtlup1" in uptetra.def,I run tetra
uptetra.def.It reads on sreen 
"PGFIO-F-231/formatted read/unit=4/error on data conversion.
 File name = CaB6_sp.qtl1    formatted, sequential access   record = 5
 In source file tetra.f, at line number 143"

   I think there Must Be something wrong in case.qtlup1 for comparing with 
case.qtlup(see below) producted by command "lapw2 -qtl -up",but what is the 
cause and where is it?In other words,Where should be corrected in 
CaB6_sp.qtl1.

   Under the direction of the usersguide,there are three types of input for 
QTL.Besides case.inq,case.cf$iatom,maybe I have to reset the local roration 
matrix properly.Looking through case.outputq carefully,the local roration 
matrix seems need nothing to be changed.so I suspect that case.cf1 cause this 
problem.

   My question is whether we need to do anything other change to these 
case.cf1, except that copy its content from case.cf_d_nonrel and edit * in 
front of some sepcial row?

   I find Professor Stefaan Cottenier said in his letter for Mr.Chiung-Yuan 
Lin "... as far as I remember the matrix you are refering to is a 5x5 
_complex_ matrix..." But it seems to be nothing about my problem.

   Any good advice is warmly expected.Thank you greatly for your patient.
   Best wishes!
                                              Yours sincerely Jun




case.qtlup (The first lines of this file, this is a correct input for TETRA):
case name

 LATTICE CONST.= ****** ****** ******   FERMI ENERGY=   0.48349
  735 < NMAT <  771   SPIN=2   NATO= 2      SO 0
 JATOM  1  MULT= 1  ISPLIT= 2  tot,0,1,2,D-eg,D-t2g,3                       
 JATOM  2  MULT= 6  ISPLIT= 2  tot,0,1,2,D-eg,D-t2g,3                       
 BAND:   1
  -2.56309  1 0.99710    0.99710 0.00000 0.00000 0.00000 0.00000 0.00000
  -2.56309  2 0.00003    0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
  -2.56309  3 0.00287
  -2.56307  1 0.99712    0.99712 0.00000 0.00000 0.00000 0.00000 0.00000
  -2.56307  2 0.00003    0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
  -2.56307  3 0.00286
......................
......................
BAND:   2
......................
......................
----
    Welcome to Rarelab in PKU (http://hpsv.pku.edu.cn)
    Welcome to Rarelab BBS    (http://bbs.chem.pku.edu.cn)