I would suggest doing the "cp $WIENROOT/SRC_templates/case.cf_d_eg_t2g
case.cf2" again as maybe the pr and ^@ characters got added to the file
when you edited the case.cf2. On the other hand, if you accidentally
edited case.cf_d_eg_t2g, you would need to extract the original again
from WIEN2k_19.1.tar.
I ran a quick test and looks like you should be able to change the
labels in case.qtltext by changing the first line in case.cf* as shown
below:
username@computername:~/wiendata/TiC$ cat TiC.inq
-9.0 3.0 Emin Emax
2 number of atoms
1 6 0 0 iatom,qsplit,symmetrize,locrot
1 2 nL, l-values
2 -2 0 0 iatom,qsplit,symmetrize,locrot
1 0 nL, l-values
username@computername:~/wiendata/TiC$ cp
$WIENROOT/SRC_templates/template.cf_d_eg_t2g TiC.cf1
username@computername:~/wiendata/TiC$ head -1 TiC.cf1
# eg t2g
username@computername:~/wiendata/TiC$ x qtl
STOP QTL END
0.2u 0.0s 0:00.32 100.0% 0+0k 0+648io 0pf+0w
username@computername:~/wiendata/TiC$ cat TiC.qtltext
Ordering of DOS in QTL file for: TiC
atom 1 ordering of projected DOS
d,eg,t2g user's splitting
atom 2 ordering of projected DOS
s,
Data for interstital DOS correspond to atom index 3
username@computername:~/wiendata/TiC$ gedit TiC.cf1
username@computername:~/wiendata/TiC$ head -1 TiC.cf1
# mylabel t2g
username@computername:~/wiendata/TiC$ x qtl
STOP QTL END
0.2u 0.0s 0:00.32 96.8% 0+0k 0+648io 0pf+0w
username@computername:~/wiendata/TiC$ cat TiC.qtltext
Ordering of DOS in QTL file for: TiC
atom 1 ordering of projected DOS
d,mylabel,t2g user's splitting
atom 2 ordering of projected DOS
s,
Data for interstital DOS correspond to atom index 3
On 3/28/2020 12:50 AM, Wasim Raja Mondal wrote:
This is the output of my case.qtltext which is wrong with the *.
Ordering of DOS in QTL file for: blebleble
atom 1 ordering of projected DOS
s,
p,px,py,pz, real basis
atom 2 ordering of projected DOS
d,pr,pr, pr,pr, user's splitting
pr,pr,
^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@
d,pr,pr, pr,pr, user's splitting
Data for interstital DOS correspond to atom index 3
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