Of course, when you want to get the relativistic splitting, you need to run
the corresponding program, which calculates spin-orbit contributions: lapwso
Furthermore, the qtl program needs a weight file, which is produced by lapw2.
x lapw1 -band -up -p (needs -band to know that it should read from
*.klist_band)
x lapw1 -band -dn -p
x lapwso -up -p does not need -band, because it reads
case.vectorup/dn, but -band does not hurt
x lapw2 -band -so -up -p -qtl (needs -band to know that there is no tetra-
k-mesh, produces weigth files)
x lapw2 -band -so -up -p -qtl ( and needs -so to use case.vectorsoup/dn)
x qtl -up -so -p (does not need -band)
a tip:
x qtl -h lists all possible options corresponding to the program qtl
x qtl -up -so -d produces upqtl.def and you can see which files are
needed/produced
Am 19.09.2013 19:19, schrieb Santu Baidya:
Dear wien2k users,
I am using wien2k version WIEN2k_12.1 (Release 22/7/2012) to calculate fatband
in relativistic basis | j,l,s,mj > . I have found in user guide that there is a
file
case.inq is to be modified and QSPLIT value should be changed accordingly in
the file.
What I did first
1) x lapw1 -band -up -p
2) modified case.inq file
3) then x qtl -up -p
After that I ran spaghetti but it is showing error in case.qtlup :
number of k-points read in case.vector= 111
error reading QTLs (inconsistent qtl-file):
band: 253 k-point: 112
execution continued without fat-bands ....
SPAGH END
0.310u 0.194s 0:00.50 100.0% 0+0k 0+14088io 0pf+0w
Can anyone tell me the exact procedure to calculate fatband in relativistic
basis.
Thanks in advance,
Santu Baidya
SRF, SMPMS
SNBNCBS
Kolkata
*"The happiest people do not always have the best of all,* * they simply appreciate
what they find on their way!!!" SANTU
*
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