[Wien] QTL
Doru Torumba
Doru.Torumba at fys.kuleuven.ac.be
Tue Mar 8 19:00:03 CET 2005
First we want to mention that the local rotation matrix is the unity matrix:
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
and the direction of magnetization is along the z-axis (in case.inso):
0. 0. 1. direction of magnetization (lattice vectors)
We send you now a detailed email to explain better our problem.
If we use SUMA and in the case.cf1-file we use stars for both up and down (6
stars for the a2u-t1u-t2u splitting) this is the output we get:
- case.qtl1 -up:
LATTICE CONST.= 5.91350 5.91350 5.91350 FERMI ENERGY= 1.08090
0 < NMAT < 0 SPIN=2 NATO 1
JATOM 1 MULT= 1 ISPLIT= 2 projected density of states
BAND: 1
-2.47596 1 1.00000 0.00000 0.00002 0.00001 0.00000****************
-2.47596
-2.46503 1 1.00000 0.00000 0.00003 0.00003 0.00000****************
-2.46503
-2.44952 1 1.00000 0.00001 0.00004 0.00004 0.00000****************
............
-2.31443
-2.31053 1 1.00000 0.00000 0.00000 0.00000 0.00034 0.00001 0.00035
-2.31053
-2.36510 1 1.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00000
-2.36510
-2.32488 1 1.00000 0.00000 0.00000 0.00000 0.00018****************
As you can see we have 6 columns instead of 3. And in the .outputq-file we
get a 14x14 matrix, which is unity matrix for up, while for down we have
some '*******' and also some imaginary components:
-case.outputq -up:
REAL:
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000********** 0.000000 0.000000 0.000000********** 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000********** 0.000000 0.000000 0.000000**********
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000********** 0.000000 0.000000 0.000000********** 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000********** 0.000000 0.000000 0.000000**********
IMAG:
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 60.504660
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000-60.504660 0.000000 0.000000 0.000000 0.000000
For dn, the file looks fine, also the .outputq-file contains a 7x7 matrix,
but the resulting f-DOS is (very) different from the one obtained with
lapw2.
-case.qtl1 -dn:
LATTICE CONST.= 5.91350 5.91350 5.91350 FERMI ENERGY= 1.08090
0 < NMAT < 0 SPIN=2 NATO 1
JATOM 1 MULT= 1 ISPLIT= 2 projected density of states
BAND: 1
-2.47596 1 1.00000 0.00000 0.00000 0.00000
-2.47596
-2.46503 1 1.00000 0.00000 0.00000 0.00000
-2.46503
-2.44952 1 1.00000 0.00000 0.00000 0.00000
-2.44952
-2.43343 1 1.00000 0.00000 0.00000 0.00000
..............
-2.32159 1 1.00000 0.00104 0.01557 0.01603
-2.32159
-2.31297 1 1.00000 0.00748 0.06098 0.08281
-2.31297
-2.37305 1 1.00000 0.03840 0.19104 0.29870
-case.outputq -dn:
REAL:
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000
IMAG:
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
- - - - - - - - - - - - - - - - - - - - - - -
Then, if we play with the '*' in the .cf1 file, for example by removing the
last 3 stars from the file (the ones for dn), the .qtl1 we get for up has
only 3 columns (although the matrix from .outputq-file is still 14x14) and
the f-DOS(up) is consistent with the one from lapw2.
-case.qtl1 -up:
LATTICE CONST.= 5.91350 5.91350 5.91350 FERMI ENERGY= 1.08090
0 < NMAT < 0 SPIN=2 NATO 1
JATOM 1 MULT= 1 ISPLIT= 2 projected density of states
BAND: 1
-2.47596 1 1.00000 0.00000 0.00002 0.00001
-2.47596
-2.46503 1 1.00000 0.00000 0.00003 0.00003
-2.46503
-2.44952 1 1.00000 0.00001 0.00004 0.00004
-case.outputq -up:
REAL:
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000********** 0.000000 0.000000 0.000000********** 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000********** 0.000000 0.000000 0.000000**********
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000********** 0.000000 0.000000 0.000000********** 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000********** 0.000000 0.000000 0.000000**********
IMAG:
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 60.504660
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000-60.504660 0.000000 0.000000 0.000000 0.000000
For dn we get the same results as in the case with all 6 stars in the .cf1
file:
-case.qtl1 -dn:
LATTICE CONST.= 5.91350 5.91350 5.91350 FERMI ENERGY= 1.08090
0 < NMAT < 0 SPIN=2 NATO 1
JATOM 1 MULT= 1 ISPLIT= 2 projected density of states
BAND: 1
-2.47596 1 1.00000 0.00000 0.00000 0.00000
-2.47596
-2.46503 1 1.00000 0.00000 0.00000 0.00000
-2.46503
-2.44952 1 1.00000 0.00000 0.00000 0.00000
..............
-2.32159 1 1.00000 0.00104 0.01557 0.01603
-2.32159
-2.31297 1 1.00000 0.00748 0.06098 0.08281
-2.31297
-2.37305 1 1.00000 0.03840 0.19104 0.29870
-case.outputq -dn:
REAL:
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000
IMAG:
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
- - - - - - - - - - - - - - - - - - -
Another possibility would be to remove the first 3 stars in the .cf1-file,
and keep the last 3 for dn.
In that case for up we get a qtl1 file with 3 columns, but with stars, and a
14x14 matrix in the .ouputq-file:
-case.qtl1 -up:
LATTICE CONST.= 5.91350 5.91350 5.91350 FERMI ENERGY= 1.08090
0 < NMAT < 0 SPIN=2 NATO 1
JATOM 1 MULT= 1 ISPLIT= 2 projected density of states
BAND: 1
-2.47596 1 1.00000 0.00002****************
-2.47596
-2.46503 1 1.00000 0.00006****************
-2.46503
-2.44952 1 1.00000 0.00009****************
..............
-0.88040 1 1.00000 0.00120 0.00000 0.00016
-0.88040
-0.69437 1 1.00000 0.00088 0.00033 0.00000
-0.69437
-0.73450 1 1.00000 0.00065****************
-case.ouputq -up:
REAL:
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000********** 0.000000 0.000000 0.000000********** 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000********** 0.000000 0.000000 0.000000 88.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000********** 0.000000 0.000000 0.000000********** 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 88.000000 0.000000 0.000000 0.000000 5.000000
IMAG:
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36.009798
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000-36.009798 0.000000 0.000000 0.000000 0.000000
For down we get no column in the qtl1 file:
-case.qtl1 -dn:
LATTICE CONST.= 5.91350 5.91350 5.91350 FERMI ENERGY= 1.08090
0 < NMAT < 0 SPIN=2 NATO 1
JATOM 1 MULT= 1 ISPLIT= 2 projected density of states
BAND: 1
-2.47596 1 1.00000
-2.47596
-2.46503 1 1.00000
-2.46503
-2.44952 1 1.00000
-case.outputq -dn:
REAL:
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000
IMAG:
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
- - - - - - - - - - - - - - -
Using FULL instead of SUMA we run into the same kind of problem for up:
extra columns in the .qtl1-file, 14x14 matrix in the .outputq-file...
-case.qtl1 -up:
LATTICE CONST.= 5.91350 5.91350 5.91350 FERMI ENERGY= 1.08090
0 < NMAT < 0 SPIN=2 NATO 1
JATOM 1 MULT= 1 ISPLIT= 2 projected density of states
BAND: 1
-2.47596 1 1.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000
0.00000 0.00000******** 0.00000 0.00000 0.00000******** 0.00000
-2.47596
-2.46503 1 1.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001
0.00001 0.00000******** 0.00000 0.00000 0.00000******** 0.00000
-2.46503
-2.44952 1 1.00000 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002
0.00002 0.00000******** 0.00000 0.00000 0.00000******** 0.00000
-case.outputq -up:
REAL:
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000********** 0.000000 0.000000 0.000000********** 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000********** 0.000000 0.000000 0.000000 88.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000********** 0.000000 0.000000 0.000000********** 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 88.000000 0.000000 0.000000 0.000000 5.000000
IMAG:
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36.009798
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000-36.009798 0.000000 0.000000 0.000000 0.000000
For dn we get nicely 7 columns and a 7x7 matrix. The projected DOS for
symmetry related orbitals is (almost) identical. And if we sum all these
contributions to the DOS we get exactly the same total f-DOS(dn) as using
SUMA (different from the DOS obtained with lapw2).
-case.qtl1 -dn:
LATTICE CONST.= 5.91350 5.91350 5.91350 FERMI ENERGY= 1.08090
0 < NMAT < 0 SPIN=2 NATO 1
JATOM 1 MULT= 1 ISPLIT= 2 projected density of states
BAND: 1
-2.47596 1 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
-2.47596
-2.46503 1 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
-2.46503
-2.44952 1 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
..............
-2.32864 1 1.00000 0.03779 0.01574 0.01574 0.00020 0.03779 0.01813
0.01813
-2.32864
-2.33019 1 1.00000 0.00680 0.00026 0.00026 0.00873 0.00680 0.00022
0.00022
-2.33019
-2.31383 1 1.00000 0.04486 0.03970 0.03970 0.00546 0.04486 0.02927
0.02927
-case.outputq -dn:
REAL:
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000
IMAG:
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
- - - - - - - - - - - - - - - - -
I hope I've made myself clear enough...
Best regards,
Doru Torumba
----- Original Message -----
From: "jan kunes" <kunes at yammer.ucdavis.edu>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Tuesday, March 08, 2005 4:04 PM
Subject: Re: [Wien] QTL
> Hi Doru,
>
> just a few suggestions.
> 1) Check the unitarity test (in case.qtlout). If the case.cf matrix is
> unitary the total 4f DOS should be the same as from lapw2.
> 2) Use the full mode as a test. You should see that the PDOS's for
> symmetry related orbitals are identical.
> 3) Check the local rotations matrices. The f orbital, on which you are
> making the projection are defined by a combination of local rotation
> matrix and case.cf file. As far as I remember the case with spin-orbit is
> a little bit tricky. The local z-axis should point along the spin
> quantization axis (define in case.inso). You can change the local rotation
> matrices in case.struct just for the qtl run to get correct results (don't
> forget to change them back if you want to continue with other
> calculations).
>
> Good luck
>
> Jan Kunes
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