[Wien] QTL
jan kunes
kunes at yammer.ucdavis.edu
Fri Mar 11 18:41:44 CET 2005
Dear Doru and Stefaan,
Sorry for delayed reply, I kept my message in the postponed mails by
mistake.
I am a bit confused what kind of calculation you want to do. Is it
qtl -so -up? If you use SOC you run qtl only with -up option since both
spin channels are treated at the same time. Now if you are interested
only in densities with definite spin your case.cf matrix should have block
diagonal form 7x7 for up the same 7x7 for down and zeros for the up-dn
mixing. The qtl notation is a bit confusing in that -up for spin-orbit
calculation only means that spin polarized input is expected (it does not
point to a particular spin channel). Also for SOC case you can see that
case.cf matrices are 14x14, i.e. both orbital q. n. (m) and spin enter the
index of these matrices. With SOC the density matrix (or occupation
matrix) has non-zero up/down elements and therefore it makes sense to also
for spin mixing combinations in DOS as well (typical case would be DOS
indexed with total moment J=5/2, 7/2).
Back to your case. Having 6 olumns in the output is o.k. 1-3 refer to up
DOS 4-6 to down DOS. Is there still any problem after this clarification?
Best wishes,
Jan
On Tue, 8 Mar 2005, Doru Torumba wrote:
> 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
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
--
***********************************************************************
Dr. Jan Kunes email: kunes at yammer.ucdavis.edu
Department of Physics Phone: (530) 752-0627
University of California Davis Fax: (530) 752-4717
Davis CA 95616
Home page: http://www.fzu.cz/~kunes
***********************************************************************
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