[Wien] QTL
Stefaan Cottenier
stefaan.cottenier at fys.kuleuven.ac.be
Sat Mar 12 10:59:28 CET 2005
Hello Jan,
Thanks for your clarification. It looks like we're close to
understanding it now :
> 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.
Yes, that's what we want to do.
> 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?
Partly. Although we understand now that having 6 columns is the desired
behaviour, there are still '*****' entries in the output from qtl -so -up :
>>- 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****************
This is either a harmless problem with the output format (f-dn DOS very
large), or garbage output that does not fit into the default format.
Let's hope for the first reason... OK, we will print the numbers with
different formatting, and check this also for other cases. We will let
you know the result.
Thanks,
Stefaan
>>
>>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
>>
>
>
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