[Wien] Units in case.qtldn file
Rocquefelte
Xavier.Rocquefelte at cnrs-imn.fr
Thu May 21 18:45:15 CEST 2009
Dear Lukasz,
To clarify my answer: in your case you have 30 atoms. For a given energy
(0.46323 Ry for example) you will have 30 lines corresponding to the
atomic region of your cell and 1 additional line for the rest
(interstitial region).
If you sum up the 31 values contained in the third column you will not
obtain a number of electron but a percentage that should be 100%, for
one given energy (0.46323 Ry for instance), i.e. for one k-point.
In other words if you are using 40 k points in your irreducible
brillouin zone, you will have 40 energies in the qtl file and for each
energy you will have 30 lines giving the contribution of each atomic
sphere to this band at this energy (i.e. this k-point) and one
additional line for intertitial contribution to this band at this energy.
Regards
Xavier
Lukasz Plucinski a écrit :
> Let me provide more info. Below I paste my original mail and small part
> of my case.qtldn. In the data-part the 3rd column is the total charge,
> other columns its just projected on various orbitals. I understand the
> following:
>
> Sum of 3rd column (in the data part of the case.qtldn) for atoms 1-30
> its a total charge inside the sphere, the number 31 is a charge outside
> the sphere. Sum of 3rd column, for 1-31 gives 1.0000 -- which is simply
> one electron. Thus the numbers in 3rd column are the percentage of the
> electron related to the sphere (atom), k-point, and eigenvalue.
>
> Am I right ?
>
> Regards,
> Lukasz
>
>
> Fe-slab-001
>
>
> LATTICE CONST.= 5.4169 5.4169108.3380 FERMI ENERGY= 0.34815
> 1724 < NMAT < 1859 SPIN=2 NAT= 30 SO 0
> JATOM 1 MULT= 1 ISPLIT=-2 tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
> JATOM 2 MULT= 1 ISPLIT=-2 tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
> JATOM 3 MULT= 1 ISPLIT=-2 tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
> JATOM 4 MULT= 1 ISPLIT=-2 tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
> JATOM 5 MULT= 1 ISPLIT=-2 tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
> JATOM 6 MULT= 1 ISPLIT=-2 tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
> JATOM 7 MULT= 1 ISPLIT=-2 tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
> JATOM 8 MULT= 1 ISPLIT=-2 tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
> JATOM 9 MULT= 1 ISPLIT=-2 tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
> JATOM 10 MULT= 1 ISPLIT=-2 tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
> JATOM 11 MULT= 1 ISPLIT=-2 tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
> JATOM 12 MULT= 1 ISPLIT=-2 tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
> JATOM 13 MULT= 1 ISPLIT=-2 tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
> JATOM 14 MULT= 1 ISPLIT=-2 tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
> JATOM 15 MULT= 1 ISPLIT=-2 tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
> JATOM 16 MULT= 1 ISPLIT=-2 tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
> JATOM 17 MULT= 1 ISPLIT=-2 tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
> JATOM 18 MULT= 1 ISPLIT=-2 tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
> JATOM 19 MULT= 1 ISPLIT=-2 tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
> JATOM 20 MULT= 1 ISPLIT=-2 tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
> JATOM 21 MULT= 1 ISPLIT=-2 tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
> JATOM 22 MULT= 1 ISPLIT=-2 tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
> JATOM 23 MULT= 1 ISPLIT=-2 tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
> JATOM 24 MULT= 1 ISPLIT=-2 tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
> JATOM 25 MULT= 1 ISPLIT=-2 tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
> JATOM 26 MULT= 1 ISPLIT=-2 tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
> JATOM 27 MULT= 1 ISPLIT=-2 tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
> JATOM 28 MULT= 1 ISPLIT=-2 tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
> JATOM 29 MULT= 1 ISPLIT=-2 tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
> JATOM 30 MULT= 1 ISPLIT=-2 tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
> BAND: 1
> ....
> ....
> 0.46323 1 0.00779 0.00003 0.00001 0.00000 0.00000 0.00768 0.00133
> 0.00546 0.00000 0.00089 0.00003
> 0.46323 2 0.05701 0.00051 0.00003 0.00002 0.00001 0.05632 0.05604
> 0.00019 0.00000 0.00009 0.00008
> 0.46323 3 0.03604 0.00002 0.00000 0.00000 0.00000 0.03578 0.00406
> 0.03171 0.00000 0.00001 0.00008
> 0.46323 4 0.07950 0.00043 0.00004 0.00002 0.00002 0.07888 0.07809
> 0.00063 0.00000 0.00016 0.00009
> 0.46323 5 0.00689 0.00000 0.00001 0.00001 0.00000 0.00678 0.00035
> 0.00478 0.00000 0.00165 0.00003
> 0.46323 6 0.00857 0.00003 0.00004 0.00004 0.00000 0.00837 0.00555
> 0.00252 0.00000 0.00030 0.00010
> 0.46323 7 0.02944 0.00005 0.00001 0.00000 0.00001 0.02925 0.01372
> 0.01516 0.00000 0.00036 0.00005
> 0.46323 8 0.07609 0.00028 0.00001 0.00000 0.00001 0.07571 0.07410
> 0.00125 0.00000 0.00036 0.00005
> 0.46323 9 0.00884 0.00001 0.00002 0.00002 0.00000 0.00870 0.00202
> 0.00548 0.00000 0.00120 0.00004
> 0.46323 10 0.00846 0.00001 0.00004 0.00004 0.00000 0.00826 0.00269
> 0.00513 0.00000 0.00043 0.00010
> 0.46323 11 0.03792 0.00011 0.00000 0.00000 0.00000 0.03768 0.02541
> 0.01196 0.00000 0.00030 0.00005
> 0.46323 12 0.06477 0.00026 0.00001 0.00000 0.00001 0.06440 0.06168
> 0.00228 0.00000 0.00044 0.00005
> 0.46323 13 0.01027 0.00001 0.00003 0.00003 0.00000 0.01010 0.00216
> 0.00700 0.00000 0.00094 0.00006
> 0.46323 14 0.00891 0.00000 0.00003 0.00003 0.00000 0.00873 0.00000
> 0.00814 0.00000 0.00059 0.00008
> 0.46323 15 0.05344 0.00020 0.00001 0.00000 0.00001 0.05312 0.04664
> 0.00611 0.00000 0.00036 0.00005
> 0.46323 16 0.04853 0.00017 0.00001 0.00000 0.00001 0.04824 0.04151
> 0.00627 0.00000 0.00047 0.00005
> 0.46323 17 0.00661 0.00000 0.00003 0.00003 0.00000 0.00643 0.00005
> 0.00570 0.00000 0.00067 0.00008
> 0.46323 18 0.00933 0.00000 0.00002 0.00002 0.00000 0.00917 0.00031
> 0.00796 0.00000 0.00090 0.00006
> 0.46323 19 0.06886 0.00025 0.00001 0.00000 0.00001 0.06849 0.06475
> 0.00345 0.00000 0.00030 0.00005
> 0.46323 20 0.03695 0.00011 0.00001 0.00000 0.00001 0.03671 0.02609
> 0.01017 0.00000 0.00046 0.00005
> 0.46323 21 0.00528 0.00000 0.00004 0.00004 0.00000 0.00509 0.00044
> 0.00411 0.00000 0.00054 0.00010
> 0.46323 22 0.00945 0.00000 0.00002 0.00002 0.00000 0.00931 0.00053
> 0.00768 0.00000 0.00110 0.00004
> 0.46323 23 0.08013 0.00033 0.00001 0.00000 0.00001 0.07968 0.07771
> 0.00172 0.00000 0.00025 0.00006
> 0.46323 24 0.02956 0.00006 0.00000 0.00000 0.00000 0.02935 0.01291
> 0.01606 0.00000 0.00039 0.00005
> 0.46323 25 0.00874 0.00003 0.00004 0.00004 0.00000 0.00852 0.00614
> 0.00204 0.00000 0.00034 0.00010
> 0.46323 26 0.00588 0.00000 0.00001 0.00001 0.00000 0.00577 0.00008
> 0.00412 0.00000 0.00158 0.00003
> 0.46323 27 0.07355 0.00041 0.00003 0.00002 0.00001 0.07296 0.07184
> 0.00094 0.00000 0.00018 0.00009
> 0.46323 28 0.03548 0.00002 0.00000 0.00000 0.00000 0.03522 0.00492
> 0.03029 0.00000 0.00001 0.00008
> 0.46323 29 0.05791 0.00051 0.00002 0.00002 0.00000 0.05723 0.05690
> 0.00024 0.00000 0.00008 0.00008
> 0.46323 30 0.00825 0.00002 0.00000 0.00000 0.00000 0.00814 0.00158
> 0.00553 0.00000 0.00104 0.00003
> 0.46323 31 0.02156
> ....
> ....
>
> Lukasz Plucinski wrote:
>
>> Hello,
>>
>> I did spin-polarized Fe(100) slab calculation to get minority surface
>> states. I wrote a script to read case.qtldn and case.outputirdn to
>> plot only bands of the certain symmetry (because photoemission in my
>> geometry can only see even states). To see surface states nicely I
>> plot only these which have more than 0.2 total charge in case.qtldn
>> file (atom and k-resolved). Of course this "0.2" is an arbitrary
>> number, but for my particular case it produces nice and clear picture.
>>
>> My question is trivial, and most likely it has been answered many
>> times before:
>>
>> What are the units of this "0.2" number ? What are the units in the
>> case.qtldn file ?
>>
>> Lukasz
>>
>>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
More information about the Wien
mailing list