[Wien] Units in case.qtldn file
Rocquefelte
Xavier.Rocquefelte at cnrs-imn.fr
Thu May 21 18:57:31 CEST 2009
Dear Lukasz,
Just a last comment, in the qtl file each band will contain one
electron. Then, you can better understand the structure of this file.
N * M * (I + 1) lines with N bands, described based on M k-points
(i.e. leading to the band dispersion), for I atoms and 1 interstitial
region.
With my best regards
Xavier
Rocquefelte a écrit :
> 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
>>>
>>>
>>>
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>>
>>
>
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