[Wien] problem encountered while calculating DOS- attention: Antoine

[Antoine Villesuzanne]

Sure ! Moreover your bands at such low energies are almost atomic-like, i.e.
extremely narrow. Which means that if you want to plot DOS for semi-core
states, you need to choose a very small DE parameter (0.002 Ryd. may be
larger than the band width for semi-core states...), unless tetra will miss
the bands and give a zero DOS value in that energy range. Try DE = 0.0002,
Gauss-Broadening = 0.0003, and decrease further until you see something
coming out.

If you really want to plot semi-core states...


Antoine Villesuzanne
----- Original Message ----- 
From: "SENAPATI, Laxmidhar" <senapl at berkeley.edu>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Wednesday, April 06, 2005 11:04 AM
Subject: [Wien] problem encountered while calculating DOS- attention: 
Antoine


> Hi,
>  After assigning label, I could run and get nothing in Dos. Though I have 
> non-zero numbers in the qtl files, but I get zero in dos1ev file. Could 
> let me know what is wrong in it.
>
> Thank
> Lax
>
>
>
> Hi,
>
> A label is needed for each line of case.int. (atom number, column number 
> in
> qtl, label)
>
>
>
> Antoine Villesuzanne
> Department of Chemistry
> North Carolina State University
> Raleigh, NC 27695-8204
> USA
> Tel (+1) 919-515-8919
> ----- Original Message -----
> From: "SENAPATI, Laxmidhar" <senapl at berkeley.edu>
> To: <wien at zeus.theochem.tuwien.ac.at>
> Sent: Tuesday, March 29, 2005 7:51 PM
> Subject: [Wien] problem encountered while calculating DOS
>
>
>> Hi,
>>    I was trying to find DOS and I encounter the following message. Could 
>> anyway tell me where I am making mistake.
>>
>> Thanks
>>
>> PGFIO-F-217/list-directed read/unit=5/attempt to read past end of file.
>>  File name = 2x2x1x1-25b.int    formatted, sequential access   record = 
>> 19
>>  In source file tetra.f, at line number 91
>> 0.000u 0.001s 0:00.00 0.0% 0+0k 0+0io 149pf+0w
>>
>>
>> The following levels are for the 9 atoms and from the header file of 
>> case.qtlup
>>
>> ATOM  1  tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
>>  ATOM  2  tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
>>  ATOM  3  tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
>>  ATOM  4  tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
>>  ATOM  5  tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
>>  ATOM  6  tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
>>  ATOM  7  tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
>>  ATOM  8  tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
>>  ATOM  9  tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
>>
>>
>> The file case.int
>>
>> itle
>>  -7.50 0.002 2.500 0.003   EMIN, DE, EMAX, Gauss-broadening(>;de)
>>    13                      NUMBER OF DOS-CASES specified below
>>     0    1   total         atom, case=column in qtl-header, label
>>     9    1   Co tot
>>     9    2   Co s
>>     9    3   Co p
>>     9    4   Co
>>     9    5   Co
>>     9    6   Co
>>     9    7   Co
>>     9    8   Co
>>     9    9   Co
>>     9   10  Co
>>     9   11  Co
>>     9   12  Co
>>
>
>
>
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