[Wien] optic, some wrong parameters
Pablo de la Mora
pm at hp.fciencias.unam.mx
Thu Aug 5 14:42:18 CEST 2010
Dear WIEN users
I am trying to calculate the plasma frequencies, so I calculate
x lapw2 -fermi
x optic
x joint
I have two comments in relation to the imput (<case>.inop) to the optic
program;
I find that the manual says for the imput (<case>.inop)
---------------- top of file: case.inop --------------------
99999 1 : NKMAX, NKFIRST
-5.0 2.0 18 : EMIN, EMAX, ***** NBvalMAX *****
2 : number of choices (columns in *symmat)
1 : Re xx
3 : Re zz
OFF : ON/OFF writes MME to unit 4
------------------- bottom of file -------------------------
The Usersguide says in reference to the second line;
nbvalmax *optional* input. Setting this to the number of occupied bands
(see case.output2) will reduce cpu-time of optics
(for large cases, MM only between occupied and
empty bands)
I find that this parameter is not optional, that is, if it is not put a
number the program stops! So, if one does not want to put the number
given in <case>.output2, what should one put? 99999?
Lines after 'OFF'
I find that I need to put extra lines after this line, otherwise the
program crashes!
Yours
Pablo de la Mora
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100805/198be07b/attachment.htm>
More information about the Wien
mailing list