[Pw_forum] Why does dos.x look for evc.dat files?

[J. D. Burton]

Greetings,

 

I'm trying to run dos.x (using v4.2.1) but it keeps coming up with an iotk
error that it can't find any evc.dat files in the K* directories of
prefix.save. Since the cell is pretty big I deleted the evc.dat files some
time ago (after I calculated the projected LDOS) so my admin wouldn't
complain about using so much hard-drive space. I just wanted to do a quick
calculation of the total DOS calculation with a smaller degauss.

 

1.       Why would a calculation of the *total* DOS, not projected LDOS,
want the eigenvectors?? The total DOS should only depend on the eigenvalues,
k-point weights and a gaussian smearing factor.

2.       Is there a way to get around this without having to recalculate the
eigenvectors? I thought I could just delete any references to the evc.dat
files in data-file.xml, but that just came up with another iotk read error.

 

I know I can just grab the eigenvalues and weights and do this myself (just
add up a series of properly weighted gaussians, one at each eigenvalue) .
but that seems to defeat the purpose of having a standardized code. J

 

Cheers,

J. D.

 

************************************

J. D. Burton, Ph.D.

jdburton1 at gmail.com

University of Nebraska Lincoln

Physics and Astronomy

Office Ph. (402) 472 2499

Mobile Ph. (402) 419 9918

310A Jorgensen Hall

CV: http://tinyurl.com/2avltsc

************************************

"The job of a scientist is to generate wrong ideas as fast as possible."

-- Murray Gell-Mann

 

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