[Wien] about information after scf cycle

[L. D. Marks]

This is some debugging output (which at some stage should probably be
removed). It is printing out the status (true=1,false=0) of some flags
which are used to check the convergence. For instance, I think 0 1 1
means that the energy has not, but the charge and forces have. Ignore it.

On Wed, 11 May 2005, Dariusz Chrobak wrote:

> Dear Wien users,
>
> could anybody tell me what mean the following information at the end of
> the scf cycle:
>
>     cycle 1 	(śro maj 11 11:11:19 CEST 2005) 	(20/20 to go)
>
> >   lapw0 	(11:11:19) 13.066u 0.122s 0:13.19 99.9%	0+0k 0+0io 0pf+0w
> >   lapw1   	(11:11:32) 158.330u 9.277s 2:47.77 99.8%	0+0k 0+0io 0pf+0w
> >   lapw2 	(11:14:20) 98.324u 2.725s 1:41.15 99.8%	0+0k 0+0io 0pf+0w
> >   lcore	(11:16:01) 0.169u 0.011s 0:00.17 100.0%	0+0k 0+0io 0pf+0w
> >   mixer	(11:16:01) 0.982u 0.080s 0:01.03 102.9%	0+0k 0+0io 0pf+0w
> :ENERGY convergence:  0 0.0001 0
> :CHARGE convergence:  0 0.0000 0
> ec cc and fc_conv 0 1 1                <----- ???
>
> I'm using ifc7.1, mkl70 and newest version of the Wien package.
>
> Best regards
> D.Chrobak
>
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-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L - marks @ northwestern . edu
http://www.numis.northwestern.edu
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