[Wien] help required

[arqum hashmi]

Thanks Prof Laurence
the out put of "grep -e :WARN *.scf" is this 


:WARN : RESULT OF INTEGRATION:  460.00002; SHOULD BE:  460.00000
:WARN : RESULT OF INTEGRATION:  460.00002; SHOULD BE:  460.00000

i think its ignorable


Thanks and Regards
Arqum Hashmi


________________________________
 From: Laurence Marks <L-marks at northwestern.edu>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
Sent: Thursday, March 15, 2012 7:04 PM
Subject: Re: [Wien] help required
 

Do "grep -e :WARN *.scf" & you will get more information.
---------------------------
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody else has thought"
Albert Szent-Gyorgi

On Mar 15, 2012 9:51 PM, "arqum hashmi" <arqumhashmi at yahoo.com> wrote:

Dear users
>
>
>i am runing one system spin polarized calculation with 50 atoms in unit cell and after initialization. i start scf calculation with energy and charge convergence criteria 0.0001.
>
>
>after that when i checked energy convergence it gives me this output
>
>
>hashumi at spin4:/data2/hashumi/WIEN2k/surface> grep :ENE surface.scf
>:ENE  : ********** TOTAL ENERGY IN Ry =       -55315.67384248
>:ENE  : ********** TOTAL ENERGY IN Ry =       -55314.24034583
>:ENE  : ********** TOTAL ENERGY IN Ry =       -55314.52132919
>:ENE  : ********** TOTAL ENERGY IN Ry =       -55316.48345901
>:ENE  : ********** TOTAL ENERGY IN Ry =       -55432.05989024
>:ENE  : ********** TOTAL ENERGY IN Ry =       -55430.52242887
>:ENE  : ********** TOTAL ENERGY IN Ry =       -55428.57990260
>:ENE  : ********** TOTAL ENERGY IN Ry =       -55437.52596792
>:ENE  : ********** TOTAL ENERGY IN Ry =       -55426.85161714
>:ENE  : ********** TOTAL ENERGY IN Ry =       -55427.41590069
>:ENE  : ********** TOTAL ENERGY IN Ry =       -55427.38273416
>:ENE  : ********** TOTAL ENERGY IN Ry =       -55426.92578091
>:ENE  : ********** TOTAL ENERGY IN Ry =       -55428.42583421
>:ENE  : ********** TOTAL ENERGY IN Ry =       -55427.66314614
>:ENE  : ********** TOTAL ENERGY IN Ry =       -55427.05242747
>:ENE  : *WARNING** TOTAL ENERGY IN Ry =       -55427.40781306
>:ENE  : ********** TOTAL ENERGY IN Ry =       -55426.86950455
>:ENE  : ********** TOTAL ENERGY IN Ry =       -55426.85763062
>:ENE  : ********** TOTAL ENERGY IN Ry =       -55426.94293458
>:ENE  : ********** TOTAL ENERGY IN Ry =       -55426.83774846
>:ENE  : ********** TOTAL ENERGY IN Ry =       -55428.34704833
> 
>
>
>My question is this in energy convergence why it indicate warning and what is the meaning of this warning.
>
>
>i will be very grateful to you.
>
>
>Best Regards
>Arqum Hashmi
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>Wien mailing list
>Wien at zeus.theochem.tuwien.ac.at
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>
>
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