[Wien] lapw2.def failed ???

[susanta mohanta]

thanks to both  Lyudmila Dobysheva and Gavin Abo for your suggestions. I am
trying these fixes.

with regards
susanta

On Mon, Jun 25, 2012 at 6:11 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

>  Did you apply the fix to $WIENROOT/SRC_lapw2/l2main.f?
>
> You might try and see if it resolves the error. The fix was described at:
>
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-May/017010.html
>
>
> On 6/24/2012 11:12 PM, susanta mohanta wrote:
>
> Dear Prof. P. Blaha and wien2k users,
>
> we are facing a strange kind of problem in 3*3*3 (2*2*2 case
> also)supercell calculation of
> antiferromagnetic Cr. The system shows an error like this
>
> >   stop error
>
> error: command   /home/mishra/wien2k/lapw2 uplapw2.def   failed
> 2.808u 0.184s 0:02.00 149.0%	0+0k 0+968io 0pf+0w
>   0.775463595415941        754.996137720228        755.043014519304
> >   lapw2 -up   	(23:58:22)  WARNING: EF not accurate, new emin,emax,NE-min,NE-max  0.775463587848595
> >   lapw1  -dn    	(23:57:00) 336.505u 3.180s 1:21.52 416.6%	0+0k 0+166840io 0pf+0w
> >   lapw1  -up    	(23:55:40) 338.905u 3.136s 1:19.75 428.8%	0+0k 0+166816io 0pf+0w
> :FORCE convergence: 1 1 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO
> >   lapw0 	(23:55:12) 27.109u 0.240s 0:27.37 99.8%	0+0k 0+7400io 0pf+0w
>
>     cycle 54 	(Sun Jun 24 23:55:12 IST 2012) 	(347/46 to go)
>
> :CHARGE convergence:  1 0.001 -.0000736
> :ENERGY convergence:  1 0.0001 .0000914500000000
> >   mixer 	(23:55:11) 1.240u 0.144s 0:00.56 246.4%	0+0k 0+14680io 0pf+0w
> >   lcore -dn	(23:55:11) 0.036u 0.008s 0:00.04 75.0%	0+0k 0+856io 0pf+0w
> >   lcore -up	(23:55:11) 0.036u 0.008s 0:00.04 75.0%	0+0k 0+856io 0pf+0w
> 61.439u 1.900s 0:16.99 372.7%	0+0k 0+4488io 0pf+0w
>   0.775465728942304        754.996318253305        755.043195022568
> >   lapw2 -dn   	(23:54:54)  WARNING: EF not accurate, new emin,emax,NE-min,NE-max  0.775465721374979
> 62.315u 2.016s 0:16.99 378.5%	0+0k 0+4488io 0pf+0w
>   0.775465728942304        754.996318253305        755.043195022568
> >   lapw2 -up   	(23:54:37)  WARNING: EF not accurate, new emin,emax,NE-min,NE-max  0.775465721374979
> >   lapw1  -dn    	(23:53:17) 334.468u 3.092s 1:19.74 423.3%	0+0k 0+166824io 0pf+0w
> >   lapw1  -up    	(23:51:57) 337.681u 2.816s 1:19.95 425.8%	0+0k 0+166832io 0pf+0w
> >   lapw0 	(23:51:30) 27.117u 0.260s 0:27.40 99.8%	0+0k 0+7400io 0pf+0w
>
>     cycle 53 	(Sun Jun 24 23:51:30 IST 2012) 	(348/47 to go)
>
>
>
> Though the system seems to be converging completely, the error comes at
> the last cycle.
>
> The problem is only seen in the latest version of wien2k, there is no
> problem in the older version,
> even those had published. I have attached the struct file. My IFORT
> version is 11.1.072.
>
> We are unable to figure out the reason behind it ? The shown case shows EF
> not accurate warnig,
> but even if the warning is not there the problem arises at the end as
> shown. we have played with various input
> parameters like RMT, RKMAX, but problem still persists.
>
> Any suggestions will be helpful.
>
> Thank you and kind regards
> Susanta
>
>
>
>
>
>
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