[Wien] lapw2.def failed ???

[susanta mohanta]

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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