Dear Prof. P. Blaha and wien2k users,<br><br>we are facing a strange kind of problem in 3*3*3 (2*2*2 case also)supercell calculation of<br>antiferromagnetic Cr. The system shows an error like this<br><br><pre>> 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)</pre><br><br>Though the system seems to be converging completely, the error comes at the last cycle. <br><br>The problem is only seen in the latest version of wien2k, there is no problem in the older version,<br>
even those had published. I have attached the struct file. My IFORT version is 11.1.072.<br><br>We are unable to figure out the reason behind it ? The shown case shows EF not accurate warnig,<br>but even if the warning is not there the problem arises at the end as shown. we have played with various input<br>
parameters like RMT, RKMAX, but problem still persists.<br><br>Any suggestions will be helpful.<br><br>Thank you and kind regards<br>Susanta<br><br><br><br><br>