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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120625/daca2f8c/attachment.htm> -------------- next part -------------- A non-text attachment was scrubbed... Name: Ga_Cr.struct Type: application/octet-stream Size: 8189 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120625/daca2f8c/attachment.dll> -------------- next part -------------- A non-text attachment was scrubbed... Name: Ga_Cr.in1 Type: application/octet-stream Size: 1927 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120625/daca2f8c/attachment-0001.dll>