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 > > > > > > > _______________________________________________ > Wien mailing listWien at > zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120625/5f65bfce/attachment.htm>