Hi, Everybody,
When I did the calculation of the interfical energy, I cannot tolerate the time-consuming process of the SCF. It took 14 hours to finish just one iteration, and there was over 90 iterations. My god! I want to know, if there are some keys in the setting to do the calculation of the interfacial energy? My setting is normal ?and almost accept all the recommendations which wien2k giving in every step. And the k-mesh is settted as 9*9*3, the model of the interface is 2 layers, just like AA|BB, without vacuum layer. The part of dayfile is as follows. Thank you! -- Best wishes! LI Yu Wuhan University of Sci. & Tech. _________________________ BTW: 1) I am running WIEN2k_11.1 (Release 5/4/2011) on a machine of type Dell OptiPlex 990 with operating system Ubuntu, fortran compiler ifort and math libraries Intel MKL. 2) Part of Dayfile: ****** ? ? start?(2013??01??18???????00:27:18 CST) with lapw0 (40/99 to go) ? ? cycle 1?(2013??01??18???????00:27:18 CST)?(40/99 to go) > ? lapw0?(00:27:18) 72.2u 0.8s 1:13.27 99.6% 0+0k 0+66936io 0pf+0w > ? lapw1 ?-c ??(00:28:31) 45496.0u 117.8s 12:43:02.35 99.6% 0+0k > 248+21723056io 2pf+0w > ? lapw2 -c ? ?(13:11:34) 1205.4u 135.2s 52:24.00 42.6% 0+0k 540041720+98032io > 360pf+0w > ? lcore(14:03:59) 0.2u 0.0s 0:00.34 91.1% 0+0k 1648+2528io 8pf+0w > ? mixer(14:04:00) 1.6u 0.7s 0:03.25 73.2% 0+0k 43616+102432io 32pf+0w :ENERGY convergence: ?0 0.001 0 :CHARGE convergence: ?0 0.0000 0 ec cc and fc_conv 0 1 1 ? ? cycle 2?(2013??01??18???????14:04:04 CST)?(39/98 to go) > ? lapw0?(14:04:04) 74.0u 0.8s 1:15.34 99.3% 0+0k 3128+66960io 15pf+0w > ? lapw1 ?-c ??(14:05:20) 46560.1u 120.5s 13:00:51.22 99.6% 0+0k > 4512+21706696io 20pf+0w > ? lapw2 -c ? ?(03:06:11) ?WARNING: EF not accurate, new > emin,emax,NE-min,NE-max -0.111909667935781 ? ?? ?-0.111909660688887 ? ? ? ?139.499985070752 ? ? ? ?139.500000328804 ? ?? 1203.7u 132.1s 50:20.90 44.2% 0+0k 539624728+98024io 303pf+0w > ? lcore(03:56:33) 0.2u 0.0s 0:00.35 77.1% 0+0k 1696+2528io 8pf+0w > ? mixer(03:56:34) 1.6u 0.7s 0:04.22 55.2% 0+0k 77672+102432io 41pf+0w :ENERGY convergence: ?0 0.001 0 :CHARGE convergence: ?0 0.0000 0 ec cc and fc_conv 0 1 1 ****** -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130123/a78b2eb2/attachment.htm>
