Dear Wien2k users, I am trying to do a structure optimization of a supercell with 12 atoms with RMT=2.50. The test.inM is
PORT 2.00 0.35 # PORT/NEWT; tolf, Initial Trust Radius 1.0 1.0 0.0 1.0 #Atom 1 Generated by pairhess 1.0 1.0 0.0 1.0 #Atom 2 Generated by pairhess 1.0 1.0 0.0 1.0 #Atom 3 Generated by pairhess 1.0 1.0 0.0 1.0 #Atom 4 Generated by pairhess 1.0 1.0 0.0 1.0 #Atom 5 Generated by pairhess 1.0 1.0 0.0 1.0 #Atom 6 Generated by pairhess I use the command min -j 'run_lapw -I -i 60 -fc 1.0 -p' When I do grep -e:ENE *mini [sghosh at hn1 test]$ grep :ENE *mini :ENE : ********** TOTAL ENERGY IN Ry = -288687.38280985 :ENE : ********** TOTAL ENERGY IN Ry = -288687.41040108 :ENE : ********** TOTAL ENERGY IN Ry = -288687.41943015 :ENE : ********** TOTAL ENERGY IN Ry = -288687.42006970 :ENE : ********** TOTAL ENERGY IN Ry = -288687.42011457 :ENE : ********** TOTAL ENERGY IN Ry = -288687.42012436 :ENE : ********** TOTAL ENERGY IN Ry = -288687.42012600 [sghosh at hn1 test]$ grep -e:FGL001 *mini :FGL001: 1.ATOM -2.100400279 8.650799860 0.000000000 to tal forces :FGL001: 1.ATOM -3.539157150 -2.589578575 0.000000000 to tal forces :FGL001: 1.ATOM -2.975663287 -7.408831644 0.000000000 to tal forces :FGL001: 1.ATOM -2.989519694 -7.864759847 0.000000000 to tal forces :FGL001: 1.ATOM -2.789756501 -7.632878250 0.000000000 to tal forces :FGL001: 1.ATOM -2.884441945 -7.466220972 0.000000000 to tal forces :FGL001: 1.ATOM -2.867121437 -7.465560718 0.000000000 to tal forces [sghosh at hn1 test]$ When I do grep -e:FGL 002 *mini, I get [sghosh at hn1 test]$ grep -e:FGL002 *mini :FGL002: 2.ATOM 7.298862103 1.263431052 0.000000000 to tal forces :FGL002: 2.ATOM -0.719378435 -3.922689218 0.000000000 to tal forces :FGL002: 2.ATOM -1.617735454 -3.306867727 0.000000000 to tal forces :FGL002: 2.ATOM -0.443405007 -2.853702503 0.000000000 to tal forces :FGL002: 2.ATOM -1.278253496 -2.806126748 0.000000000 to tal forces :FGL002: 2.ATOM -1.547298721 -3.142649361 0.000000000 to tal forces :FGL002: 2.ATOM -1.563464529 -3.132732264 0.000000000 to tal forces [sghosh at hn1 test]$ At the end, I get the following message Summary of lapw2para: icn24 user=538.545 wallclock=37914.4 icn25 user=559.584 wallclock=37303 3.805u 3.444s 1:29.85 8.0% 0+0k 0+0io 0pf+0w > lcore (21:51:57) 0.064u 0.028s 0:00.23 34.7% 0+0k 0+0io 0pf+0w > mixer (21:51:57) 0.189u 0.299s 0:00.52 90.3% 0+0k 0+0io 0pf+0w :ENERGY convergence: 0 0 .0000001500000000 :CHARGE convergence: 0 0.0000 .0002126 ec cc and fc_conv 1 1 1 > stop > mini (21:51:58) 0.037u 0.011s 0:00.05 80.0% 0+0k 0+0io 0pf+0w :WARNING: Step size reduced due to overlapping spheres -- check RMT * stop error Can anybody suggest what the problem is and how it can be sorted out? Thanks and regards Suddhasattwa -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120518/e21a9587/attachment-0001.htm>