Dear QE users, I have query on relaxation of a scattering region for transport calculation. For correct orientation of atomic cluster with respect to electrode i am trying to relax geomerty of one electrode and the cluster.
In that i am getting total force like this. Force after 0.043 Ry/atom increases for further run and again gets minimized.Also the electrode geometry gets disturbed during relax run. ? ?? ? ? ?Total force =???? 0.163314???? Total SCF correction =???? 0.003941 ???? Total force =???? 0.125471???? Total SCF correction =???? 0.005357 ???? Total force =???? 0.085067???? Total SCF correction =???? 0.004701 ???? Total force =???? 0.104413???? Total SCF correction =???? 0.006980 ???? Total force =???? 0.093364???? Total SCF correction =???? 0.003076 ???? Total force =???? 0.075079???? Total SCF correction =???? 0.006201 ???? Total force =???? 0.085768???? Total SCF correction =???? 0.005715 ???? Total force =???? 0.085483???? Total SCF correction =???? 0.008520 ???? Total force =???? 0.076157???? Total SCF correction =???? 0.005427 ???? Total force =???? 0.056188???? Total SCF correction =???? 0.004209 ???? Total force =???? 0.044096???? Total SCF correction =???? 0.003358 ???? Total force =???? 0.043442???? Total SCF correction =???? 0.006834 ???? Total force =???? 0.056687???? Total SCF correction =???? 0.006438 ???? Total force =???? 0.054377???? Total SCF correction =???? 0.007756 ???? Total force =???? 0.059230???? Total SCF correction =???? 0.002810 ???? Total force =???? 0.057023???? Total SCF correction =???? 0.007382 ???? Total force =???? 0.056702???? Total SCF correction =???? 0.004824 ???? Total force =???? 0.051601???? Total SCF correction =???? 0.004217 ? What could be the possible reason for this? ? ? Mudra R Dave Junior Research Fellow Theoretical Condensed Matter Physics Group, M S University of Baroda, Vadodara,Gujarat. India -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140127/032d2df3/attachment.html
