This almost always means that the user (you) has set the IDFT problem up incorrectly -- GIGO.
Have you read the optimization notes at http://www.wien2k.at/reg_user/textbooks/ ? Do you have almost touching spheres, bad RKMAX, k-points etc? On Tue, Nov 2, 2010 at 1:53 AM, Saeed Bahramy <bahramy at riken.jp> wrote: > Dear all, > > I'm trying to do geometry minimization for ?atoms inside a hexagonal > unitcell. For all atoms, I have set RMT to 2.5 a.u. and the minimization has > been executed using the following command: > min_lapw -I -j "run_lapw -I -fc 1.0 -ec 0.0001 -i 40" > > After few steps, the job stops with the following warning message: > ?:WARNING you might have inconsistent Forces/Energies > > The forces in the case.scf_mini look like: > > > ****************************************************** > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? * MULTISECANT MIXING OPTIONS > ? ? ? ? ? ? ? ? ? * > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? * NFL Limit ? 0.100000 > ? ? ? ? ? ? ? ? ? * > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? * Diag Parm ? 0.000500 > ? ? ? ? ? ? ? ? ? * > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? * Standard Increase/Decrease > Bounds ? ? ? ? ? ? ? ? ?* > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? * Plane Wave SQRT Dynamic > Rescaling ? ? ? ? ? ? ? ? ?* > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? * Max Number of Memory Steps ? ?8 > ? ? ? ? ? ? ? ? ? ?* > > ****************************************************** > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? :PLANE: ?INTERSTITIAL TOTAL ? ? 16.38294 > DISTAN ?0.239D-05 % > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? :CHARG: ?CLM CHARGE ? TOTAL ? ? ?8.54710 > DISTAN ?0.270D-06 % > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?:REDuction and DMIX in Broyd: > ? ?1.1000 ? ?0.2000 > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? :INFO : ?Dynamic rescale ? 0.718D+00 > ?0.100D+01 ?0.500D+01 > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? :INFO : ?Number of Memory > Steps ? ?3 Skipping ? ?0 > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? :INFO : ?Bounds ? ? ? ? 0.304D-01 ?0.200D+00 > ?0.108D+00 ?0.304D-01 > ? ? ? ? ? ? ? ? ? ? ? ? ? ?:DIRM : ?MEMORY 3/8 RESCALE ?0.718 RED ?0.983 > PRED ?0.993 NEXT ?0.923 > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?:INFO : ?DMIXM and Projections > 0.304D-01 ?0.923D+00 > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?:DIRP : ?|BROYD|= 0.488D-06 |PRATT|= 0.725D-07 > ANGLE= ?41.0 DEGREES > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?:DIRB : ?|BROYD|= 0.495D-06 |PRATT|= 0.824D-07 > ANGLE= ?44.6 DEGREES > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? MSEC1 > MIXING SCHEME WITH 0.030 > > ..... > > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?:ENE ?: ********** TOTAL ENERGY IN Ry = > ? ?-115360.01623084 > > ? ? ? TOTAL FORCE IN mRy/a.u. = |F| ? ? Fx ? ? ? ? ? ? Fy ? ? ? ? ? ? Fz > ? ?with/without FOR > ? ? ? :FOR001: ? 1.ATOM ? ? ? ? 32.478 ? ? ? ? ?0.000 ? ? ? ? ?0.000 > 32.478 total forces > ? ? ? :FOR002: ? 2.ATOM ? ? ? ? ?0.094 ? ? ? ? ?0.000 ? ? ? ? ?0.000 > -0.094 total forces > ? ? ? :FOR003: ? 3.ATOM ? ? ? ? ?0.687 ? ? ? ? ?0.000 ? ? ? ? ?0.000 > ?0.687 total forces > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?TOTAL FORCE WITH RESPECT TO GLOBAL > CARTESIAN COORDINATES: > ? ? ? :FCA001: ? 1.ATOM ? ? ? ? ? ? ? ? ? ? ? ? 0.000 ? ? ? ? ?0.000 > 32.478 total forces > ? ? ? :FCA002: ? 2.ATOM ? ? ? ? ? ? ? ? ? ? ? ? 0.000 ? ? ? ? ?0.000 > -0.094 total forces > ? ? ? :FCA003: ? 3.ATOM ? ? ? ? ? ? ? ? ? ? ? ? 0.000 ? ? ? ? ?0.000 > ?0.687 total forces > > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?TOTAL FORCE WITH RESPECT TO THE > GLOBAL COORDINATE SYSTEM: > ? ? ? :FGL001: ? 1.ATOM ? ? ? ? ? ? ? ? 0.000000000 ? ? 0.000000000 > ?32.478000000 total forces > ? ? ? :FGL002: ? 2.ATOM ? ? ? ? ? ? ? ? 0.000000000 ? ? 0.000000000 > ?-0.094000000 total forces > ? ? ? :FGL003: ? 3.ATOM ? ? ? ? ? ? ? ? 0.000000000 ? ? 0.000000000 > 0.687000000 total forces > ?:WARNING you might have inconsistent Forces/Energies > > As you can see, the forces on atom #2 and #3 are quite small , The only > problem is atom #1 on which the total force is rather large. > > My initial case.inM is as follows > > PORT 2.00 0.35 ? ? ?# PORT/NEWT; ?tolf, Initial Trust Radius > 0.0 0.0 1.0 1.0 ? #Atom ? ?1 Generated by pairhess > 0.0 0.0 1.0 1.0 ? #Atom ? ?2 Generated by pairhess > 0.0 0.0 1.0 1.0 ? #Atom ? ?3 Generated by pairhess > > I have done additional calculations using NEW1 and NEWT methods, but so far > no success! No matter what method I use, the total force remains as large as > ~30 mRy/a.u.. > > The muffin tins are well separated from each other and there is sufficient > distance ?between them for atomic relaxation. > I'm wondering if somebody know how to fix this problem. > > Thanks, > Saeed Bahramy > > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter.
