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