Hi, >From the first ourput file, I found the following lines:
outcoor: Final (unrelaxed) atomic coordinates (fractional): -0.00005348 0.49985936 0.49676159 1 1 C ... ... which means your first run is not converged. Best, Chun > Hi Siesta folks, > > I wonder if somebody can give me a hint about how to restart from > density matrix generated at a lower kpoint set. I took a simple > example of silicon carbide-nitride to demonstrate the problem. > > First of all, I run geometry optimization at gamma point using the > input file Si2CN4.fdf (attachment). The output for this run you can > see in output1.log file. > Now I take files ceramic.CG, ceramic.DM and ceramic.XV from gamma > point run and setup another simulation where k-sampling is 4x2x4. > The following changes have been made to Si2CN4.fdf: > > MD.NumCGsteps 0 > MD.UseSaveXV T > MD.UseSaveCG T > DM.UseSaveDM T > DM.MixSCF1 T > MaxSCFIterations 0 > > %block kgrid_Monkhorst_Pack > 4 0 0 0.0 > 0 2 0 0.0 > 0 0 4 0.0 > %endblock kgrid_Monkhorst_Pack > > Output of the run with a higher kpoints has large atomic forces on > some atoms, what indicates that density matrix has > non-consistent data (full output in the file output1_4x2x4). > > Am I doing something wrong? Where is the catch? > > siesta: Atomic forces (eV/Ang): > siesta: 1 2.317829 23.272352 -0.184196 > siesta: 2 -4.781680 41.922932 0.808236 > siesta: 3 0.094806 -0.139280 1.621746 > siesta: 4 8.002834 69.587296 2.341780 > siesta: 5 -1.288002 -8.407007 -1.907456 > siesta: 6 -7.220729 4.432225 14.978416 > siesta: 7 4.520995 -1.714879 11.935076 > siesta: 8 4.747628 -4.123018 7.092739 > siesta: 9 -4.009865 9.527266 7.324178 > siesta: 10 -3.822497 -22.299940 -2.265516 > siesta: 11 1.828340 -29.266963 -4.327223 > siesta: 12 5.854673 -28.756784 -4.665025 > siesta: 13 -3.615627 23.764781 -1.472908 > siesta: 14 3.512788 -24.591626 -1.517415 > siesta: 15 1.060980 -5.722265 0.855264 > siesta: 16 0.741338 -0.062121 9.799283 > siesta: 17 -1.379791 -0.654582 14.161918 > siesta: 18 -4.012675 -0.552881 12.470952 > siesta: 19 3.747949 -0.198465 11.466282 > siesta: 20 -7.703283 -59.798647 -3.272396 > siesta: 21 7.239848 -0.696221 -10.859396 > siesta: 22 -3.416753 9.754062 -7.922024 > siesta: 23 -4.963762 -0.880779 -7.061494 > siesta: 24 3.234729 12.479415 -5.571744 > siesta: 25 2.512698 -1.670932 -6.844461 > siesta: 26 -2.612930 -0.070914 -8.507862 > siesta: 27 -0.273650 -9.408214 -16.537933 > siesta: 28 -0.315865 4.294655 -11.942198 > > -- > Thanks, > Max
