Hello everyone,
I have a lot of problems converging the DM of a structure where I force antiparallel magnetization in the two Ni leads, and have a scattering region made of non-magnetic material. I force the AP magnetization by using %block DM.InitSpin. I wonder if the DM.Tolerance criterion is a stricter convergence criterion than DM.Energy.Tolerance. I suspect that if I were to use Energy convergence instead of DM, convergence it would be faster, since the energy is variational whereas the elements of DM are not. Am I correct? Even so, I don't know if I can bypass the DM.Tolerance tag. The manual tells me that DM.Energy.Tolerance is used in addition to DM.Tolerance, not instead of. In my calculations I have tried to decrease the DM.tolerance from the default 1e-4 to 0.0009 hoping that it would help me handle the system, in addition to other scf related tags as given below, to no avail. Below are the values for the last cycles of the scf iteration, before the program exits because the max.number of SCF iterations is reached. siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1486 -13262.5643 -13262.5643 -13262.5643 0.0271 -5.2142 siesta: 1487 -13262.5674 -13262.5673 -13262.5673 0.0272 -5.2149 siesta: 1488 -13262.5665 -13262.5665 -13262.5665 0.0272 -5.2140 siesta: 1489 -13262.5676 -13262.5675 -13262.5675 0.0272 -5.2150 siesta: 1490 -13262.5657 -13262.5658 -13262.5658 0.0270 -5.2144 siesta: 1491 -13262.5675 -13262.5675 -13262.5675 0.0273 -5.2159 siesta: 1492 -13262.5661 -13262.5661 -13262.5661 0.0270 -5.2141 siesta: 1493 -13262.5610 -13262.5611 -13262.5611 0.0268 -5.2125 siesta: 1494 -13262.5658 -13262.5656 -13262.5656 0.0272 -5.2137 siesta: 1495 -13262.5644 -13262.5644 -13262.5644 0.0271 -5.2134 siesta: 1496 -13262.5682 -13262.5681 -13262.5681 0.0271 -5.2159 siesta: 1497 -13262.5630 -13262.5631 -13262.5631 0.0273 -5.2108 siesta: 1498 -13262.5678 -13262.5676 -13262.5676 0.0269 -5.2157 siesta: 1499 -13262.5660 -13262.5660 -13262.5660 0.0273 -5.2152 siesta: E_KS(eV) = -13262.5660 SCF related tags in the input file: #--------------------Convergence of SCF--------------------------------------------- MeshCutoff 200.0 Ry # Default value PW cutoff for grid MaxSCFIterations 1500 # DM.MixSCF1 .true. DM.MixingWeight 0.0005 DM.NumberPulay 8 DM.UseSaveDM .true. # to use continuation files DM.Tolerance 0.0009 #-----------------------for tough convergence--------------------------------------- DM.NumberKick 100 DM.KickMixingWeight 0.01 #DM.Energy.Tolerance 10-4 eV #DM.Require.Energy.Convergence .false. Diana Otálvaro d.otalv...@utwente.nl Computational Material Science MESA+ Institute for Nanotechnology University of Twente Carre 4049 Postbus 217 NL-7500 AE Enschede tel: +31-53-489-2986
