Hi, Diana
You can try to change the parameters
DM.MixingWeight
DM.NumberPulay .
Best Wishes!
Shi
At 2012-04-24 02:41:07,"Diana Otalvaro" <d.otalv...@utwente.nl> wrote:
>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
>
>
>
>
>
>
>
>
>
