TOMBO Ver.2 Manual

3.2 INPUT.inp 36
3.2.30 smixSCF
Charge Mixing Rate in SCF loop for LoopTD = 1.
Rate of mixing (MAX) previous Charge Density for the 1 st MD step (LoopTD = 1).
Default value is smixTD = 0.8d0.
3.2.31 nSDCG
Number of Steepest Descent Loops.
Number of Steepest-Descent (SD) or Conjugate-Gradient (CG) iterations without updating
the Hamiltonian. Default value is nSDCG = 8.
3.2.32 iSblp
Max SCF Loop for LoopTD = 1.
Number of max SCF Loops for the 1 st step in the starting SCF Loop (LoopTD = 1).
Default value for iSblp is 999.
3.2.33 iSblp2
Max SCF Loop with only Gamma point. Default value for "iSblp2" is 1.
LoopSCF > iSblp2 : special point loop using SPOINT. Default value for "iSblp" is 1.
3.2.34 mSblp
Maximum number of SCF loops during MD or relaxation.
Number of max SCF Loops in the dynamics Loop (LoopTD > 1). During this loop,
Hamiltonian is updated with fixed atomic positions. Default value for "mSblp" is 1.
In order to perform a simulation with conserved total energy, it is recommended to set
mSblp = 20.
3.2.35 smixTD
Charge Mixing Rate (in or outside SCF loop) for LoopTD > 1.
Rate of mixing (MAX) previous Charge Density after the 1 st MD step (LoopTD > 1).
Default value is smixTD = 0.5d0.