Dear Siesta users, I was working with a metallic system 2u-5u-2u where u stands for the unit cell consisting of N atoms. Many attempts have been made to make my transiesta run converged, but only siesta part does so. At this juncture, I would like to intervene your attention towards my problem. The parameters used for the job along with the output obtained are given below:
Basis set used: SZP XC GGA PBE Smearing & Order: MP , 1 DM.NumberPulay 6 DM.NumberBroyden 0 DM.MixingWeight 0.050 DM.NumberKick 0 DM.KickMixingWeight 0.5000000000 DM.Tolerance 1.0000000000E-04 UseSaveData T MD.NumCGsteps 0 MD.TypeOfRun CG MD.VariableCell F MD.MaxCGDispl 0.2000000000 Bohr MD.MaxForceTol 0.05 eV/Ang Part of the output file: ------------------- TRANSIESTA: Initializing lists >From SIESTA: Efermi= -5.371 qc0 : 0.000 qcn0 : 392.013 nou,NGL,NGR: 2592 576 576 TranSiesta: Qsol,Qtot: 864.005 864.000 1.000 transiesta: TSiscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) transiesta: 1 -25275.6317 -25274.8408 -25274.8408 0.0185 -5.3710 timer: Routine,Calls,Time,% = IterSCF 22 21042.405 29.82 elaps: Routine,Calls,Wall,% = IterSCF 22 657.5811147.81 timer: Routine,Calls,Time,% = TS 1 48557.236 68.82 elaps: Routine,Calls,Wall,% = TS 1 -630.071******* TranSiesta: Qsol,Qtot: 864.005 864.000 1.000 transiesta: 2 -25275.6324 -25274.8409 -25274.8409 0.0185 -5.3710 TranSiesta: Qsol,Qtot: 864.006 864.000 1.000 transiesta: 3 -25275.6410 -25274.8405 -25274.8405 0.0185 -5.3710 TranSiesta: Qsol,Qtot: 864.006 864.000 1.000 transiesta: 4 -25275.6406 -25274.8406 -25274.8406 0.0185 -5.3710 TranSiesta: Qsol,Qtot: 864.006 864.000 1.000 : : stops at transiesta: 7 The input parametres like DM.MixingWeight has been varied a number of times, also the temperature (with FD smearing) ; and the above case is the not so bad among my trials, which is wrong too. The major problem noticed is that dDmax is not decreasing and almost fixed and after few transiesta steps (within 8), the job stops. Also Qtot and Qsol differs by a small fraction, but never gets equal or reach convergence. Apart from many trials, I could not figure out the reason. Would some of you who has faced similar situation can consider my request. With thanks and regards arun Arunkumar C R
