I am having the same problem. Could anybody please help us with these problem..
On Tue, Nov 8, 2011 at 5:27 AM, Arunkumar C R <[email protected]>wrote: > 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 > > >
