Dear QE community, Recently, I am trying to calculate the phonon dispersion in LiOsO3 (with R-3c space group). The program always stop at a mode which the scf cycle does not converge after 100 iteration. I have tried reducing alpha_mix and increasing the q-point density but the problem persists. The following are the inputs and output. Any help or suggestions would be much appreciated.
:::::::::::::: scf.in <http://lioso3.scf.in/> :::::::::::::: &control calculation='scf', restart_mode='from_scratch', prefix='LiOsO3', outdir = './tmp/', pseudo_dir = '/pslibrary.1.0.0/pbe/PSEUDOPOTENTIALS/', max_seconds = 172000 / &system nat = 10 ntyp = 3 ibrav = 5 celldm(1) = 10.0031 celldm(4) = 0.530117 ecutwfc =60 ecutrho=480 / &electrons ! mixing_beta=0.3D0, ! mixing_ndim=10 conv_thr=1.D-10 / &ions / &cell / ATOMIC_SPECIES Li 6.941 Li.pbe-sl-rrkjus_psl.1.0.0.UPF Os 190.23 Os.pbe-spn-rrkjus_psl.1.0.0.UPF O 15.999 O.pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal Li 0.250000000 0.250000000 0.250000000 Li 0.750000000 0.750000000 0.750000000 Os 0.000000000 0.000000000 0.000000000 Os 0.500000000 0.500000000 0.500000000 O 0.623133124 0.876866876 0.250000000 O 0.376866876 0.123133124 0.750000000 O 0.876866876 0.250000000 0.623133124 O 0.123133124 0.750000000 0.376866876 O 0.250000000 0.623133124 0.876866876 O 0.750000000 0.376866876 0.123133124 K_POINTS AUTOMATIC 15 15 15 1 1 1 :::::::::::::: phGrid.in <http://lioso3.phgrid.in/> :::::::::::::: &inputph prefix='LiOsO3', outdir='./tmp/' ldisp=.true. fildyn='LiOsO3.dyn', nq1=4, nq2=4, nq3=4, alpha_mix(1)=0.05, tr2_ph=1.0d-10, / :::::::::::::: (Some lines in the output) iter # 96 total cpu time : 75159.6 secs av.it.: 38.6 thresh= 1.755E-06 alpha_mix = 0.050 |ddv_scf|^2 = 2.806E-10 iter # 97 total cpu time : 75686.1 secs av.it.: 40.8 thresh= 1.675E-06 alpha_mix = 0.050 |ddv_scf|^2 = 1.889E-10 iter # 98 total cpu time : 76134.3 secs av.it.: 33.7 thresh= 1.374E-06 alpha_mix = 0.050 |ddv_scf|^2 = 1.803E-10 iter # 99 total cpu time : 76695.2 secs av.it.: 41.8 thresh= 1.343E-06 alpha_mix = 0.050 |ddv_scf|^2 = 2.824E-10 iter # 100 total cpu time : 77231.0 secs av.it.: 41.2 thresh= 1.680E-06 alpha_mix = 0.050 |ddv_scf|^2 = 3.136E-10 End of self-consistent calculation No convergence has been achieved =========
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
