(1)employ k_points gamma instead of k_pionts automatic 1 1 1 0 0 0, although both give the same result, but the later does not call the gamma point specific algorithm to speed the calculation. (2)if it can not converge within handreds of electronic steps, reduce the value of mixing_beta or change the mixing_mode.
Jiqiang Li 在 2015-10-29 07:57:58，"Xiaolin Xu" <[email protected]> 写道： >Dear all, > > >I was doing phonon dispersion calculations for lithium iron phosphate. >However, the calculation speed is really slow and it does not converge. Is >this because my system is too big? There are 28 atoms in the unit cell. My >input file is like this: >(1) > > > >&CONTROL > >calculation = "scf", > >pseudo_dir = "/home/xiaolin/pseudo", > >outdir = "/home/xiaolin/test2", > >tstress=.true., > >tprnfor=.true., > >nstep=100, > >/ > >&SYSTEM > >ibrav = 8, > >celldm(1) = 19.749526 > >celldm(2) = 0.582432, > >celldm(3) = 0.454693, > >nat = 28, > >ntyp = 4, > >ecutwfc = 80.D0, > >/ > >&ELECTRONS > >mixing_beta = 0.7, > >/ > >&IONS > >/ > >ATOMIC_SPECIES > >Li 6.941 Li.pbe-s-hgh.UPF > >Fe 55.845 Fe.pbe-sp-hgh.UPF > >P 30.97376 P.pbe-hgh.UPF > >O 15.9994 O.pbe-hgh.UPF > >ATOMIC_POSITIONS (alat) > >Li 0 0 0 > >... > >K_POINTS (automatic) > >1 1 1 0 0 0 > > > > >(2) > > > > >Normal modes for lifepo4 > >&inputph > >tr2_ph=1.5d-5, > >amass(1)=6.941, > >amass(2)=55.845, > >amass(3)=30.97376, > >amass(4)=15.9994, > >outdir = '/home/xiaolin/test2', > >trans=.true., > >asr=.true., > >nogg=.true., > >fildyn='dmat.lifepo4' > >/ > >0.0 0.0 0.0 > > > > > > > >Thank you in advance! > > > > >Lin _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
