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
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