Dear Dr. Sanjeev , Here with I am attaching my i/p. I don't know the necessity of scf i/p for LO-TO calculations at q!=0 cases. If possible, please explain me...
Can Any one Pls suggest me or Answer me regarding q!=0 LO-TO splitting in Quantum espresso. with regards S. Applakondaiah &control calculation = 'scf' restart_mode='from_scratch', prefix='ZnGeP2', tprnfor = .true. pseudo_dir = '../pseudo', outdir='./tmp/' etot_conv_thr = 1.0E-6 , forc_conv_thr = 1.0D-5 , / &system ibrav = 7 celldm(1) = 10.3888344123, celldm(3) = 1.971766212270, nat = 8 ntyp = 3 ecutwfc = 35 ecutrho = 600 / &electrons conv_thr = 1.0d-12 / ATOMIC_SPECIES Zn 65.39 Zn.pw91-n-van.UPF Ge 72.61 Ge.pw91-n-van.UPF P 30.97 P.pw91-n-van.UPF ATOMIC_POSITIONS (crystal) Zn 0.000000000 0.000000000 0.000000000 Zn 0.500000000 0.750000000 0.250000000 Ge 1.000000000 0.500000000 0.500000000 Ge 0.500000000 0.250000000 0.750000000 P 0.003266411 0.375000000 0.871733589 P 0.496733589 0.128266411 0.125000000 P 0.503266411 0.621733589 0.625000000 P 0.996733589 0.875000000 0.378266411 K_POINTS (automatic) 7 7 8 1 1 1 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140426/9b5b28af/attachment.html