Respected sir I am student of Bacholar degree in final semester here in Lahore Pakistan university of Education. I like complete my Education if I have provide an opportunity of Scholarship of Leading PhD. If you have fund please accomodate me. Name: Abdul saboor Qadar Ratial Present Qualification: 16 year Education in Physics Ph# +923475343707
On Sun, 11 Apr 2021, 16:35 Sohail Ahmad via users, < [email protected]> wrote: > > Dear QE users, > I have studied T phase of ZrS2 mono-layer without any difficulty but > getting huge negative frequencies in its H phase, can you check where i am > making mistakes. > > &control > calculation = 'scf', > restart_mode = 'from_scratch', > prefix = 'ZrSH', > pseudo_dir = '/home/sohail/pseudo', > outdir = './OUT', > / > &system > ibrav = 0, > nat = 3, ntyp = 2, > ecutwfc = 75, > ecutrho = 300, > nbnd = 15, > occupations = 'fixed', > / > &electrons > mixing_beta = 0.7, > conv_thr = 1.0d-10, > diagonalization = 'david', > / > ATOMIC_SPECIES > Zr 91.22 Zr.pbe-spn-kjpaw_psl.1.0.0.UPF > S 32.06 S.pbe-nl-kjpaw_psl.1.0.0.UPF > ATOMIC_POSITIONS {crystal} > Zr 0.0000000000000000 -0.0000000000000000 0.2500000000000000 > S 0.3333339690761505 0.6666679383410496 0.1711874271501799 > S 0.3333339690761505 0.6666679383410496 0.3288125728400288 > CELL_PARAMETERS {bohr} > 6.759361606322015 -0.0000000000066646 0.0000000000000000 > -3.379680802264497 5.8537788644897475 0.0000000000000000 > 0.0000000000000000 0.0000000000000000 37.794323292641444 > K_POINTS AUTOMATIC > 8 8 1 0 0 0 > ------------------------------------ > #phonon of ZrSH structure > &inputph > prefix = 'ZrSH', > epsil = .true., > tr2_ph = 1.0d-18, > ldisp = .true., > nq1 = 6, nq2 = 6, nq3 = 1, > amass(1) = 91.22, > amass(2) = 32.06, > outdir = './OUT', > fildyn = 'ZrSH.dyn', > alpha_mix(1) = 0.4 > / > -------------------------------------- > &input > fildyn = 'ZrSH.dyn', > zasr = 'crystal', > flfrc = 'ZrSH.fc', > / > -------------------------- > &input > asr = 'crystal', > amass(1) = 91.22, > amass(2) = 32.06, > flfrc = 'ZrSH.fc', > flfrq = 'ZrSH.freq', > / > 400 > 0.0000000000 0.0000000000 0.0000000000 1.0 > 0.0019723669 0.0019723669 0.0000000000 1.0 > 0.0039447337 0.0039447337 0.0000000000 1.0 > 0.0059171006 0.0059171006 0.0000000000 1.0 > 0.0078894675 0.0078894675 0.0000000000 1.0 > 0.0098618343 0.0098618343 0.0000000000 1.0 > 0.0118342012 0.0118342012 0.0000000000 1.0 > 0.0138065680 0.0138065680 0.0000000000 1.0 > > > > --------------------------------------------------------------------- > > Dr. Sohail Ahmad > > Department of Physics > > Faculty of Science, P. O. Box - 9004 > > King Khalid University > > Abha, Saudi Arabia > > > -------------------------------------------------------------------- > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users >
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