<div dir="ltr"><div><div><div><div><br><div class="gmail_quote"><br><div dir="ltr"><div><div>Hello everyone,<br></div><br>I am trying to relax the structure of the compound HoMnO3. <br><br>The scf run converged in 27 iterations but the relax run does not converge and keeps on oscillating in scf accuracy.<br></div><div><br>Why is this happening ? Is it because of the pseudopotentials ?<br></div><div><br>I am new to quantum espresso. Please give some suggestions.<br><br></div><div>I have attached my input file below.<br><br></div><div>Thank you.. !<br></div><div> <br><br><br> &control<br>    calculation='scf'<br>    restart_mode='from_scratch',<br>    tstress = .true.<br>    tprnfor = .true.<br>    prefix='HoMn_lda_scf',<br>    pseudo_dir = '/home/HoMnCr/QEpseudo',<br>    outdir='/lustre/01/HoMnO3/'<br>    disk_io='low'<br><br> &system<br>ecutwfc=  80.00<br>ibrav=8, A= 5.616838, B= 7.458766, C= 5.242448, cosAB=0,cosBC=0,cosAC=0, nat=20<br>ntyp=4,<br>occupations='smearing'<br>degauss=0.005<br><br> &electrons<br>electron_maxstep=200<br>conv_thr=1.0e-8<br><br>ATOMIC_SPECIES<br>O     15.99     O.pz-hgh.UPF<br>Mn   51.99     Mn.pz-sp-hgh.UPF<br>Ho    164.93   Ho.pz-sp-hgh.UPF<br>ATOMIC_POSITIONS (crystal)<br>O        0.30916       0.05393      -0.30577<br>O        0.19084      -0.05393       0.19423<br>O       -0.30916       0.55393       0.30577<br>O        0.80916       0.44607       0.80577<br>O       -0.30916      -0.05393       0.30577<br>O        0.80916       0.05393       0.80577<br>O        0.30916       0.44607      -0.30577<br>O        0.19084       0.55393       0.19423<br>O        0.46235       0.25000       0.10381<br>O        0.03765       0.75000       0.60381<br>O       -0.46235       0.75000      -0.10381<br>O        0.96235       0.25000       0.39619<br>Mn      0.50000       0.00000       0.00000<br>Mn      0.50000       0.50000       0.00000<br>Mn      0.00000       0.00000       0.50000<br>Mn      0.00000       0.50000       0.50000<br>Ho       0.07091       0.25000      -0.01203<br>Ho       0.42909       0.75000       0.48797<br>Ho      -0.07091       0.75000       0.12030<br>Ho       0.57091       0.25000       0.51203<br>K_POINTS automatic<br>8 6 8  1  1  1<br><br></div></div>
</div><br><br><br></div>Pulkit Prakash<br></div>Junior Research Felllow<br></div>Bhabha Atomic Research Center<br></div>Mumbai, India<br></div>