Hi Carlos Kindly remove tprnfor from &control and &ions tag from your input file and try to converge it.
Regards, Soumyakanta Panda Research Scholar Nano Magnetism and Magnetic Materials Laboratory IIT Bhubaneswar, India On Wed, May 12, 2021 at 5:13 AM Carlos Rocha <[email protected]> wrote: > I am new to QE and its tools. I am executing an SCF calculation with pw.x > of the hexagonal ZnO and I don´t know what's wrong with my input file > because it don`t converge. the output said that cards /*& ions *and > *upscale=10 > *are ignored. > > Input > &control > calculation = 'scf', > restart_mode='from_scratch', > nstep=500 > prefix='ZnO', > tprnfor = .true. > pseudo_dir = '/scratch/humberto/pseudos', > outdir='.', > / > &system > ibrav= 4, celldm(1)= 6.2153, celldm(3)=1.6135, nat=4, ntyp= 2 > ecutwfc =30.0,ecutrho=240.0, > / > &electrons > electron_maxstep=200 > mixing_mode = 'plain' > mixing_beta = 0.05 > / > &ions > upscale=10 > / > ATOMIC_SPECIES > Zn 65.38 zn_pbe_v1.uspp.F.UPF > O 15.99 o_pbe_v1.2.uspp.F.UPF > ATOMIC_POSITIONS crystal > Zn 0.3333 0.6667 0.0005 > Zn 0.6667 0.3333 0.5005 > O 0.3333 0.6667 0.3798 > O 0.6667 0.3333 0.8798 > K_POINTS automatic > 5 5 3 0 0 0 > > i hope somebody can help me. > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- *Disclaimer: *This email and any files transmitted with it are confidential and intended solely for the use of the individual or entity to whom they are addressed. If you have received this email in error please notify the system manager. This message contains confidential information and is intended only for the individual named. If you are not the named addressee you should not disseminate, distribute or copy this e-mail. Please notify the sender immediately by e-mail if you have received this e-mail by mistake and delete this e-mail from your system. If you are not the intended recipient you are notified that disclosing, copying, distributing or taking any action in reliance on the contents of this information is strictly prohibited.
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
