Hello First, select appropriate value of ecutwfc, it looks like so much high in your input file. And remove first number of bands value.
On Fri, 15 Dec, 2023, 10:06 pm Nithish Sriram MKU-SCHOLAR, < [email protected]> wrote: > Dear all > > I am trying to perform a relaxation calculation on Cu2O supercell (47 > atoms) with a substitutional dopant and Cu vacancy. The forces between > atoms are not converged. What could possibly be wrong, someone kindly guide > me. I first performed a relaxation calculation with dopant alone and used > the relaxed structure to create vacancy. > > The input file used for calculation: > > &CONTROL > calculation = 'relax', > prefix = 'sriram', > verbosity = 'high' > outdir = '/scratch/nithish.k/out/', > pseudo_dir = './', > forc_conv_thr = 1.d-5, > etot_conv_thr = 1.d-8, > / > &SYSTEM > a = 8.60800 > ibrav = 1 > nat = 47 > ntyp = 3 > ecutwfc = 180 > occupations = 'smearing' > smearing = 'gaussian' > degauss = 0.001 > nbnd = 500 > / > &ELECTRONS > conv_thr = 1.D-9 > / > &IONS > / > ATOMIC_SPECIES > Cu 63.54600 Cu.upf > Sn 118.71000 Sn.upf > O 15.99940 O.upf > > ATOMIC_POSITIONS {crystal} > Cu 0.106542 0.106542 0.357386 > Cu 0.106542 0.357386 0.106542 > Sn 0.375000 0.375000 0.375000 > O 0.226763 0.226763 0.226763 > O -0.000961 -0.000961 -0.000961 > Cu 0.123285 0.123285 0.872242 > Cu 0.375000 0.124423 0.625577 > Cu 0.124423 0.375000 0.625577 > Cu 0.375000 0.375000 0.875000 > O 0.250092 0.250092 0.750038 > O -0.003982 -0.003982 0.503812 > Cu 0.124423 0.625577 0.375000 > Cu 0.375000 0.625577 0.124423 > Cu 0.123285 0.872242 0.123285 > Cu 0.375000 0.875000 0.375000 > O 0.250092 0.750038 0.250092 > O -0.003982 0.503812 -0.003982 > Cu 0.121368 0.628632 0.875000 > Cu 0.392614 0.643458 0.643458 > Cu 0.121368 0.875000 0.628632 > Cu 0.375000 0.875000 0.875000 > O 0.246188 0.753982 0.753982 > O -0.000038 0.499908 0.499908 > Cu 0.625577 0.124423 0.375000 > Cu 0.872242 0.123285 0.123285 > Cu 0.625577 0.375000 0.124423 > Cu 0.875000 0.375000 0.375000 > O 0.750038 0.250092 0.250092 > O 0.503812 -0.003982 -0.003982 > Cu 0.628632 0.121368 0.875000 > Cu 0.875000 0.121368 0.628632 > Cu 0.643458 0.392614 0.643458 > Cu 0.875000 0.375000 0.875000 > O 0.753982 0.246188 0.753982 > O 0.499908 -0.000038 0.499908 > Cu 0.643458 0.643458 0.392614 > Cu 0.875000 0.628632 0.121368 > Cu 0.628632 0.875000 0.121368 > Cu 0.875000 0.875000 0.375000 > O 0.753982 0.753982 0.246188 > O 0.499908 0.499908 -0.000038 > Cu 0.626715 0.626715 0.877758 > Cu 0.877758 0.626715 0.626715 > Cu 0.626715 0.877758 0.626715 > Cu 0.875000 0.875000 0.875000 > O 0.750961 0.750961 0.750961 > O 0.523237 0.523237 0.523237 > > K_POINTS {automatic} > 2 2 2 0 0 0 > > HUBBARD atomic > U Cu-3d 10 > U O-2p 9 > > Best regards > > -- > K. Nithish Sriram > Research Scholar > School of Physics > Madurai Kamaraj University > India > > > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
