Hey! I suggest you to put in section: &control etot_conv_thr =1.d-4 # this one for convergence threshold on total energy for ionic minimization forc_conv_thr=1.d-3 #the same thing but convergence threshold on forces
U can put also in section &electrons Conv_thr = 1.0e-6 Mixing_beta=0.2 Mixing_mode = “plain” Mixing_ndim=8 U can check your cell_parameters… its not seems to me that is body cubic center! Try it and tell me … Best regards, Sally On 19 Feb 2022, at 17:59, Naharin Jannath <naharin.jannath...@gmail.com> wrote: I ran the VC-RELAX for simple niobium until I get a converged value. But at the bottom of the output, the cell parameter stops changing. Also, the pressure is well below the "pres_conv_thr" which was set to 0.01 in the input file. Can anyone tell me how to fix it? Also, my CELL_PARAMETER vs K curve is not smooth even using large smearing. &CONTROL calculation = 'vc-relax' restart_mode = 'from_scratch' prefix = 'Nb' etot_conv_thr = 0.000001 pseudo_dir = '.' outdir = '.' disk_io = 'none' tstress = .true. tprnfor = .true. / &SYSTEM degauss = 0.05 ecutrho = 360 ecutwfc = 45 ibrav = 0 nat = 1 ntyp = 1 occupations = "smearing" smearing = "gaussian" / &ELECTRONS conv_thr = 1.0e-08 electron_maxstep = 200 mixing_mode = 'plain' mixing_beta = 0.5 startingpot = "atomic" startingwfc = "atomic+random" / &IONS ion_dynamics = "bfgs" / &CELL cell_dynamics = "bfgs" press_conv_thr = 0.01 / ATOMIC_SPECIES Nb 92.90638 Nb.pbe-spn-kjpaw_psl.0.3.0.UPF ATOMIC_POSITIONS {crystal} Nb 0.00 0.00 0.00 CELL_PARAMETERS {angstrom} 1.675751271 1.675751271 1.675751271 -1.675751271 1.675751271 1.675751271 -1.675751271 -1.675751271 1.675751271 K_POINTS {automatic} 10 10 10 0 0 0 output -- PRESSURE - total stress (Ry/bohr**3) (kbar) P= -47.02 total stress (Ry/bohr**3) (kbar) P= -9.58 total stress (Ry/bohr**3) (kbar) P= 0.65 total stress (Ry/bohr**3) (kbar) P= 0.02 total stress (Ry/bohr**3) (kbar) P= 0.01 total stress (Ry/bohr**3) (kbar) P= -0.21 CELL_PARAMETERS (angstrom) 1.662361144 1.662361144 1.662361144 -- CELL_PARAMETERS (angstrom) 1.659001159 1.659001159 1.659001159 -- CELL_PARAMETERS (angstrom) 1.659212618 1.659212618 1.659212618 -- CELL_PARAMETERS (angstrom) 1.659217666 1.659217666 1.659217666 -- CELL_PARAMETERS (angstrom) 1.659217666 1.659217666 1.659217666 _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users