Hello,
I made a modified script to study the positions of 13 copper atoms cluster at 900 K. The initial 13 Cu atoms are cut from a regular FCC crystal. &CONTROL calculation = 'cp', restart_mode = 'from_scratch', nstep = 10, iprint = 5, isave = 5, dt = 125.0d0, prefix = 'Cu_cluster', pseudo_dir = '/scratch/krishnen/qe-6.4/q-e-qe-6.4/pseudo/', outdir='/scratch/krishnen/qe-6.4/q-e-qe-6.4/tempdir/' ndr=50 ndw=51 / &SYSTEM ibrav = 0, nat =13, ntyp =1, nspin=1, ecutwfc = 47.0, ecutrho = 376.0, nbnd=120, input_dft = 'pbe' occupations = 'ensemble', smearing='cs', degauss=0.018, nr1b=24,nr2b=24,nr3b=24 / &ELECTRONS orthogonalization = 'Gram-Schmidt', startingwfc = 'random', ampre = 0.02, tcg = .true., passop=0.3, maxiter = 250, emass_cutoff = 3.0d0, conv_thr=1.d-6 n_inner = 2, lambda_cold = 0.03, niter_cold_restart = 2, / &IONS ion_dynamics = 'verlet', ion_temperature = 'nose', fnosep = 4.0d0, tempw = 900.D0, / ATOMIC_SPECIES Cu 63.55 Cu.pbe-dn-rrkjus_psl.1.0.0.UPF CELL_PARAMETERS angstrom 35.55000000 0.00000000 0.00000000 0.00000000 35.55000000 0.00000000 0.00000000 0.00000000 35.55000000 ATOMIC_POSITIONS angstrom Cu 15.80000000 17.77500000 13.82500000 Cu 17.77500000 15.80000000 13.82500000 Cu 19.75000000 17.77500000 13.82500000 Cu 17.77500000 19.75000000 13.82500000 Cu 15.80000000 15.80000000 15.80000000 Cu 17.77500000 17.77500000 15.80000000 Cu 15.80000000 17.77500000 17.77500000 Cu 17.77500000 15.80000000 17.77500000 Cu 19.75000000 15.80000000 15.80000000 Cu 19.75000000 17.77500000 17.77500000 Cu 15.80000000 19.75000000 15.80000000 Cu 17.77500000 19.75000000 17.77500000 Cu 19.75000000 19.75000000 15.80000000 --------------------------------------------------------------------------------------- At the step 5 the *.evp file gave the following: # nfi time(ps) ekinc T_cell(K) Tion(K) etot enthal econs econt Volume Pressure(GPa) EXX EVDW 5 1.511803E-02 0.000000E+00 0.000000E+00 2.408190E+02 -797.15162372 0.00000000 -797.13224272 -797.13262893 3.031904E+05 -0.00000 Kindly let me know if the input values for the script are correct? I will once again update the results when all the 10 nsteps are complete. Thank you, Regards, Krishnendu _______________________________________________ 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users