Hello,
I made the following script to see the evolution of a 43 copper atoms cluster at 900 K. &CONTROL calculation = 'cp', restart_mode = 'from_scratch', verbosity = 'high', nstep = 50000, iprint = 10, isave = 1000, tstress = .TRUE., tprnfor = .TRUE., dt = 20.0d0, prefix = 'Si_dimer', pseudo_dir = '/home/krishnendu/backupable/qe/q-e-qe-6.5/pseudo/', outdir='/home/krishnendu/backupable/qe/q-e-qe-6.5/tempdir/' / &SYSTEM ibrav = 0, ! nbnd=10, nat =43, ntyp =1, ecutwfc = 47.0, ecutrho = 376.0, nr1b=20,nr2b=20,nr3b=20 occupations = 'ensemble', smearing='fd', degauss=0.025, nspin=1, / &ELECTRONS emass = 300.d0, emass_cutoff = 2.5d0, orthogonalization = 'Gram-Schmidt', startingwfc = 'random', ampre = 0.02, n_inner = 8, tcg = .true., passop=0.3, maxiter = 250, conv_thr=1.d-6 / &IONS ion_dynamics = 'verlet', ion_velocities= 'random', ! ion_temperature = 'nose', tempw = 900.D0, ! tolp = 100.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 13.82500000 13.82500000 Cu 19.75000000 13.82500000 13.82500000 Cu 13.82500000 15.80000000 13.82500000 Cu 15.80000000 15.80000000 11.85000000 Cu 17.77500000 17.77500000 11.85000000 Cu 15.80000000 17.77500000 13.82500000 Cu 17.77500000 15.80000000 13.82500000 Cu 19.75000000 15.80000000 11.85000000 Cu 19.75000000 17.77500000 13.82500000 Cu 21.72500000 15.80000000 13.82500000 Cu 13.82500000 19.75000000 13.82500000 Cu 15.80000000 19.75000000 11.85000000 Cu 15.80000000 21.72500000 13.82500000 Cu 17.77500000 19.75000000 13.82500000 Cu 19.75000000 19.75000000 11.85000000 Cu 19.75000000 21.72500000 13.82500000 Cu 21.72500000 19.75000000 13.82500000 Cu 17.77500000 13.82500000 15.80000000 Cu 15.80000000 13.82500000 17.77500000 Cu 19.75000000 13.82500000 17.77500000 Cu 13.82500000 17.77500000 15.80000000 Cu 13.82500000 15.80000000 17.77500000 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 21.72500000 17.77500000 15.80000000 Cu 19.75000000 17.77500000 17.77500000 Cu 21.72500000 15.80000000 17.77500000 Cu 13.82500000 19.75000000 17.77500000 Cu 15.80000000 19.75000000 15.80000000 Cu 17.77500000 21.72500000 15.80000000 Cu 15.80000000 21.72500000 17.77500000 Cu 17.77500000 19.75000000 17.77500000 Cu 19.75000000 19.75000000 15.80000000 Cu 19.75000000 21.72500000 17.77500000 Cu 21.72500000 19.75000000 17.77500000 Cu 15.80000000 15.80000000 19.75000000 Cu 17.77500000 17.77500000 19.75000000 Cu 19.75000000 15.80000000 19.75000000 Cu 15.80000000 19.75000000 19.75000000 Cu 19.75000000 19.75000000 19.75000000 ------------ I got the following error: YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Kindly suggest. Thank you Pietro for replying my earlier question. Regards, Krishnendu ------------------------------ Message: 15 Date: Fri, 12 Aug 2022 08:34:53 +0000 From: Pietro Davide Delugas <pdelu...@sissa.it> To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> Subject: [QE-users] R: CP example 08 Message-ID: <am6pr0702mb37685020362cdbe697498530af...@am6pr0702mb3768.eurprd07.prod.outlook.com> Content-Type: text/plain; charset="utf-8" Hello, CP works using orbitals computed at the zone center of your supercell's reciprocal lattice, so no need to specify k-points. It's like when using pw you specify K_POINTS gamma ?best regards - Pietro ________________________________ Da: users <users-boun...@lists.quantum-espresso.org> per conto di KRISHNENDU MUKHERJEE <krishne...@nmlindia.org> Inviato: venerd? 12 agosto 2022 09:50 A: users@lists.quantum-espresso.org <users@lists.quantum-espresso.org> Oggetto: [QE-users] CP example 08 Dear Expert, In the CP package in example 08, why there are no k-points given? 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