Dear Riccardo and forum For some reason the calculation is stuck at that point even when using damping as Giuliana suggested. The pseudos I generated from psilibrary.1.0.0. Maybe its a compilation issue?
Best regards, Oier. CIC Energigune Hi Oier, 1) don't know, what values did you use? 2) This is normal if you use a too large timestep, you did the correct thing. 3) I tried your input in the last master git version with the following modification: vdw_corr = TS --> vdw_corr = 'TS' and Fe 72 Fe.pbe-n-rrkjus_psl.1.0.0.UPF --> Fe 72 Fe.pbe-n-rrkjus_psl.1.0.0.UPF (I didn't find, with a fast search, your pseudo) and it run without freezing on my laptop with 4 mpi processes. How did you run your input? Then I have some comments. You can try to use conjugate gradient (if it works in your case) and to avoid the calculation of the stress during the minimization, I had problems with it in some cases generating strange behaviours. best regards, Riccardo Bertossa SISSA p.s. please include affiliation in the posts On 10/01/19 17:29, Oier Arcelus wrote: Dear All, I am trying to run the cp.x to analyze Na ion dynamics into a rigid layered host structure. The first test is to try to run the simulation on a small unit cell of layered NaFeO2. As I read in the user guide https://www.quantum-espresso.org/Doc/cp_user_guide/ there are few steps. 1) Reach the GS 2) Relax the electrons 3) Run the dynamics. For the first step I am using the following input file: User's Guide for The Quantum ESPRESSO Car-Parrinello Molecular Dynamics <https://www.quantum-espresso.org/Doc/cp_user_guide/> Pietro Delugas 2018-03-16 www.quantum-espresso.org &control calculation='cp' restart_mode='from_scratch', iprint = 10 isave = 100 ndr = 51 ndw = 51 nstep = 100 tstress = .TRUE. tprnfor = .TRUE. dt = 2.5d0 etot_conv_thr = 1.0d-5 ekin_conv_thr = 1.0d-4 pseudo_dir='/home/enxararo/NaFeO2/pseudos/', outdir='./' prefix='nafeo' / &system ibrav = 0 nat= 12 ntyp= 3 ecutwfc = 90 ecutrho = 900 nr1b = 20, nr2b = 20, nr3b = 65 nspin = 2 tot_magnetization = 5.0 lda_plus_u = .TRUE. Hubbard_U(2) = 3.9 vdw_corr = TS / &electrons electron_dynamics = 'sd' / &ions ion_dynamics = 'none' / &cell cell_dynamics = 'none' press = 0.0d0 / ATOMIC_SPECIES Na 51 Na.pbe-spnl-rrkjus_psl.1.0.0.UPF Fe 72 Fe.pbe-n-rrkjus_psl.1.0.0.UPF O 16.0 O.pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS (crystal) Na 0.333332980 0.666666973 0.166666995 Na 0.000000000 0.000000000 0.500000000 Na 0.666666991 0.333332969 0.833333020 Fe 0.000000000 0.000000000 0.000000000 Fe 0.666666991 0.333332969 0.333332991 Fe 0.333332980 0.666666973 0.666666980 O 0.666666991 0.333332969 0.067304000 O 0.000000000 0.000000000 0.266029012 O 0.333332980 0.666666973 0.400636998 O 0.666666991 0.333332969 0.599363031 O 0.000000000 0.000000000 0.733970988 O 0.333332980 0.666666973 0.932695992 CELL_PARAMETERS {angstrom} 3.0578720570 0.0000000000 0.0000000000 -1.5289360285 2.6481948829 0.0000000000 0.0000000000 0.0000000000 16.2363090515 I've noticed a few things. 1) Trying to use the estimation of nr1b, nr2b, and nr3b that appears in the user guide point 4.4.4 resulted in a SIGSEV:segmentation fault. Reducing it to the values of the input I attached solved the problem. 2) Using a value of dt = 5.0 resulted in an error from routine 'ortho: orthogonalization went bananas' or something like that. Setting it to dt = 2.5 gets rid of this problem. 3) Last, and most importantly, I've been running this 12 atom system for about 6 hours now and it is stuck on the following: . . . Wave Initialization: random initial wave-functions Occupation number from init spin = 1 nbnd = 46 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 spin = 2 nbnd = 41 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 formf: eself= 519.42285 formf: vps(g=0)= -0.0016489 rhops(g=0)= -0.0091918 formf: sum_g vps(g)= -0.7698402 sum_g rhops(g)= -6.4702082 formf: vps(g=0)= 0.0136252 rhops(g=0)= -0.0081705 formf: sum_g vps(g)= 4.1620329 sum_g rhops(g)= -5.7512961 formf: vps(g=0)= -0.0001694 rhops(g=0)= -0.0061279 formf: sum_g vps(g)= 0.3628532 sum_g rhops(g)= -4.3134721 Delta V(G=0): 0.077012Ry, 2.095591eV from rhoofr: total integrated electronic density spin up in g-space = 46.000000 in r-space = 46.000000 spin down in g-space = 41.000000 in r-space = 41.000000 TS-vdW Pressure (GPa) 2.30153 0 Total Electronic Pressure (GPa) 7162.86920 0 Is this normal? The scf calculations with pw.x does not take more than a minute to solve this system. Any help is very much appreciated! Thanks in advance, Best regards, Oier.
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