Hello, I can't find a way to make ph.x 6.6 run correctly on my system. It is a MAPbI3 orthorhombic cell containing 48 atoms (Pb, I, C, N, H), with a 2x2x4 grid of k-points. ph.x correctly lists all representations (last line printed is "Representation 144 1 modes - To be done"), it writes the .wfcXX files and the _ph0 directory in a couple of minutes, then gets stuck indefinitely (I tested up to one hour). High verbosity does not give further clues. A similar system (half the size, 24 atoms) runs fine, starting the self-consistent calculation right after it lists the representations. I tried changing the following: 1) crystal setting both specifying the space group and describing the unit cell with lattice vectors. 2) PPs: PAW/US/full relativistic/PBE/PBEsol 3) the q-grid, or just the gamma point 4) computer: the behavior is the same on a local cluster and Marconi100. In particular, I ran these tests on M100 with -np 64 and -npool 16 Can you give me any advice on a way to work around this issue, or on some other tests I could run to help pinpoint what the problem may be? I attach the pw.x and ph.x input files. &CONTROL title ='prova' calculation ='scf' restart_mode='from_scratch' nstep = 200 prefix = 'mapi' pseudo_dir ='../pseudo/' outdir ='./' wf_collect = .TRUE. / &SYSTEM a = 1.26230e+01 c = 6.31612e+00 ibrav = 6 nat = 48 ntyp = 5 ecutwfc = 40 ecutrho = 360 occupations ='smearing' smearing ='marzari-vanderbilt' degauss = 0.02 / &ELECTRONS conv_thr = 1.0d-6 mixing_beta = 0.7 electron_maxstep = 200 startingpot = 'atomic' startingwfc = 'atomic+random' / ATOMIC_SPECIES Pb 207.21 Pb.pbe-dn-kjpaw_psl.1.0.0.UPF I 126.90 I.pbe-n-kjpaw_psl.1.0.0.UPF C 12.01 C.pbe-n-kjpaw_psl.1.0.0.UPF N 14.00674 N.pbe-n-kjpaw_psl.0.1.UPF H 1.00794 H.pbe-kjpaw_psl.0.1.UPF K_POINTS {automatic} 2 2 4 0 0 0 ATOMIC_POSITIONS {angstrom} Pb 3.261162 3.037754 3.394201 I 0.105163 3.037754 3.420198 I 3.261162 3.037754 0.181197 C 0.105163 6.193274 5.863317 N 0.105163 6.193274 0.930200 H 0.105163 5.241276 1.267197 H 0.930160 0.357750 1.267197 H 5.591685 0.357750 1.267197 H 5.689684 5.466275 5.499319 H 1.098160 5.927275 5.500317 H 6.150684 0.874751 5.500317 I 3.261162 0.000000 3.394201 Pb 3.261162 9.349274 3.394201 I 0.105163 9.349274 3.420198 I 3.261162 9.349274 0.181197 C 0.105163 12.504794 5.863317 N 0.105163 12.504794 0.930200 H 0.105163 11.552796 1.267197 H 0.930160 6.669270 1.267197 H 5.591685 6.669270 1.267197 H 5.689684 11.777795 5.499319 H 1.098160 12.238795 5.500317 H 6.150684 7.186271 5.500317 I 3.261162 6.311520 3.394201 Pb 9.572682 3.037754 3.394201 I 6.416683 3.037754 3.420198 I 9.572682 3.037754 0.181197 C 6.416683 6.193274 5.863317 N 6.416683 6.193274 0.930200 H 6.416683 5.241276 1.267197 H 7.241680 0.357750 1.267197 H 11.903205 0.357750 1.267197 H 12.001204 5.466275 5.499319 H 7.409680 5.927275 5.500317 H 12.462204 0.874751 5.500317 I 9.572682 0.000000 3.394201 Pb 9.572682 9.349274 3.394201 I 6.416683 9.349274 3.420198 I 9.572682 9.349274 0.181197 C 6.416683 12.504794 5.863317 N 6.416683 12.504794 0.930200 H 6.416683 11.552796 1.267197 H 7.241680 6.669270 1.267197 H 11.903205 6.669270 1.267197 H 12.001204 11.777795 5.499319 H 7.409680 12.238795 5.500317 H 12.462204 7.186271 5.500317 I 9.572682 6.311520 3.394201
&INPUTPH tr2_ph=1.0d-14, prefix='mapi' ldisp = .true. nq1 = 8, nq2 = 8, nq3 = 8, outdir='./' fildyn='mapi.dynG', / ---------------- Candida Pipitone phD student University of Palermo
_______________________________________________ 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