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Hello,</div>
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I am trying to run relaxation calculation of a cif file from materials project, mp-27943 on computecanada. Input file is as below and, I have attached the error I am receiving. Please help me solve this error.</div>
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PS. Have attached the CRASH file.</div>
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Input:</div>
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&CONTROL
<div> calculation = "relax"</div>
<div> forc_conv_thr = 1.00000e-03</div>
<div>pseudo_dir = "/scratch/srutika/pseudopot"</div>
<div> restart_mode = "from_scratch"</div>
<div>/</div>
<div><br>
</div>
<div>&SYSTEM</div>
<div> a = 2.83521e+00</div>
<div> c = 1.76567e+01</div>
<div> degauss = 1.00000e-02</div>
<div> ecutrho = 2.25000e+02</div>
<div> ecutwfc = 2.50000e+01</div>
<div> ibrav = 4</div>
<div> nat = 9</div>
<div> nspin = 2</div>
<div> ntyp = 2</div>
<div> occupations = "smearing"</div>
<div> smearing = "gaussian"</div>
<div> starting_magnetization(1) = 2.00000e-01</div>
<div> starting_magnetization(2) = 0.00000e+00</div>
<div>/</div>
<div> </div>
<div><br>
</div>
<div>&ELECTRONS</div>
<div> conv_thr = 1.00000e-03</div>
<div> electron_maxstep = 200</div>
<div> mixing_beta = 4.00000e-01</div>
<div> startingpot = "atomic"</div>
<div> startingwfc = "atomic+random"</div>
<div>/</div>
<div><br>
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<div>&IONS</div>
<div> ion_dynamics = "bfgs"</div>
<div>/</div>
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<div>&CELL</div>
<div>/</div>
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<div>K_POINTS {automatic}</div>
<div>5 5 1 0 0 0</div>
<div><br>
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<div>ATOMIC_SPECIES</div>
<div>W 183.84000 W.pbe-spn-kjpaw_psl.1.0.0.UPF</div>
<div>N 14.00674 N.pbe-n-kjpaw_psl.1.0.0.UPF</div>
<div><br>
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<div>ATOMIC_POSITIONS {angstrom}</div>
<div>W 0.000000 0.000000 1.336379</div>
<div>W 0.000000 0.000000 16.320278</div>
<div>W -0.000000 1.636907 4.626521</div>
<div>W 1.417603 0.818453 13.030136</div>
<div>W -0.000000 1.636907 7.366357</div>
<div>W 1.417603 0.818453 10.290300</div>
<div>N 0.000000 0.000000 8.828328</div>
<div>N -0.000000 1.636907 2.654378</div>
<span>N 1.417603 0.818453 15.002279</span><br>
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<span>Output Error:</span></div>
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<span> Message from routine get_command_line:
<div> unexpected argument # 2 :-i</div>
<div><br>
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<div> Program PWSCF v.6.1 (svn rev. 13369) starts on 2Jul2021 at 2: 8:43 </div>
<div><br>
</div>
<div> This program is part of the open-source Quantum ESPRESSO suite</div>
<div> for quantum simulation of materials; please cite</div>
<div> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div>
<div> URL http://www.quantum-espresso.org", </div>
<div> in publications or presentations arising from this work. More details at</div>
<div> http://www.quantum-espresso.org/quote</div>
<div><br>
</div>
<div> Parallel version (MPI), running on 192 processors</div>
<div> R & G space division: proc/nbgrp/npool/nimage = 192</div>
<div> Waiting for input...</div>
<div> Reading input from standard input</div>
<div>Warning: card &CELL ignored</div>
<div>Warning: card / ignored</div>
<div><br>
</div>
<div> Current dimensions of program PWSCF are:</div>
<div> Max number of different atomic species (ntypx) = 10</div>
<div> Max number of k-points (npk) = 40000</div>
<div> Max angular momentum in pseudopotentials (lmaxx) = 3</div>
<div> file W.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 6S 5P 5D renormalized</div>
<div> file N.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S renormalized</div>
<div><br>
</div>
<div> Subspace diagonalization in iterative solution of the eigenvalue problem:</div>
<div> one sub-group per band group will be used</div>
<div> scalapack distributed-memory algorithm (size of sub-group: 9* 9 procs)</div>
<div><br>
</div>
<div> </div>
<div> Parallelization info</div>
<div> --------------------</div>
<div> sticks: dense smooth PW G-vecs: dense smooth PW</div>
<div> Min 2 1 0 230 33 0</div>
<div> Max 3 2 1 275 107 61</div>
<div> Sum 439 199 61 47229 14081 2581</div>
<div> </div>
<div><br>
</div>
<div><br>
</div>
<div> bravais-lattice index = 4</div>
<div> lattice parameter (alat) = 5.3578 a.u.</div>
<div> unit-cell volume = 829.4825 (a.u.)^3</div>
<div> number of atoms/cell = 9</div>
<div> number of atomic types = 2</div>
<div> number of electrons = 99.00</div>
<div> number of Kohn-Sham states= 60</div>
<div> kinetic-energy cutoff = 25.0000 Ry</div>
<div> charge density cutoff = 225.0000 Ry</div>
<div> convergence threshold = 1.0E-03</div>
<div> mixing beta = 0.4000</div>
<div> number of iterations used = 8 plain mixing</div>
<div> Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)</div>
<div> nstep = 50</div>
<div><br>
</div>
<div><br>
</div>
<div> celldm(1)= 5.357770 celldm(2)= 0.000000 celldm(3)= 6.227652</div>
<div> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000</div>
<div><br>
</div>
<div> crystal axes: (cart. coord. in units of alat)</div>
<div> a(1) = ( 1.000000 0.000000 0.000000 ) </div>
<div> a(2) = ( -0.500000 0.866025 0.000000 ) </div>
<div> a(3) = ( 0.000000 0.000000 6.227652 ) </div>
<div><br>
</div>
<div> reciprocal axes: (cart. coord. in units 2 pi/alat)</div>
<div> b(1) = ( 1.000000 0.577350 0.000000 ) </div>
<div> b(2) = ( 0.000000 1.154701 0.000000 ) </div>
<div> b(3) = ( 0.000000 0.000000 0.160574 ) </div>
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<div> PseudoPot. # 1 for W read from file:</div>
<div> /scratch/srutika/pseudopot/W.pbe-spn-kjpaw_psl.1.0.0.UPF</div>
<div> MD5 check sum: f3acacb803c85a3663896168a67a7ce2</div>
<div> Pseudo is Projector augmented-wave + core cor, Zval = 14.0</div>
<div> Generated using "atomic" code by A. Dal Corso v.5.1.2</div>
<div> Shape of augmentation charge: PSQ</div>
<div> Using radial grid of 1273 points, 6 beta functions with: </div>
<div> l(1) = 0</div>
<div> l(2) = 0</div>
<div> l(3) = 1</div>
<div> l(4) = 1</div>
<div> l(5) = 2</div>
<div> l(6) = 2</div>
<div> Q(r) pseudized with 0 coefficients </div>
<div><br>
</div>
<div><br>
</div>
<div> PseudoPot. # 2 for N read from file:</div>
<div> /scratch/srutika/pseudopot/N.pbe-n-kjpaw_psl.1.0.0.UPF</div>
<div> MD5 check sum: e0e4e94a9c4025c5b51bd7d8793849bd</div>
<div> Pseudo is Projector augmented-wave + core cor, Zval = 5.0</div>
<div> Generated using "atomic" code by A. Dal Corso v.5.1.2</div>
<div> Shape of augmentation charge: PSQ</div>
<div> Using radial grid of 1085 points, 4 beta functions with: </div>
<div> l(1) = 0</div>
<div> l(2) = 0</div>
<div> l(3) = 1</div>
<div> l(4) = 1</div>
<div> Q(r) pseudized with 0 coefficients </div>
<div><br>
</div>
<div><br>
</div>
<div> atomic species valence mass pseudopotential</div>
<div> W 14.00 183.84000 W( 1.00)</div>
<div> N 5.00 14.00674 N( 1.00)</div>
<div><br>
</div>
<div> Starting magnetic structure </div>
<div> atomic species magnetization</div>
<div> W 0.200</div>
<div> N 0.000</div>
<div><br>
</div>
<div> 12 Sym. Ops., with inversion, found</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div> Cartesian axes</div>
<div><br>
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<div> site n. atom positions (alat units)</div>
<div> 1 W tau( 1) = ( 0.0000000 0.0000000 0.4713510 )</div>
<div> 2 W tau( 2) = ( 0.0000000 0.0000000 5.7562854 )</div>
<div> 3 W tau( 3) = ( 0.0000000 0.5773495 1.6318089 )</div>
<div> 4 W tau( 4) = ( 0.4999993 0.2886746 4.5958275 )</div>
<div> 5 W tau( 5) = ( 0.0000000 0.5773495 2.5981698 )</div>
<div> 6 W tau( 6) = ( 0.4999993 0.2886746 3.6294666 )</div>
<div> 7 N tau( 7) = ( 0.0000000 0.0000000 3.1138180 )</div>
<div> 8 N tau( 8) = ( 0.0000000 0.5773495 0.9362192 )</div>
<div> 9 N tau( 9) = ( 0.4999993 0.2886746 5.2914172 )</div>
<div><br>
</div>
<div> number of k points= 5 gaussian smearing, width (Ry)= 0.0100</div>
<div> cart. coord. in units 2pi/alat</div>
<div> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0400000</div>
<div> k( 2) = ( 0.0000000 0.2309401 0.0000000), wk = 0.2400000</div>
<div> k( 3) = ( 0.0000000 0.4618802 0.0000000), wk = 0.2400000</div>
<div> k( 4) = ( 0.2000000 0.3464102 0.0000000), wk = 0.2400000</div>
<div> k( 5) = ( 0.2000000 0.5773503 0.0000000), wk = 0.2400000</div>
<div><br>
</div>
<div> Dense grid: 47229 G-vectors FFT dimensions: ( 25, 25, 160)</div>
<div><br>
</div>
<div> Smooth grid: 14081 G-vectors FFT dimensions: ( 18, 18, 108)</div>
<div><br>
</div>
<div> Estimated max dynamical RAM per process > 1.62MB</div>
<div><br>
</div>
<div> Estimated total allocated dynamical RAM > 311.32MB</div>
<div> Generating pointlists ...</div>
<div> new r_m : 0.2869 (alat units) 1.5373 (a.u.) for type 1</div>
<div> new r_m : 0.2869 (alat units) 1.5373 (a.u.) for type 2</div>
<div> Message from routine sym_rho_init:</div>
<div> some processors have no G-vectors for symmetrization</div>
<div> Message from routine sym_rho_init:</div>
<div> some processors have no G-vectors for symmetrization</div>
<div> Message from routine sym_rho_init:</div>
<div> some processors have no G-vectors for symmetrization</div>
<div> Message from routine sym_rho_init:</div>
<span> some processors have no G-vectors for symmetrization</span><br>
</span></div>
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<span><span> some processors have no G-vectors for symmetrization
<div> Message from routine sym_rho_init:</div>
<div> some processors have no G-vectors for symmetrization</div>
<div> Message from routine sym_rho_init:</div>
<div> some processors have no G-vectors for symmetrization</div>
<div><br>
</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> Error in routine n_plane_waves (1):</div>
<div> No plane waves found: running on too many processors?</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div><br>
</div>
<div> stopping ...</div>
<div><br>
</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> Error in routine n_plane_waves (1):</div>
<div> No plane waves found: running on too many processors?</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div><br>
</div>
<span> stopping ...</span><br>
</span></span></div>
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<span><span><span><span style="margin:0px;font-size:12pt;color:black;background-color:rgb(255, 255, 255)">Please suggest me if there is another way to find the vibrations. </span>
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Thank You</div>
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Regards,</div>
<span style="margin:0px;font-size:12pt;color:black;background-color:rgb(255, 255, 255)">Rutika</span><br>
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