MatSQ Docs - Troubleshooting (Eng)

You can check the calculation in the module was normally finished from the status message.

Successfully finished (id : ####)

The calculation is completed successfully.
For the DFT calculation from 'Quantum Espresso' module, if the max scf step set by the last scf step is reached when check the energy module, open the raw-data to verify that the energy convergence has been completed. If the energy convergence has failed, refer to the restart job section.
For the MD calculation from 'LAMMPS' module, you can check the result at the 'Result' tab. But in case of the 'Custom' template, you can check the results by adding and connecting the 'Movie' module and 'Energy' module.

The job is still in progress. This message can be viewed from the moment you press ‘Start Job!’ until just before the calculation is finished. When the calculation is finished, this message is replaced with a different one.

Crashed (id : ####)

This message appears when a problem causes calculation to fail. Check that there is no problem with the calculation model or with the input script settings. Otherwise, the wrong parallelization setting can cause the failed calculaiton. Refer to the setting input parameter, Quantum Espresso input description, and LAMMPS Manual for more information on the input script setting.
Refer to the original data (job.stdout) or CRASH file on the Data page for more information about the error. Refer to the Crash Message (Quantum Espresso) and Crash message (LAMMPS) for more information about crash messages.

When a Quantum Espresso job fails, a “crash” file is created with the reason for the failure. The reasons can also be found in job.stdout, which is an output file. Press the Job id to view the original data for that calculation.

Error in routine ggen 1 (#):
too many g-vectors

This error occurs when the parallel computing setup is incorrect. Reduce the number of cores for calculations.

Error in routine n_plane_waves (#):
No plane waves found: running on too many processors?

This error occurs when the parallel computing setup is incorrect. Reduce the number of cores for calculations.

Error in routine pw_readfile (#):
error opening xml data file

This is an error that may occur in Restart calculations. The input script of the QE module (restart QE module) may differ from the original one, or a file copy for restart may have been failed. Check the input script and try again.

Error in routine card_kpoints (#):
error while reading crystal k points

There is a typo in the K-POINTS card text. Check the K-POINTS card of the input script.

Error in routine do_projwfc (#):
Cannot project on zero atomic wavefunctions!

The pseudopotential file you used has no atomic wave functions data that is required for DOS calculations. Use another pseudopotential file. Refer to the ⑦ Pseudopotential of Quantum Espresso section to change pseudopotentials.

Error in routine read_namelists (#):
could not find namelist &[namelist]

The input script contains less information than needed. The scf (PWscf) calculation requires &control, &system, and &electron namelist. The &ions namelist must be added for relax calculations, and the &ions and &cell namelist must be added for vc-relax calculations.
For further information on the input script settings, refer to the QE input description or appendix .

Error in routine ggen (#):
smooth g-vectors missing !

This error may be found in vc-relax or projwfc calculations. For vc-relax calculations, recalculate with changed cell parameters. For projwfc calculations, perform “inside” in the Move menu of Structure Builder. This error may be corrected by adding the “nosym = .FALSE.” keyword, but it is not recommendable.

Error in routine read_rho_xml (#):
dimensions do not match

This error occurs when the restart calculations cannot be performed because of a difference between the number of plane-wave basis generated by input script of the original QE module and the restart QE module. Saved potential and wave function files cannot be used. Practical solution is performing new calculations with cell and atomic structures from the previous calculation.

Error in routine tetra_init (#):
cannot remap grid on k-point list

When you set the occupation to tetrahedra, you must set the k-points option to {automatic}. The {automatic} option refers to the Monkhorst-Pack that allows the even sampling of k-points in the Brillouin zone.

Error in routine bands (#):
gamma_only case not implemented

Check that the k-point option is set to {GAMMA}. Some calculations may not support the gamma k-point. Select another option (such as {automatic}) and recalculate.

Error in routine scale_h (#):
Not enough space allocated for radial FFT: try restarting with a larger cell_factor.

You need to increase the value of the “cell_factor” keyword. The default value in Quantum Espresso is 2.0, but 1.2 is the default value set by Materials Square.

Error in routine projwfc (#):
pw.x run with a different number of procs/pools. Use wf_collect=.true.

Check if the “wf_collect=.TRUE.” keyword is omitted in the &control namelist of the input script.

Error in routine rgen (135273):
too many r-vectors

This error occurs when the atoms are too close to the input structure. If it is a bulk structure, removing the “vdw_corr” keyword from the input script may solve the problem.

Error in routine checkallsym (2):
not orthogonal operation

During the vc-relax calculation, this problem is caused by broken symmetry. When this happens, the run is stopped because the number of k-points calculated for the starting configuration may no longer be suitable.
Possible solutions:
- start with a nonsymmetric cell
- use a symmetry-conserving algorithm: the Wentzcovitch algorithm "cell_dynamics='damp-w'" shouldn't break the symmetry.

If you used the 'cell_dofree' keyword, see the following note in the pw.x input description.
BEWARE: if axis are not orthogonal, some of these options do not work (symmetry is broken).

Error in routine checkallsym (1):
some of the original symmetry operations not satisfied

There may be a problem with the initial structure.

Error in routine blk2cyc_zredist (1):
nb less than the number of proc

This error occurs in the projwfc.x calculation. This error can be caused by too many cores. Reduce the number of cores for calculations.

Error in routine read_wfc (29):
cannot open restart file ./output/ for reading

This problem occurs because the required files are missing when performing restart calculation. When restarting with SCF, Relax, or vc-relax, the calculation is continued from the end of the original calculation. Therefore, if the input parameters are set differently when restarting, the files created in the original calculation and the files required for the new calculation are different.

Error in routine d_matrix (2):
D_S (l=2) for this symmetry operation is not orthogonal

This error occurs when the symmetry of the structure is not maintained during calculation. It usually occurs in a hexagonal structure, and if you using the 'PRIMITIVE' function of the Structure builder can solve the problem without applying a large deformation to the structure. Consider using a different structure if the method does not solve the problem.

Error in routine cdiaghg (356):
problems computing cholesky

This is a common problem with Quantum Espresso and is displayed when an error occurs when setting the grid.In some cases, the problem may not occur when submitting a new calculation with the same input.
You can try changing the following so that the grid point can be changed.

Initial structure
  • Cell parameter (Lattice)
  • Atomic positions (Basis)

Input script
  • k-point
  • Cutoff energy (Ecut(wfc))
  • Pseudopotential

  • Number of cores per one node (PPN)

When a LAMMPS calculation fails, the output file, “job.stdout,” writes down the reason for the crash. Check the corresponding file from the Data page.

WARNING: number of globals in ffield file is 0!
ERROR: Non-existent ReaxFF type (../pair_reaxc.cpp:333)
Last command: pair_coeff * * ffield C H O N S Si Pt

This error is caused by using an invalid forcefield file. Select another forcefield to proceed with the calculation.

This page has been created by SimPL. Last update: Sep 10, 2021