TroubleShooting

Quantum Espresso
If the calculation is not finished normally, the Quantum Espresso module displays a Crash message. MatSQ has categorized the reasons for calculation failures by type.

This job is has been finished normally The calculation is completed successfully. However, if the max scf step set by the last scf step is reached when check the energy module, open the original data to verify that the energy convergence has been completed. If the energy convergence has failed, refer to the restart job section.

This job is running 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.

This job is not converged A calculation consists of several scf steps, and each scf step consists of several iteration steps. If the difference of energy or force value at each stage is less than the set threshold value, then the energy convergence is said to have been achieved. If this message is displayed in a module, the “job.stdout” file of the data page contains the message, “convergence NOT achieved after # iterations: stopping.” The message indicates that convergence has not been achieved even though the set maximum output steps have been reached. To achieve convergence, increase the “max iteration steps” value to recalculate, or refer to the restart job section. Users may change parameters related to scf convergence, such as mixing_beta, or stopping criteria if the job has not been converged after very many steps.

This job was crashed: pw.x error(0) You may find this message on the PWscf tab. This message appears when a problem causes the basic structure/energy calculation to fail. Check that there is no problem with the calculation model or with the input script settings. Refer to the setting input parameter and QE input description documentation 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) for more information about crash messages.

This job was crashed: projwfc.x error(1) You may find this message on the DOS tab. When you add a DOS tab, post-processing (projwfc.x) following a PWscf (pw.x) calculation is performed, but the acquisition of the DOS data failed for some reason. Make sure that the SCF calculation has finished as normal.

This job was crashed: electron charge density(2) You may find this message on the Charge Density tab. When you add a Charge Density tab, post-processing (pp.x) following a PWscf (pw.x) calculation is performed, but the acquisition of the electron charge density data failed for some reason. Make sure that the SCF calculation has finished as normal.

This job was crashed: V_bare V_H potential(3) You may find this message on the Charge Density tab. When you add a Charge Density tab, post-processing (pp.x) following a PWscf (pw.x) calculation is performed, but the acquisition of the total potential (V_bare + V_H + V_xc) data failed for some reason. Make sure that the SCF calculation has finished as normal.

This job was crashed: electron localization function(4) You may find this message on the Charge Density tab. When you add a Charge Density tab, post-processing (pp.x) following a PWscf (pw.x) calculation is performed, but the acquisition of the electron localization function (ELF) data failed for some reason. Make sure that the SCF calculation has finished as normal.

This job was crashed: charge density minus superposition of atomic densities(5) You may find this message on the Charge Density tab. When you add a Charge Density tab, post-processing (pp.x) following a PWscf (pw.x) calculation is performed, but the acquisition of the charge density - superposition of atomic densities data failed for some reason. Make sure that the SCF calculation has finished as normal.

This job was crashed: unknown reason
The calculation failed for unexpected reasons. Please leave a message through the Report issue button.


Crash message (Quantum Espresso)
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.

Too many g-vectors

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



No plane waves found

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



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 while reading crystal k points

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


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.


Could not find 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 .


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.


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.


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.


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.


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.


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.


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.


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).


Some of the original symmetry operations not satisfied

There may be a problem with the initial structure.


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.


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.


problems computing cholesky

You can change the initial conditions, such as the initial structure, input script, or parallelization options, to avoid the same problem.


LAMMPS
When the calculation of the LAMMPS module is finished, a finish message is displayed.

This job is has been finished normally The calculation was normally finished. You can play the trajectory by adding the Movie module. However, be aware that the total number of steps in the trajectory is the maximum number of steps that you had set, rather than the actual number obtained from the calculation.


Crash message (LAMMPS)
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.

Non-existent ReaxFF type

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