The Quantum Espresso Module displays why the calculation had failed. The reason is a lot, so MatSQ divides that into the type.

This job is normally finished (id : #### )
Your job have successfully finished. However, if the scf step reached max scf step, you should check the energy had achieve convergence. To make convergence, see restart job .

This job is not finished yet (id : #### )
Your job is still running. This message will change to another message after the job finishes.

This job is not converged (id : #### )
One calculation consists of scf steps which consist of a set of iteration step. You will find the message 'convergence NOT achieved after # iterations: stopping' at the 'job.stdout' file on the data page.
This message displayed because the iteration steps had reached the max iteration step before achieving convergence.
To make convergence, You should set a bigger value to the ‘max iteration steps’ to achieve convergence. see restart job .


This job was crashed: pw.x error(0) (id : #### )
pw.x calculation which is the default structure/energy calculation was crashed.
This message means the job has a problem running calculation.
Please check your input script and whether not the calculated model is too small or too big.
For further information, see setting input parameter and QE input description .


This job was crashed: projwfc.x error(1) (id : #### )
The default calculation (pw.x) was normally finished, but post-processing step was failed.
MatSQ does basic calculation simultaneously with post-processing (projwfc.x) to get DOS data, so you can skip this message if you don’t need DOS data.


This job was crashed: electron charge density(2) (id : #### )
The default calculation (pw.x) was normally finished, but post-processing step was failed.
MatSQ does basic calculation simultaneously with post-processing (pp.x) to get electron charge density data, so you can skip this message if you don’t need charge density data.


This job was crashed: V_bare V_H potential(3) (id : #### )
The default calculation (pw.x) was normally finished, but post-processing step was failed.
MatSQ does basic calculation simultaneously with post-processing (pp.x) to get electron charge density data, so you can skip this message if you don’t need charge density data.


This job was crashed: electron localization function(4) (id : #### )
The default calculation (pw.x) was normally finished, but post-processing step was failed.
MatSQ does basic calculation simultaneously with post-processing (pp.x) to get electron charge density data, so you can skip this message if you don’t need charge density data.


This job was crashed: charge density minus superposition of atomic densities(5) (id : #### )
The default calculation (pw.x) was normally finished, but post-processing step was failed.
MatSQ does basic calculation simultaneously with post-processing (pp.x) to get electron charge density data, so you can skip this message if you don’t need charge density data.



This job was crashed: unknown reason(6) (id : #### )
This job was crashed: unknown reason(d) (id : #### )
The calculation was crashed due to an unknown reason haven't found. Please send report using ‘Report issue ’ button.


If the Quantum Espresso job fails, a 'crash' file be created. And the reason of crash be written in 'job.stdout' which is the output file. Click the job id to go to the data page to read these files.


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

This error caused by wrong setting of parallel computing. Set less the number of cores.




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

This error caused by wrong setting of parallel computing. Set less the number of cores.




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

The input script of the QE module (restart QE module) differs from the original one, or the file copy failed. Check the input script or repeat at first.



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

There is a error or typo in K-POINTS card. Check your K-POINTS card of input script.



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

The used pseudopotential file have no atomic wavefunctions data. Please use other pseudopotential file.



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

The input script is containing less information than need.
The scf (default) calculation need &control, &system, &electron namelist. The relax calculation need to add &ions namelist, and vc-relax calculation need to add &ions, &cell namelist.
For further information of making input script, see QE input description or appendix .




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

This error represents at the vc-relax or projwfc. In vc-relax, restart calculation with new cell parameters. In projwfc, clean the structure by doing 'to Inside' at the Move&Rotate menu and do scf using this model.
Otherwise, you should add the keyword 'nosym=.FALSE.'.




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

This error occurs due to the mismatch of the original input script and restart input script. In the restart calculation, you can change just some of the parameters. Most of all should be same.



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

'occupation = "tetrahedra"' should be set with The k-points {automatic} . k-point {automatic} means Monkhorst pack which sampling k-point uniformly in the Brillouin zone.



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

Please check the K-point is not selected as {GAMMA}. Some of the calculation might not support from gamma calculation. You should perform the new scf(relax) calculation or restart job as 'nscf' calculation from the original scf calculation with setting larger K-points. Select {automatic} and set k-points value to >1. See 'Restart' section.



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

Use a larger 'cell_factor' value. The QE Default value is 2.0, but MatSQ use 1.2 as default.



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

Please add 'wf_collect=.true.' sentence in the '&control' namelist and restart calculation.



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

This crash occurs when atoms are too close. If your structure is bulk, check if there is 'vdw_corr' keyword in input script, and delete that.


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine checkallsym (2):
not orthogonal operation
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

When this error occurs during vc-relax calculation, this crash due to the broken of symmetry. If you used the 'cell_dofree' flag, there is a note written 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 input structure.





If the LAMMPS job fails, the reason for crash be written in 'job.stdout' which is the output file. Go to the data page and click the job to read these files.


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 caused by wrong Force field file. Please select another Forcefield.

This page has been created by SimPL. Last update: April 22 2019