MatSQ Docs - Troubleshooting (en)
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You can check if the calculation in the module was normally finished by inspecting the status message.
Successfully finished (id : ####)

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

When the above message is displayed, then this means that 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 the calculation to fail. In this case, check that there is no problem with the calculation model or with the input script settings. Otherwise, a wrong parallelization setting could also explain the failed calculation. Refer to the Appendix, or to the official documentation of the simulation package for more information on the input script settings.
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), Crash message (LAMMPS) and Crash message (GAMESS) for more information about crash messages.






The “crash” file is created when a Quantum Espresso job fails. You can find the exact reasons of the calculation problem in job.stdout. Press the Job id to view the original data for that calculation.




Error in routine read_wfc (29):
cannot open restart file ./output/VLAB.save/wfc# for reading
This problem occurs because the required files are missing when performing a 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 do_projwfc (#):
Cannot project on zero atomic wavefunctions!
The pseudopotential file that was employed does not contain the atomic wave functions data that is required for DOS calculations. In this case, please use another pseudopotential file. For this, please refer to the ⑦ Pseudopotential of Quantum Espresso section to change pseudopotentials.


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 read_namelists (#):
could not find namelist &[namelist]
The input script contains less information than what is needed. The scf (PWscf) calculation in fact requires the &control, &system, and &electron namelists. In addition, the &ions namelist must be added for relax calculations, and both the &ions and &cell namelists must be added for vc-relax calculations.
For further information on the input script settings, refer to the Quantum Espresso input description or appendix.



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 the calculation. It usually occurs when a hexagonal structure is considered, and in this case using the 'PRIMITIVE' function of the Structure builder can solve the problem, as long as the deformation applied to the structure is relatively small. Consider using a different structure if this method does not solve the problem.


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-waves in the basis set generated in the original QE module, and those in the restart QE module. Therefore, in this case the saved potential and wave function files cannot be used. The practical solution is to perform new calculations with the same cell and atomic structures from the previous calculation.


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 Quantum Espresso module (restart Quantum Espresso module) may differ from the original one, or a file copy necessary for restart may have 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 bands (#):
gamma_only case not implemented
Check if 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 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 CPU cores being employed in the calculation. Therefore, reduce the number of cores for running the calculation.


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 CPU cores for running the calculation.




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 in our Materials Square platform.


Error in routine checkallsym (2):
not orthogonal operation
During a 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'" for instance shouldn't break the symmetry.

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



Error in routine cdiaghg (356):
problems computing cholesky
This is a common problem with Quantum Espresso, and is displayed when an error occurs in 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 points can be changed.


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

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

Parallelization
  • Number of cores per one node (PPN)



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 indeed present in the &control namelist of the input script.


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, select “inside” in the Move menu of Structure Builder. This error may be corrected by adding the “nosym = .FALSE.” keyword, but it is not recommended.


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 ggen 1 (#):
too many g-vectors
This error occurs when the parallel computing setup is incorrect. Reduce the number of CPU cores for calculations.




Error in routine rgen (135273):
too many r-vectors
This error occurs when the atoms are too close within the input structure. If it is a bulk structure, removing the “vdw_corr” keyword from the input script may solve the problem.






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.






When a GAMESS job fails, you can find the exact reasons of the calculation problem in job.stdout. Press the Job id to view the original data for that calculation.


SCF DID NOT CONVERGE
SCF UNCONVERGED
Convergence has failed If the output file contains a message with the above or similar expressions. Please try the following solutions. 1) Perform a new simulation by changing the initial structure. For the NEB calculation, it is recommended to perform geometry optimization for all images.
2) Perform a new simulation by using the loose convergence parameters.
ⅰ. Larger convergence tolerance
ⅱ. Enter or remove manually the DAMP=.TRUE. keyword under the $SCF group of the Input script.
3) Perform a new simulation with another basis set.



***** ERROR: MEMORY REQUEST EXCEEDS AVAILABLE MEMORY
PROCESS NO. 0 WORDS REQUIRED= 300899439 AVAILABLE= 250000000
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT 15:46:46 30-MAR-2021
The set memory size is insufficient to perform the calculation. Please try the following solutions. 1) Perform a new calculation with the same input script, except for the MWORDS keyword of the $SYSTEM group. You can copy the same input script from the previous module. After that, set the MWORDS keyword to a higher value of 250.
2) Please check your system is not too big to be considered with DFT methodology.



*** CHECK YOUR INPUT CHARGE AND MULTIPLICITY ***
THERE ARE 253 ELECTRONS, WITH CHARGE ICHARG= 1
BUT YOU SELECTED MULTIPLICITY MULT= 1
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT 06:58:16 22-APR-2021
The multiplicity or charge setting is wrong. Perform a new calculation by changing the charge or multiplicity.


*** SCFTYP=RHF MUST HAVE MULT=1 ***
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT 09:37:35 16-SEP-2021
Spin multiplicity option must be set as 1 (Singlet) when the SCF Type option is RHF (Default). Change the SCF Type option to others.
- UHF: Unrestricted Hartree Fock calculation
- ROHF: Restricted open shell Hartree-Fock.



ILLEGAL EXTENDED BASIS FUNCTION REQUESTED.
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT 04:40:13 28-SEP-2021
This error occurs when the basis set setting is wrong. 1) If you set the basis set as CUSTOM, please check that it contains all sufficient information. (You can check that by searching ‘$BASIS Group’ on the https://www.msg.chem.iastate.edu/gamess/GAMESS_Manual/docs-input.txt page.)
2) If you selected the basis set from MatSQ GUI, please refer to the https://www.basissetexchange.org page in order to find which elements are considered in the basis set.



*** ERROR: NO DATA TABULATED FOR SOLVENT=HEXANE

ALLOWED SOLVENTS ARE: WATER (OR H2O); METHANOL (OR CH3OH);
ETHANOL (OR C2H5OH); CHLOROFORM (OR CHCL3); METHYLENE CHLORIDE (OR CH2CL2);
1,2-DICHLOROETHANE (OR CH2CLCH2CL); CARBON TETRACHLORIDE (OR CCL4);
BENZENE (OR C6H6); TOLUENE (OR C6H5CH3); CHLOROBENZENE (OR C6H5CL);
NITROMETHANE (OR CH3NO2); N-EPTANE (OR C7H16); CYCLOHEXANE (OR C6H12);
ANILINE (OR C6H5NH2); ACETONE (OR CH3COCH3); TETRAHYDROFURAN (OR THF);
DIMETHYLSULFOXIDE (OR DMSO)

DATA FOR OTHER SOLVENTS CAN BE ADDED TO THE DATABASE IN ROUTINE "DATSOL"
OR DIRECTLY INPUT IN THE NAMELIST $PCM (SEE INSTRUCTIONS).
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT 07:05:31 22-APR-2021
In this case, there is an invalid value at the input of the Solvent effect = CUSTOM setting in the $PCM group. Please refer to the https://www.msg.chem.iastate.edu/gamess/GAMESS_Manual/docs-input.txt page, and find the relevant content by searching for the 'SOLVNT = ' string.



WARNING: EIGENVECTOR ROUTINE -EINVIT- DID NOT CONVERGE FOR VECTOR 2
NORM = 3.86E-05 PERFORMANCE INDEX = 8.63E+02
A HALT WILL OCCUR IF THE PERF.IND. EXCEEDS 100.0
WARNING: EIGENVECTOR ROUTINE -EINVIT- DID NOT CONVERGE FOR VECTOR 6
NORM = 3.00E-05 PERFORMANCE INDEX = 1.11E+03
A HALT WILL OCCUR IF THE PERF.IND. EXCEEDS 100.0
EINVIT HAS FAILED TO CONVERGE FOR VECTOR 6
GLDIAG FAILURE IN -BKRNR-
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT 08:02:33 12-JUL-2021
This means that the Force vector convergence has failed.
1) Perform a new simulation by changing the initial structure.
2) First, roughly optimize the initial structure with Hartree-Fock and 3-21G basis set. Next, import the final geometry to the Structure Builder using the MODULE menu. After that, perform a new calculation from the final structure.


0OPTIMIZATION ABORTED.
-- GRADIENT OUT OF RANGE
-- MAXIMUM ALLOWED FORCE (FMAXT) = 10.000
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT 04:37:04 28-SEP-2021
The initial geometry is wrong. (e.g. interatomic distances which are too close). In this case, perform a new calculation with another initial structure.


ERROR IN $FORCE INPUT, PLEASE FIX AND TRY AGAIN.
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT 07:28:59 09-APR-2021
This occurs when the user has entered an invalid value for the Temperature (K) keyword in the $FORCE group.
When entering multiple temperatures in an array format, please remember to use a comma (,) or space ( ). Enter 0.001 when referring to absolute zero, instead of an actual 0.



*** ERROR! THERE ARE NOT 5 OR 6 TRANS/ROT MODES NUM T/R= 9 EIGENVALUES=
-0.0000000000 -0.0000000000 0.0000000000 0.0000000000 0.0000000000
0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0351694358
0.0524212508 0.0670875556 0.0764260302 0.4118238881 0.7025372688
0.8776813996 0.9499106386 1.4169745245
THE CAUSE OF THIS IS OFTEN CORRUPTION OF THE HESSIAN
MATRIX AFTER MANY STEPS. THE FIX MAY BE AS SIMPLE AS
RESTARTING THE COMPUTATION, OR MIGHT REQUIRE THAT YOU
CONSIDER CHANGING THE COORDINATES BEING USED.
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT 09:33:29 17-NOV-2021
The error occurred when the calculation is Hessian. The total number of translational and rotational normal modes should be 5 (linear) or 6 (non-linear). Hence, in this case, perform a new calculation with another initial geometry or input parameters.



RAMAN SPECTRUM REQUIRES A PREVIOUSLY COMPUTED $HESS
NUCLEAR FORCE CONSTANT MATRIX AS INPUT TO THIS RUN.
PLEASE OBTAIN THIS MATRIX BY A RUNTYP=HESSIAN JOB.
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT 04:47:00 25-MAR-2021
The required Hessian matrix calculation was not considered when a Raman calculation (RUNTYP=RAMAN) is attempted. Perform the Raman calculation by changing the Hessian matrix to the “CALC” setting within the $STATPT group. ($STATPT HESS=CALC)
Alternatively, connect the new GAMESS module to the preceding optimization GAMESS module that correctly implemented the Hessian matrix calculation.



WARNING!! MODE SWITCHING WAS FOLLOWING MODE 1, NOW FOLLOWING MODE 2

TRYING TO FOLLOW MODE WITH EIGENVALUE EXACTLY ZERO.
THIS IS PROBABLY A TRANSLATIONAL OR ROTATIONAL MODE?

YOU MAY WISH TO FOLLOW A DIFFERENT MODE BY ENTERING
-IFOLOW-,
OR YOU MAY WISH TO ENTER BETTER STARTING COORDINATES
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT 09:22:09 22-JUL-2021
This implies that it is impossible to find the imaginary frequency from the input transition state. Hence, perform a new simulation by changing the initial structure.


SOMETHING WRONG.THERE ARE NO VECTORS TO BE ADDED
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT 09:43:28 09-AUG-2021
This refers to a problem in TDDFT calculations. In this case, please follow one of the following strategies: 1) After the initial geometry optimization, perform the TDDFT calculation from a new GAMESS module by connecting it to the optimization GAMESS module.
2) Perform a new simulation by changing the initial parameters.



XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
Z-VECTOR FAILED TO CONVERGE
XXXXXXXXXXXX STOP XXXXXXXXXXXXX
ITER/MXITER= 51 / 50
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT 09:51:23 09-AUG-2021
This means that the Z-VECTOR convergence required for excitation state calculations has failed.
1) After the initial geometry optimization, perform the TDDFT calculation from a new GAMESS module by connecting it to the optimization GAMESS module.
2) Perform a new simulation by changing the initial parameters.



* Examine atom order of the reactant and product.
Error of atom order --- 6 8.0 1.0
Error of atom order --- 7 1.0 8.0
Caution: the number of different atom orders is2 (icnt).
Error: atom orders are different. icnt=2
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT 02:39:32 23-JUL-2021
It occurs due to an invalid atom order setting when generating NEB images.
If the order of atoms in the initial, intermediate (via point), or final image is changed, the atoms are thought to be changing their chemical identity during the reaction. Naturally, this causes the error.
Even if atoms of the same element are inter-changed with each other, coordinate collisions may occur in the reaction path. Therefore, please carefully consider this possibility. You can check and change the atomic order using the EDIT menu of the Structure Builder module. The atomic order can be changed by clicking the arrows (▲, ▼) to the left of the atom ID.
It is also effective to select a specific atom in the Visualizer, then go to another list in the Structure list, and check how the selected atom will exactly progress during the reaction.



!!!!! TOO MANY STEPS TAKEN IN CONSTRAINED OPTIMIZATION
MAX GIVEN (MXOPT) = 20
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT 02:57:07 23-JUL-2021
You may have used inappropriate geometry or input parameters.
1) Perform a new IRC calculation with another initial structure.
2) Perform a new IRC calculation by changing the MXOPT setting of the $IRC group to a larger value.



RADIUS IN CIRCLE OPTIMIZATION 0.0633055 DEVIATES SIGNIFICANTLY FROM CONSTRAIN CONDITION 0.0500000
IT IS POSSIBLE THAT THE NEXT IRC POINT IS CLOSE TO A MINIMUM
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT 02:56:48 23-JUL-2021
You may have used an inappropriate geometry or input parameters. Therefore, in this case, perform a new IRC calculation with another initial structure.