The Tool Desk
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Start by identifying which layer failed
Do not respond to every Quantum ESPRESSO message by changing cutoffs, mixing, or k-points. The first useful question is whether pw.x actually read the input file. A parser error occurs before the scientific calculation starts. A missing pseudopotential is a file-location or file-content problem. An inconsistent DFT message is a compatibility problem between potential files. Errors such as cdiaghg and rdiaghg occur later, during diagonalization, and have several possible causes. A shared-library or MPI-redirection failure can happen before the program reads anything.
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| What you see | Most useful first check | Do not assume |
|---|---|---|
error while reading data or a namelist read error |
Inspect the exact input text, encoding, line endings, namelist order, and variable spelling. | That the line printed in the message is the only defective line. |
| Pseudopotential file not found | Resolve pseudo_dir and compare every filename in ATOMIC_SPECIES character by character. |
That a file for the same element, with a similar name, will be accepted. |
inconsistent DFT error |
Read the DFT flavor recorded in every UPF file and replace mismatched potentials. | That setting input_dft is a safe way to make incompatible files consistent. |
error in cdiaghg or rdiaghg |
Check geometry and potentials, then try a more robust diagonalization algorithm as a diagnostic. | That the pseudopotential is automatically the cause. |
error while loading shared libraries or no input consumption in MPI |
Check the executable’s runtime libraries and pass input explicitly with -i. |
That editing the namelist will fix a program that never opened it. |
Save the complete standard output and standard error, the input file, the command used to launch the job, the Quantum ESPRESSO version, and the machine or MPI environment. This record lets you distinguish a reproducible input defect from a platform-dependent failure.
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Fix pw.x read and namelist errors
Quantum ESPRESSO’s current pw.x input reference (version 7.5 documentation) requires plain ASCII text and a specific namelist order. A file can look normal in an editor and still contain a tab, a carriage return, a typographic quotation mark, or another byte that the Fortran input reader does not expect. The official warning is: “BEWARE: TABS, CRLF, ANY OTHER STRANGE CHARACTER, ARE A SOURCES OF TROUBLE USE ONLY PLAIN ASCII TEXT FILES (CHECK THE FILE TYPE WITH UNIX COMMAND "file")”.
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Check the file before changing the calculation
- Confirm that the run used the file you think it used. Print the command from the job script and verify the path and filename. An empty or wrong file can produce a generic read failure.
- Check size and type. Run
ls -l input.inandfile input.inon a preserved copy. Thefileresult should identify ordinary ASCII text rather than a document format or a file with unusual encoding. - Inspect hidden characters. Display the file with a tool that makes tabs and carriage returns visible, or inspect a small copy in a hex-aware editor. Look specifically for
^M(CRLF endings), tabs in places where values are expected, non-breaking spaces, and curly quotation marks. - Check the final newline. Add a normal line ending at the end of the file if it is missing. Keep the original unchanged so you can compare it later.
- Check names and spelling against the input reference. Namelist variables must be spelled exactly as documented. A misspelled variable can cause only a generic “Error while reading namelist” message.
- Check namelist order and terminators. Keep the namelists in the order required by the reference and ensure each one ends correctly before the next card begins. Do not place card data inside a namelist.
- Check array indices and dimensions. An index beyond the declared dimension is an input error even when the surrounding syntax looks valid.
When a file was created on another operating system, preserve it and convert a copy. For example, after confirming the original, use an appropriate conversion utility or iconv to produce plain ASCII text. Do not blindly run a conversion that silently replaces scientific symbols or quotation marks; inspect the result and rerun file.
Use card syntax exactly
Cards such as ATOMIC_POSITIONS, K_POINTS, and CELL_PARAMETERS are not namelist assignments. The input reference’s examples put a space between a card name and its option, for example ATOMIC_POSITIONS (bohr). Copy the documented spelling, punctuation, and ordering. A parser failure can be caused by one malformed card even if the namelists above it are correct.
Why the displayed line can mislead
Fortran compilers often report the namelist in which reading stopped, not the exact character that caused the failure. A stray comma, an unmatched quote, a malformed logical value, or a previous line with a hidden carriage return may be the real cause. Compare the input with a known-good minimal file, remove recently added blocks, and add them back one at a time. Keep the physical and chemical model unchanged until the parser accepts the file.
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Resolve a pseudopotential file-not-found error
Every species listed in ATOMIC_SPECIES has a pseudopotential filename. Quantum ESPRESSO must find that exact filename in the directory selected by pseudo_dir. The documented default is $ESPRESSO_PSEUDO when that environment variable is set; otherwise it is $HOME/espresso/pseudo/. Consequently, a job can work interactively and fail in a batch queue if the environment or working directory differs.
Verify the path and names
- Read the input rows. For each species, copy the filename exactly as it appears after the mass and element label in
ATOMIC_SPECIES. Case, punctuation, compression suffixes, and every character matter. - Determine the effective directory. If the input sets
pseudo_dir, resolve that path as the job sees it. Otherwise check whetherESPRESSO_PSEUDOis exported in the batch environment. If it is not, check$HOME/espresso/pseudo/. - List the directory from inside the job. Use
pwdandls -lin the same script or shell context that launchespw.x. Relative paths can point somewhere different when a scheduler changes the working directory. - Compare names literally. Use a filename comparison rather than relying on visual similarity. A file named
Si.UPFis not the same asSi.upfon a case-sensitive filesystem. - Check readability. Confirm that the job account can read the file and that it is not an empty, truncated, or unrelated download. The UPF header should be readable text, not an HTML error page.
Do not solve a path error by renaming files at random. Either correct pseudo_dir, place the required files in the intended directory, or change the input filename to the verified file. Record the final mapping from each chemical species to its potential.
Confirm format and calculation suitability
The input description assumes the newer UPF format. Quantum ESPRESSO supports PAW, ultrasoft, and separable norm-conserving potentials through its unified UPF format, while some calculation types impose additional restrictions. A potential that is readable is not necessarily valid for every workflow. Check the intended calculation against the potential family and the file’s stated valence configuration.
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Do not substitute an arbitrary potential merely because it has the right element symbol. Compare the exchange-correlation flavor, element and valence configuration, potential family, file readability, and evidence that it has been tested for systems like yours.
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Quantum ESPRESSO reads the DFT flavor recorded in the pseudopotential files and checks that the set is consistent. As a rule, all potentials in one calculation should have been generated with the same DFT flavor used by the calculation. Mixing, for example, files generated with different exchange-correlation choices can trigger an inconsistent DFT error or undermine the meaning of the result even if the run proceeds.
Inspect and replace, rather than override
- Identify every potential. Include all species, including elements introduced by an adsorbate, defect, dopant, or auxiliary calculation.
- Read the metadata. UPF headers and metadata identify the generating functional or DFT flavor. Record the value for each file.
- Choose one compatible set. Replace outliers with potentials generated using the same flavor and an appropriate generation recipe. Keep the family and valence choices scientifically defensible for the calculation.
- Regenerate the input mapping. Recheck every
ATOMIC_SPECIESfilename and the effectivepseudo_dirafter replacing files. - Only then rerun. Preserve the failed output so you can show exactly which metadata caused the mismatch.
The troubleshooting guide says that input_dft can force a functional only “at your own risk.” It is not a routine repair for mismatched pseudopotentials. Overriding the input label does not regenerate the files or make their underlying approximations compatible.
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Choose and validate pseudopotentials deliberately
The official pseudopotential overview identifies three supported families: PAW, ultrasoft, and norm-conserving. The best choice depends on the calculation, not on the element name alone. Some examples documented by Quantum ESPRESSO include certain meta-GGA calculations, Gamma-only phonon calculations, and third-order energy-derivative calculations that require norm-conserving potentials; the overview also notes that CP does not yet support PAW. These are calculation-specific restrictions, not a universal ranking of the three families.
Compare potential sets on the axes that matter
| Selection axis | Questions to answer |
|---|---|
| DFT flavor | Were all files generated with the same exchange-correlation flavor required by the calculation? |
| Potential family | Does the intended module or method support PAW, ultrasoft, or norm-conserving files in this case? |
| Format | Is each file in a readable UPF format and intact? |
| Valence configuration | Does the valence treatment include the states needed for the chemistry, oxidation states, magnetism, or bonding being modeled? |
| Validation evidence | Has the set been tested on simple systems and compared with an appropriate reference for the intended use? |
The Quantum ESPRESSO pseudopotential page identifies SSSP as a resource of verified potentials maintained by THEOS and MARVEL on Materials Cloud. It also says to test files on simple systems before serious calculations and to credit the pseudopotential authors. “always test the PPs on simple test systems before proceeding to serious calculations” is guidance for validation, not a guarantee that one collection suits every element or method.
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A practical validation sequence
- Run a small, well-understood cell containing each new element or a representative compound.
- Confirm that the file loads, the DFT metadata is consistent, and the expected valence charge is reported.
- Check basic convergence behavior with respect to the relevant wavefunction and charge-density cutoffs.
- Compare structural, magnetic, or energetic behavior with a trusted reference appropriate to the system.
- Only after these checks, use the set in a larger supercell, phonon calculation, molecular-dynamics run, or production relaxation.
Diagnose cdiaghg and rdiaghg diagonalization failures
cdiaghg and rdiaghg report a failure in an eigensolver or subspace diagonalization step. The official troubleshooting guide lists several possibilities: bad atomic positions or crystal or supercell data, a problematic pseudopotential such as one with ghost states or an ultrasoft charge-density issue, failure of the subspace algorithm, and buggy or incompatible numerical libraries. The message does not identify one cause by itself.
Check geometry and structural data first
- Verify that every atom has a valid species label and coordinates.
- Check units on
ATOMIC_POSITIONS,CELL_PARAMETERS, and lattice constants. - Look for overlapping atoms, an accidental zero or near-zero cell vector, impossible fractional coordinates, or a malformed supercell.
- Confirm that the number of coordinates matches
natand that species labels matchntyp. - For a restarted calculation, ensure that the geometry in the input is compatible with the saved data.
Use a robust algorithm as a diagnostic
Try conjugate-gradient diagonalization by setting diagonalization='cg'. The guide describes it as slower but robust. If available in the documented workflow, paro is another option to investigate. A successful run with a different algorithm does not prove that the original potential or geometry was wrong; it tells you that the failure is sensitive to the eigensolver path. Change one setting, keep the rest fixed, and compare the output.
Investigate potentials and numerical libraries
If the error persists, test the same potential on a simple structure. Pay particular attention to suspected ghost states and to ultrasoft charge-density behavior. Then compare runs across machines or builds. A failure that changes with a small parameter adjustment, compiler, BLAS/LAPACK implementation, or MPI layout may point to numerical-library or reproducibility issues rather than a chemical input defect. Keep the executable, library versions, processor count, and input in your record so the comparison is meaningful.
Separate execution and MPI problems from input problems
“Error while loading shared libraries”
This message indicates that the operating system could not load a library required by the executable. It is a machine or environment configuration problem, not evidence of malformed namelist syntax. Check the library search path, module environment, executable build, and scheduler environment used at runtime. A binary that starts only in an interactive shell may fail in a batch job because the required modules or environment variables were not exported.
Do these 3 things before closing this tab:
1Clear out junk files and repair common Windows errors2Fix the driver behind crashes, sound loss and screen glitches3Repair Windows errors before they cause bigger problemsWhen MPI never appears to consume the input
Some parallel launchers do not propagate shell redirection to every process as expected. If the program appears to start without reading the file, pass the input explicitly with the command-line form pw.x -i input.in (or the equivalent filename syntax supported by your build) rather than relying on < input.in. Confirm in the output that the expected title, cell, species, and atom count were read. Do not edit dozens of namelist settings until you know the executable opened the intended file.
Recover from restart and data-file errors
“Cannot recover or error reading recover file”
A recovery-file error can mean that the previous job left corrupted files or never produced the restart data the new job expects. The documented remedy is to restart from scratch. Before deleting anything, copy the old output and recovery directory if you need it for diagnosis. Starting over is safer than treating potentially corrupt data as a valid continuation.
Phonon data-file read failures
A phonon read error can arise from incomplete or bad data, or from data written by an incompatible code version. Check that the producing calculation completed, that all expected files are present and readable, and that the phonon and electronic-structure programs are compatible. If the data cannot be trusted, regenerate it rather than patching individual files.
Quick Recap
A controlled troubleshooting workflow
- Freeze the evidence. Copy the input, output, error stream, job script, executable version, and environment information.
- Classify the failure. Decide whether it is parser, file path, DFT consistency, diagonalization, loader/MPI, or restart related.
- Make the smallest relevant check. For a parser error, inspect encoding and order. For a missing file, resolve
pseudo_dir. For DFT inconsistency, inspect metadata. For diagonalization, check geometry and use a diagnostic algorithm. - Change one thing. Keep a short log of the exact edit and its result. Multiple simultaneous changes prevent you from identifying the cause.
- Test on a minimal case. Reduce the system only enough to isolate the failing potential, geometry, or execution path; do not treat a reduced calculation as proof that production settings are correct.
- Restore production settings deliberately. Once the cause is understood, reintroduce the original cell, k-point mesh, cutoffs, parallel layout, and restart mode one at a time.
Final checklist before rerunning pw.x
- The input is non-empty, plain ASCII, free of tabs and CRLF or other unusual characters, and ends with a newline.
- Namelists, cards, variable names, array indices, and card options follow the current input reference.
pseudo_dirresolves to the directory used by the actual job, not merely by an interactive shell.- Every
ATOMIC_SPECIESfilename exists, is readable, and is a valid UPF file. - All pseudopotentials use a compatible DFT flavor and a supported family for the intended calculation.
- Atomic positions, cell data, species counts, units, and restart files are internally consistent.
- If diagonalization failed, geometry and potential tests were performed before blaming the eigensolver.
- If MPI or the loader failed, the input was passed explicitly and the runtime libraries were checked.
- Old output and recovery data were preserved before a clean restart.
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