9 Frequently Asked Questions (FAQ)

9.1 Common License Error Messages

  • Error message: Error code: -10, Get License File Error

  • Error details: License file not found or insufficient permissions to open it.

  • Error message: Error code: -20, Get License Product Error

  • Error details: Failed to get product information

  • Error message: Error code: -30, Check Local Environment Error

  • Error details: Local hardware information verification error

  • Error message: Error code: -40, Check Install Path Error

  • Error details: Local install path verification error

  • Error Message: Error code: -50, Check Validate White User Error

  • Error details: Whitelist validation error, the current user is not in the whitelist.

  • Error message: Error code: -60, Check Device Studio license Error

  • Error Details: Incorrect DS product information

  • Error message: Error code: -70, Check Device Studio license Error

  • Error details: DS is not able to use the DS-PAW software from the product catalog

  • Error message: Error code: -80, Check Device Studio license Error

  • Error details: DS-PAW's current version in DS license is higher than the registered version

  • Error message: Error code: -90, Check Device Studio license Error

  • Error Details: DS-PAW in the DS license has expired. Registration validity

9.2 Inputcheck: Common Error Messages for Input Files

  • Error message: Parameters task error

  • Error details: Incorrect task parameter name or parameter setting

  • Error Message: Parameters Check error

  • Error Details: Parameter Name Error

  • Error Message: Parameters type error

  • Error details: Parameter type setting error

  • Error Details: Parameters data error

  • Error details: Issue with optional parameter value settings

  • Error message: Parameters size error

  • Error details: Issue with parameter size dimensions

  • Error message: Parameters range error

  • Error details: Parameter range error

  • Error message: Structure key error

  • Error details: Missing key in structure file

  • Error message: Structure type error

  • Error details: Keyword settings are incorrect in the structure file

  • Error message: Structure size error

  • Error details: Incorrect data size in the structure file

9.3 Common Error Messages During Calculation

  • Error Codes: E1015/E1011/E1012/E1014/E1005

  • Error Details: Error reading K-points

  • Solution: Increase the k-point density in all directions (try increasing by about 20%, but do not increase the k-points corresponding to the vacuum direction) or modify cal.smearing and cal.sigma, e.g., set cal.smearing = 1, cal.sigma = 0.05

  • Error code: E1188

  • Error details: More than 4 k-points are required when using the tetrahedron method

  • Solution: Increase the k-point density in each direction (try increasing by about 20%, no need to increase k-points in the vacuum direction) or modify cal.smearing and cal.sigma, e.g., set cal.smearing = 1, cal.sigma = 0.05

  • Error code: E1005

  • Error details: k-point shift read error

  • Solution: Try using cal.ksampling= G

  • Error Message: E1013

  • Error Details: K-point path read error

  • Solution: Try using cal.ksampling= G

  • Error Message: E1022

  • Error details: Error occurred when reading eigenvalues from wave.bin

  • Solution: Adjust the input parameters of the two calculations to obtain the correct wave.bin

  • Error message: E1024

  • Error details: The grid size generated by the current calculation is inconsistent with that read from rho.bin

  • Solution: Adjust the input parameters for both calculations to obtain the correct rho.bin

  • Error Message: E1042/E1041

  • Error details: ZBRENT algorithm encountered an error while searching for the root function

  • Solution: Read the structure from the log file before the error, generate a new structure file, then increase the convergence accuracy with scf.convergence to continue the calculation; or modify the relaxation algorithm to relax.methods = QN and recalculate

  • Error message: E1063

  • Error details: An error occurred when executing the LAPACKE_zhegv_work function while using the davidson block method

  • Solution: Adjust cal.methods

  • Error message: E1064

  • Error Details: An error occurred during the LAPACKE_zhegv_work function execution during diagonalization

  • Solution: Adjust cal.methods

  • Error message: E1073

  • Error details: Error occurred during parallel acceleration

  • Solution: Disable the -pob command in the submission script and resubmit the job.

  • Error Message: E1115

  • Error details: Lattice volume is zero

  • Error message: E1186

  • Error details: An error occurred while inverting the rotation matrix

  • Solution: Turn off symmetry sys.symmetry = false

  • Error Message: E1187

  • Error details: Error occurred while inverting the rotation matrix

  • Solution: Try using cal.ksamping= MP

  • Error message: E1226

  • Error Details: Error occurred during expansion

  • Solution: Check and modify the structure file

  • Error message: E1248

  • Error Details: An error occurred in the LAPACKE_zpotrf_work function during the orthogonalization of the wave function.

  • Solution: Set sys.symmetry = false and reduce relax.stepRange

  • Error message: E1249

  • Error details: An error occurred in the LAPACKE _ztrtri _work function during the orthogonalization of wave functions.

  • Error message: E2024/E2025

  • Error details: An error occurred when inverting the rotation matrix

  • Solution: Improve the accuracy of symmetry judgment, such as setting sys.symmetryAccuracy = 1.0e-6

  • Error message: E3058

  • Error Details: Pseudopotential reading error

  • Solution: DS-PAW currently provides 72 element pseudopotentials and does not support calculations with elements outside of the pseudopotential library; if the calculation system contains custom element names, you need to copy the corresponding files from the pseudopotential library to the calculation directory and rename them

  • Error Message: E4001

  • Error Details: Mismatch between the number of initial projection orbitals and Wannier functions in the Wannier calculation

  • Solution: Adjust the number of initial projection orbitals in the structure.as file, or modify the parameter wannier.functions in the input.in file to make the two numbers consistent.

  • Error message: E4024

  • Error Details: Incorrect freezing window settings for Wannier calculation

  • Solution: The number of bands within the frozen window must not exceed the number of Wannier functions. Reduce the frozen window.

  • Error message: Failed to converge the scf calculation

  • Error message: Electronic steps did not converge within the set number of steps.

  • Solution: Try modifying the algorithm to cal.methods = 1, or increase cal.totalBands.

9.4 Version FAQs

` 1. Compatibility Issues between DS-PAW and Device Studio: `

  • Why can't the band structure and phonon spectra generated by DS-PAW 2023A be opened in Device Studio?

    DS-PAW 2023A changed "Band" to "BandEnergies" in output files to better reflect the physical meaning of the data, based on user suggestions. Compatibility has been implemented in the updated Device Studio 2022B-2.0.6 version. Alternatively, you can rename "BandEnergies" back to "Band" in the output file to allow it to be opened in versions of Device Studio prior to 2022B-2.0.6.

  • Why can't the NEB data generated by DS-PAW 2023A be opened in DS?

    DS-PAW 2023A has adjusted the output files based on user suggestions. This includes unifying labels in neb0N.json/neb0N.h5 and neb.json/neb.h5, and adjusting the data structure to make the physical meaning of the data clearer. To ensure compatibility with the current version of Device Studio, we provide several neb processing scripts to meet various needs. For example, the neb_visualize.py script can be used to view any structure during the neb optimization process, convert the final neb configuration into an xyz trajectory file. The neb_check_results.py script can print the energy and force tables for each configuration in the NEB calculation, plot the energy barrier, and plot the energy and force convergence graphs for each image. For detailed usage instructions, please refer to the transition state data processing section in Auxiliary Tool User Guide. The 2023A version of Device Studio has been updated for compatibility. Please update Device Studio if you are unable to open the files.

  1. Why is hybrid functional calculation no longer supported for task=band in DS-PAW 2023A?

    Due to the special nature of hybrid functionals, the actual calculation process for band structure calculations using task=band and io.band=true is identical. To avoid user confusion regarding the difference between the two, we no longer support hybrid functional calculations with task=band (non-self-consistent calculations).