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Problem contains processor column with zero width Date: 2022/03/17 22:26 Name: Wei Li   <liwei0099@gmail.com> Dear developers, dear everyone, I want to test on H2 molecule, I modified the Methane.dat file, and paste the coordinates of H2. Species.Number 1 <Definition.of.Atomic.Species H H5.0-s1 H_PBE19 Definition.of.Atomic.Species> # # Atoms # Atoms.Number 2 Atoms.SpeciesAndCoordinates.Unit Ang #FRAC # Ang|AU <Atoms.SpeciesAndCoordinates 1 H 0.0 0.0 -0.37 0.5 0.5 2 H 0.0 0.0 0.37 0.5 0.5 Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit Ang # Ang|AU <Atoms.UnitVectors 10.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 10.0 Atoms.UnitVectors> after I run the code with the modified input file, it terminates with error, whereas the example Methane.dat input file without error: Num. of grids overlapping with atom 1 = 20364 Num. of grids overlapping with atom 2 = 20364 { 2, 1}: On entry to DESCINIT{ 3, 1}: On entry to DESCINIT parameter number 9 had an illegal value { 3, 1}: On entry to DESCINIT parameter number 9 had an illegal value { 3, 1}: On entry to { 3, 2}: On entry to parameter number 9 had an illegal value ******************* MD= 1 SCF= 1 ******************* <Cluster> Solving the eigenvalue problem... ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width ERROR: Problem contains processor column with zero width could you please help me check it? best, Wei

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Re: Problem contains processor column with zero width ( No.1 ) Date: 2022/03/19 13:07 Name: Naoya Yamaguchi Dear Wei, Although I reproduced your issue, you should decrease the number of MPI processes, since the total number of PAOs is 2. Therefore, the eigenvalue problem is solved with a 2x2 matrix in this case, and a single (MPI) process is enough. I also confirmed that this issue occur when the number of MPI processes are larger than the number of the matrix elements, that is, 4. Regards, Naoya Yamaguchi Re: Problem contains processor column with zero width ( No.2 ) Date: 2022/03/20 03:46 Name: Wei Li  <liwei0099@gmail.com> Thank you Naoya very much for your helps. Now the issue solved. btw, can you also point me which module/function/code/variables can output the AO basis function in opened? Best, Wei

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