[Pw_forum] GIPAW 5.3.0 "problems computing cholesky"

[Elward, Jennifer M CTR USARMY RDECOM ARL (US)]

Hello,

I am trying to use the GIPAW module with QE to compute magnetic susceptibility and NMR parameters. I am using QE v5.3.0 and GIPAW v5.3.0. My system has 120 atoms and the input file for GIPAW is copied below.

&inputgipaw
        job = 'nmr'
        prefix = 'al2o3_er'
        isolve = 0
        tmp_dir= './'
        iverbosity = 1
        q_gipaw = 0.01
        spline_ps = .true.
        use_nmr_macroscopic_shape = .false.
/

The error I receive is the following,

Error in routine  cdiaghg (1431):
      problems computing cholesky

It seems as though this is a common problem and I have seen the potential solutions which included adding -ndiag 1 to the execution, changing isolve from 0 to 1 or modifying q_gipaw from 0.01 to a higher number. I have tried these solutions as well but the error I receive above remains.

I was wondering if there were any additional solutions to this problem or other parameters to change to make the susceptibility calculation work? Input and output files are attached.

Thanks very much!

Jennifer Elward, PhD
Army Research Laboratory




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