[Pw_forum] GIPAW in qE 5.0.3 - problems computing cholesky decomposition

[roberta pigliapochi]

Dear all,
I would like to calculate nmr chemical shielding and g-tensors by using the
gipaw module, but I'm given the following error message:

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine  pzpotrf (319):   problems computing cholesky
decomposition
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

I have configured qE 5.0.3 by compiling it  --with-scalapack, and tried to
run the jobs with or without explicitly disabling parallel diagonalization
('ndiag -1' on the command line) without any improvement. (no error message
whatsoever is given when calculating the hyperfine tensor on the same
system, though).
Could anyone please help me solve this?
Input and output files for the nmr case are as follows.
Thank you very much for the attention,

Roberta Pigliapochi
PhD Student
University of Cambridge

NMR INPUT (gipaw.x)

&inputgipaw
        job = 'nmr'
        prefix = 'LiFePO4'
        tmp_dir = '../'
        q_gipaw = 0.01
/

NMR OUTPUT

 Program GIPAW v.5.0.2 (svn rev. 9656) starts on 27Apr2014 at 21:49: 7

     Parallel version (MPI & OpenMP), running on      16 processor cores
     Number of MPI processes:                16
     Threads/MPI process:                     1
     R & G space division:  proc/nbgrp/npool/nimage =      16

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1s, nr2s, nr3s values from input

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      =  SLA  PW   PBX  PBC ( 1 4 3 4 0)
     EXX-fraction              =        0.00
     Any further DFT definition will be discarded
     Please, verify this is what you really want

               file Li.pbe-tm-gipaw-dc.UPF: wavefunction(s)  2S 2P 3S 3P
renormalized
     WARNING: atomic wfc #  3 for atom type 3 has zero norm
     WARNING: atomic wfc #  4 for atom type 3 has zero norm

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         503     201     55                20278     5120     759
     Max         505     202     57                20279     5138     760
     Sum        8061    3219    897               324449    82089   12157

     Subspace diagonalization in iterative solution of the eigenvalue
problem:
     a serial algorithm will be used

     init_paw_1: ntyp= 1  rc=    2.8000  rs=    1.8667
     init_paw_1: ntyp= 1  rc=    2.8000  rs=    1.8667
     init_paw_1: ntyp= 1  rc=    2.8000  rs=    1.8667
     init_paw_1: ntyp= 1  rc=    2.8000  rs=    1.8667

     init_gipaw_1: projectors nearly linearly dependent:
     ntyp =  1, l/n1/n2 =  0 2 1  0.99888467
     init_gipaw_1: projectors nearly linearly dependent:
     ntyp =  1, l/n1/n2 =  1 2 1  0.99998898
     init_paw_1: ntyp= 2  rc=    2.0000  rs=    1.3333
     init_paw_1: ntyp= 2  rc=    2.0000  rs=    1.3333
     init_paw_1: ntyp= 2  rc=    2.2000  rs=    1.4667
     init_paw_1: ntyp= 2  rc=    2.2000  rs=    1.4667
     init_paw_1: ntyp= 2  rc=    2.0000  rs=    1.3333
     init_paw_1: ntyp= 2  rc=    2.0000  rs=    1.3333
     init_gipaw_1: projectors nearly linearly dependent:
     ntyp =  2, l/n1/n2 =  0 2 1  0.99816971
     init_gipaw_1: projectors nearly linearly dependent:
     ntyp =  2, l/n1/n2 =  1 2 1  0.99970261
     init_paw_1: ntyp= 3  rc=    1.9000  rs=    1.2667
     init_paw_1: ntyp= 3  rc=    1.9000  rs=    1.2667
     init_paw_1: ntyp= 3  rc=    1.9000  rs=    1.2667
     init_paw_1: ntyp= 3  rc=    1.9000  rs=    1.2667
     init_paw_1: ntyp= 3  rc=    1.9000  rs=    1.2667
     init_gipaw_1: projectors nearly linearly dependent:
     ntyp =  3, l/n1/n2 =  0 2 1  0.99121032
     init_gipaw_1: projectors nearly linearly  dependent:
     ntyp =  3, l/n1/n2 =  1 2 1  0.99828427
     init_paw_1: ntyp= 4  rc=    1.4000  rs=    0.9333
     init_paw_1: ntyp= 4  rc=    1.4000  rs=    0.9333
     init_paw_1: ntyp= 4  rc=    1.4000  rs=    0.9333
     init_paw_1: ntyp= 4  rc=    1.4000  rs=    0.9333
     init_gipaw_1: projectors nearly linearly dependent:
     ntyp =  4, l/n1/n2 =  1 2 1  0.99858905
     init_paw_1: ntyp= 5  rc=    1.4000  rs=    0.9333
     init_paw_1: ntyp= 5  rc=    1.4000  rs=    0.9333
     init_paw_1: ntyp= 5  rc=    1.4000  rs=    0.9333
     init_paw_1: ntyp= 5  rc=    1.4000  rs=    0.9333
     init_gipaw_1: projectors nearly linearly dependent:
     ntyp =  5, l/n1/n2 =  1 2 1  0.99858905
     init_paw_1: ntyp= 6  rc=    1.4000  rs=    0.9333
     init_paw_1: ntyp= 6  rc=    1.4000  rs=    0.9333
     init_paw_1: ntyp= 6  rc=    1.4000  rs=    0.9333
     init_paw_1: ntyp= 6  rc=    1.4000  rs=    0.9333
     init_gipaw_1: projectors nearly linearly dependent:
     ntyp =  6, l/n1/n2 =  1 2 1  0.99858905

     Message from routine gipaw_setup:
     ***** implemented only for insulators *****

     GIPAW job: nmr
     NMR macroscopic correction: yes
             0.6667          0.6667          0.6667
             0.6667          0.6667          0.6667
             0.6667          0.6667          0.6667

    --- enter write_ns ---
    LDA+U parameters:
    U( 2)     =  3.70000000
    alpha( 2) =  0.00000000

    [...]

   --- exit write_ns ---

     GIPAW        :     3.86s CPU         5.53s WALL

     Computing the magnetic susceptibility     isolve=0    ethr=0.1000E-13
     k-point #    1 of   216      pool #  1
     ik   1 ibnd  85 linter: root not converged  0.179E-05
     ik   1 ibnd  85 linter: root not converged  0.946E-06
     ik   1 ibnd  85 linter: root not converged  0.168E-05

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine  pzpotrf (252):
      problems computing cholesky decomposition
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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