[Pw_forum] Problem to run GIPAW

[Ronaldo Giro]

Dear all

I tried to run GIPAW module to calculate the nmr chemical shift and epr
parameter but I had some problems:

If a tried to calculate 'efg' - electrical field gradient, everything goes
fine.
But if I tried other options like 'nmr', 'g_tensor', 'f_sum' I got the
following error:


     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please acknowledge
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details
at
     http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

     Parallel version (MPI), running on     4 processors
     R & G space division:  proc/pool =    4

     Planes per process (thick) : nr3 =  30 npp =    8 ncplane =   900

     Proc/  planes cols     G    planes cols    G      columns  G
     Pool       (dense grid)       (smooth grid)      (wavefct grid)
        1     8    160     3014    8    160     3014     48      526
        2     8    159     3013    8    159     3013     48      526
        3     7    161     3013    7    161     3013     49      527
        4     7    161     3013    7    161     3013     48      524
     tot     30    641    12053   30    641    12053    193     2103


     init_gipaw_1: projectors nearly linearly dependent:
     ntyp =  1, l/n1/n2 =  0 2 1 -0.99707079
     init_gipaw_1: projectors nearly linearly dependent:
     ntyp =  2, l/n1/n2 =  1 2 1 -0.99430547
     init_gipaw_1: projectors nearly linearly dependent:
     ntyp =  3, l/n1/n2 =  1 2 1 -0.99382826


NMR: species H, no information on the core
NMR: species C, contribution to shift due to core =  200.333
NMR: species O, contribution to shift due to core =  270.669

     GIPAW        :     0.30s CPU time,        0.35s WALL time

 WARNING: rho_diff zero!
     Computing the magnetic susceptibilityrank 3 in job 30  admin_51775
caused collective abort of all ranks
  exit status of rank 3: killed by signal 11
rank 1 in job 30  admin_51775   caused collective abort of all ranks
  exit status of rank 1: killed by signal 11


It looks like threre is a problem in the routine to compute the magnetic
susceptibility, which
is a common routine to both calculations. How can I solve this problem?

Another question: Is possible to calculate  the hyperfine tensor with the
option 'hyperfine'?
I look at the main routine of GIPAW and i found that, authought this option
is implemented,
I did not find the subroutine hyperfine.

Best regards,

Ronaldo Giro
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