[Pw_forum] Problem to run GIPAW

[Emine Kucukbenli]

Dear Ronaldo,
If I am not mistaken,as the difference between up spin - down spin  
density is zero, the code gets confused how to choose the  
majority/minority spin and doesnt assign anything to these arrays but  
they will still be called during the program.That is why you end up  
with a segmentation fault I believe.

I think a fixed assignment would do for now if you know what you are doing :
in g_tensor_crystal.f90 , line 106
   else
      write ( stdout, * ) "WARNING: rho_diff zero!"
      s_maj=1
      s_min=npsin
   end if

mind that I dont know if this would mess something else somewhere else  
in the code, apparently it has never been used for abs(tot spin  
density difference) < 1.0d-3 case
I dont see how this is a problem when you are running with option  
'nmr' though..

emine kucukbenli, phd student, sissa, italy


Quoting Ronaldo Giro <rndgiro at ig.com.br>:

> 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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