[Pw_forum] Problem to run GIPAW
Emine Kucukbenli
kucukben at sissa.it
Fri Apr 1 14:39:37 CEST 2011
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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