Dear all<br><br>I tried to run GIPAW module to calculate the nmr chemical shift and epr <br>parameter but I had some problems:<br><br>If a tried to calculate 'efg' - electrical field gradient, everything goes fine. <br>
But if I tried other options like 'nmr', 'g_tensor', 'f_sum' I got the <br>following error:<br><br><br> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please acknowledge<br>
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br> URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", <br> in publications or presentations arising from this work. More details at<br>
<a href="http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO">http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO</a><br><br> Parallel version (MPI), running on 4 processors<br>
R & G space division: proc/pool = 4<br><br> Planes per process (thick) : nr3 = 30 npp = 8 ncplane = 900<br><br> Proc/ planes cols G planes cols G columns G<br> Pool (dense grid) (smooth grid) (wavefct grid)<br>
1 8 160 3014 8 160 3014 48 526<br> 2 8 159 3013 8 159 3013 48 526<br> 3 7 161 3013 7 161 3013 49 527<br> 4 7 161 3013 7 161 3013 48 524<br>
tot 30 641 12053 30 641 12053 193 2103<br><br><br> init_gipaw_1: projectors nearly linearly dependent:<br> ntyp = 1, l/n1/n2 = 0 2 1 -0.99707079<br> init_gipaw_1: projectors nearly linearly dependent:<br>
ntyp = 2, l/n1/n2 = 1 2 1 -0.99430547<br> init_gipaw_1: projectors nearly linearly dependent:<br> ntyp = 3, l/n1/n2 = 1 2 1 -0.99382826<br><br><br>NMR: species H, no information on the core<br>NMR: species C, contribution to shift due to core = 200.333<br>
NMR: species O, contribution to shift due to core = 270.669<br><br> GIPAW : 0.30s CPU time, 0.35s WALL time<br><br> WARNING: rho_diff zero!<br> Computing the magnetic susceptibilityrank 3 in job 30 admin_51775 caused collective abort of all ranks<br>
exit status of rank 3: killed by signal 11 <br>rank 1 in job 30 admin_51775 caused collective abort of all ranks<br> exit status of rank 1: killed by signal 11 <br><br><br>It looks like threre is a problem in the routine to compute the magnetic susceptibility, which <br>
is a common routine to both calculations. How can I solve this problem?<br><br>Another question: Is possible to calculate the hyperfine tensor with the option 'hyperfine'? <br>I look at the main routine of GIPAW and i found that, authought this option is implemented, <br>
I did not find the subroutine hyperfine.<br><br>Best regards,<br><br>Ronaldo Giro<br><br>