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<p>Dear,</p>
<p> All,</p>
<p>i am trying to do some TDDFPT calculations with K-point algorithm. I did comment the line <span style="font-size: 12pt;">''IF ( .NOT. gamma_only ) && CALL errore(' iosys', 'k-point algorithm is not tested yet',1)" in
</span><span style="font-size: 12pt;">espresso/TDDFPT/src/lr_readin.f90 as was suggested by </span><span style="font-size: 12pt;">"Iurii Timrov". K point algorithm is implemented. But still i am returned the following error message in Lanczos.x output.[i
am pasting the entire output file</span><span style="font-size: 12pt;">]..Can somebody help me out of this? It will be greatly appreciated.</span></p>
<p><span style="font-size: 12pt;"><br>
</span></p>
<p></p>
<div> Program turboTDDFT v.5.2.0 starts on 15Jan2016 at 10:32:10 </div>
<div> This program is part of the open-source Quantum ESPRESSO suite</div>
<div> for quantum simulation of materials; please cite</div>
<div> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div>
<div> URL http://www.quantum-espresso.org", </div>
<div> in publications or presentations arising from this work. More details at</div>
<div> http://www.quantum-espresso.org/quote</div>
<div><br>
</div>
<div> Parallel version (MPI), running on 24 processors</div>
<div> R & G space division: proc/nbgrp/npool/nimage = 24</div>
<div> Reading data from directory:</div>
<div> ./BN.save</div>
<div> Info: using nr1, nr2, nr3 values from input</div>
<div> Info: using nr1, nr2, nr3 values from input</div>
<div> IMPORTANT: XC functional enforced from input :</div>
<div> Exchange-correlation = SLA-PW-PBX-PBC ( 1 4 3 4 0 0)</div>
<div> Any further DFT definition will be discarded</div>
<div> Please, verify this is what you really want</div>
<div> Parallelization info</div>
<div> --------------------</div>
<div> sticks: dense smooth PW G-vecs: dense smooth PW</div>
<div> Min 13 13 3 2189 2189 339</div>
<div> Max 14 14 4 2219 2219 394</div>
<div> Sum 313 313 91 52939 52939 8919</div>
<div> Subspace diagonalization in iterative solution of the eigenvalue problem:</div>
<div> a serial algorithm will be used</div>
<div> Normal read</div>
<div> WARNING: Generalised k-points algorithm</div>
<div> LANCZOS LINEAR-RESPONSE SPECTRUM CALCULATION</div>
<div> Number of Lanczos iterations = 1500</div>
<div> Starting Lanczos loop 2</div>
<div> Lanczos iteration: 1 Pol:1</div>
<div> lr_apply_liouvillian: not applying interaction</div>
<div> alpha(00000001)= 0.000000</div>
<div> beta (00000001)= 2.374383</div>
<div> gamma(00000001)= 2.374383</div>
<div> z1= 1 0.000000000000000E+00 0.000000000000000E+00</div>
<div> Lanczos iteration: 2 Pol:1</div>
<div>--------------------------------------------------------------------------</div>
<div>mpirun noticed that process rank 20 with PID 62359 on node c3node01 exited on signal 11 (Segmentation fault).</div>
<div>--------------------------------------------------------------------------</div>
<p></p>
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