[Pw_forum] "Lanczos.x with k-point algorithm"

Sajid Ali Sajid.Ali at student.uts.edu.au
Fri Jan 15 00:52:03 CET 2016



i am trying to do some TDDFPT calculations with  K-point algorithm. I did comment the line ''IF ( .NOT. gamma_only ) && CALL errore(' iosys', 'k-point algorithm is not tested yet',1)" in espresso/TDDFPT/src/lr_readin.f90 as was suggested by  "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]..Can somebody help me out of this? It will be greatly appreciated.

 Program turboTDDFT v.5.2.0 starts on 15Jan2016 at 10:32:10
     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "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

     Parallel version (MPI), running on    24 processors
     R & G space division:  proc/nbgrp/npool/nimage =      24
     Reading data from directory:
   Info: using nr1, nr2, nr3 values from input
   Info: using nr1, nr2, nr3 values from input
     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      = SLA-PW-PBX-PBC ( 1  4  3  4 0 0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want
     Parallelization info
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          13      13      3                 2189     2189     339
     Max          14      14      4                 2219     2219     394
     Sum         313     313     91                52939    52939    8919
     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used
     Normal read
     WARNING: Generalised k-points algorithm
     Number of Lanczos iterations =   1500
     Starting Lanczos loop        2
     Lanczos iteration:      1   Pol:1
     lr_apply_liouvillian: not applying interaction
     alpha(00000001)=  0.000000
     beta (00000001)=  2.374383
     gamma(00000001)=  2.374383
     z1=       1  0.000000000000000E+00  0.000000000000000E+00
     Lanczos iteration:      2   Pol:1
mpirun noticed that process rank 20 with PID 62359 on node c3node01 exited on signal 11 (Segmentation fault).



Ph.D.  Scholar

School of Mathematical and Physical Sciences

University of Technology, Sydney


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