[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
Dear,
All,
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
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 24 processors
R & G space division: proc/nbgrp/npool/nimage = 24
Reading data from directory:
./BN.save
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
LANCZOS LINEAR-RESPONSE SPECTRUM CALCULATION
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).
--------------------------------------------------------------------------
SAJID ALI
Cell#+61449764974
Ph.D. Scholar
School of Mathematical and Physical Sciences
University of Technology, Sydney
Australia
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