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

[Iurii Timrov]

Dear Sajid Ali,

I made a test using QE-5.3.0 (the latest release) and QE-5.2.0 (the one 
which you use apparently) for the example TDDFPT/Examples/CH4 using the 
general k-points implementation of TDDFPT. My calculations didn't crash 
(neither in serial nor in parallel). Could you repeat these tests too?

In order to understand what is the problem with your calculations, you 
should provide here the input data for PWscf and TDDFPT. Otherwise we 
cannot help you. But before that try the default tests provided with the 
TDDFPT code, which I mentioned above.

Please note, even if you solve your problem, remember that the general 
k-points implementation of TDDFPT was not benchmarked, and hence it can 
give completely wrong results. This is why it is disabled in the code.

HTH

Iurii Timrov


On 2016-01-15 00:52, Sajid Ali wrote:
> 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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-- 
Dr. Iurii TIMROV
Postdoctoral Researcher
SISSA - International School for Advanced Studies
Condensed Matter Sector
Via Bonomea n. 265,
Trieste 34151, Italy