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

[Sajid Ali]

Dear,
         Iurii Timrov
I have tried using QE-5.5.0 for both SCF and TDDFPT But i recieived similar kind of error in lanczos.x output
i.e. "mpirun noticed that process rank 1 with PID 1046 on node ermdc06 exited on signal 11 (Segmentation fault)".
Cant find a way out of it....?

SAJID ALI
Cell#+61449764974
Ph.D.  Scholar
School of Mathematical and Physical Sciences
University of Technology, Sydney
Australia


________________________________________
From: Iurii Timrov <itimrov at sissa.it>
Sent: 16 January 2016 14:01
To: Sajid Ali
Cc: PWSCF Forum
Subject: Re: [Pw_forum] "Lanczos.x with k-point algorithm"

Dear Sajid Ali,

Why do you use now QE-5.2.1? Before you used QE-5.2.0. First of all, you
should stick to one version, otherwise it is not possible to solve the
problem. I suggest to use the latest official release, i.e. QE-5.3.0.

On 2016-01-16 00:09, Sajid Ali wrote:
> Dear,
>       Iurii Timrov
>      Thanks for your reply. I tried running default tests provided with
> the
> TDDFPT code by command 'make', but did not succeed. I was returned
> with the error message

Try to run just one test:

cd TDDFPT/Examples/CH4
make

Does this work for you?

>  "make[1]: Entering directory
> `/panfs/panspermia/12108332/Programs/QE/espresso-5.2.1/TDDFPT/Examples/CH4'
> Error reading bands from output file

Do this:

cd TDDFPT/Examples/CH4
make clean
make

Does it work now?

> Checking CH4.pw-out using CH4.pw-ref : make[1]: *** [small_test] Error
> 5
> make[1]: Leaving directory
> `/panfs/panspermia/12108332/Programs/QE/espresso-5.2.1/TDDFPT/Examples/CH4'
> make[1]: Entering directory
> `/panfs/panspermia/12108332/Programs/QE/espresso-5.2.1/TDDFPT/Examples/SiH4'
> mpirun -np 48   "../../../bin/turbo_lanczos.x" < SiH4.tddfpt-st-in >
> SiH4.tddfpt-st-out

48 cores are too many. Try to use just 1 or 2 cores for testing.

> /bin/sh: mpirun: command not found
> make[1]: *** [SiH4.tddfpt-st-out] Error 127
> make[1]: Leaving directory
> `/panfs/panspermia/12108332/Programs/QE/espresso-5.2.1/TDDFPT/Examples/SiH4'
> make[1]: Entering directory
> `/panfs/panspermia/12108332/Programs/QE/espresso-5.2.1/TDDFPT/Examples/Benzene'
> Checking Benzene.pw-out using Benzene.pw-ref :  [OK]
> Checking Benzene.tddfpt-st-out using Benzene.tddfpt-st-ref : [NOT OK]
> Different number of norms in files
> make[1]: *** [small_test] Error 5
> make[1]: Leaving directory
> `/panfs/panspermia/12108332/Programs/QE/espresso-5.2.1/TDDFPT/Examples/Benzene'
> make: *** [small_test] Error 2
> -bash-4.1$ Different number of norms in files
> -bash: Different: command not found
> -bash-4.1$ make[1]: *** [small_test] Error 5
> -bash: make[1]:: command not found"
>
> As you suggested me to provide the input files for PWscf and TDDFPT
> for my own calculations. so i am pasting them here respectively, I
> will be thankful for any help you can provide to me as it is really
> important for me....
> For SCF  input file is
> "&CONTROL
> calculation = 'scf'
> prefix='BN'
> pseudo_dir = './'
> outdir='./'
> tstress=.true.
> tprnfor = .true.
> forc_conv_thr=1.0d-4
> nstep=200
> /

For 'scf' you don't need 'forc_conv_thr' and 'nstep'.

>     &SYSTEM
> ibrav=0
> celldm(1)=1.889726
> nat=2
> ntyp=2
> ecutwfc=50.0
> nosym = .true.,
> nosym_evc= .true.,
> /

Are you sure that you need to set 'nosym = .true.' and 'nosym_evc=
.true.'? For HGH norm-conserving pseudopotentials the cutoff of 50 Ry is
probably too low (others probably can comment more on this issue). Check
the convergence wrt ecutwfc.

>     &ELECTRONS
> mixing_beta=0.7
> conv_thr =  1.0d-8
> electron_maxstep=200
> /

The default value for 'electron_maxstep' should be fine.

>     &IONS
> trust_radius_max=0.2
> /
>     &CELL
> cell_dynamics='bfgs'
> /

The cards "ions" and "cell" are not needed for the SCF calculation.

> ATOMIC_SPECIES
>    N  14.0067     N.pbe-hgh.UPF
>    B  10.8110     B.pbe-hgh.UPF
>
> CELL_PARAMETERS (alat=  1.88972600)
>    2.509073557  -0.002024330   0.000000000
>    1.252797201   2.173934109   0.000000000
>   -0.000000000  -0.000000000  29.979498417
>
> ATOMIC_POSITIONS (crystal)
> B       -0.000266196  -0.000266358  -0.000000000
> N        0.333599496   0.333599658   0.000000000
>
> K_POINTS {automatic}
> 4 4 1 0 0 0 "
> For Lanczos the input file is
> "&lr_input
>    prefix = 'BN',
>     outdir = './',
>     restart=.false.,
>     restart_step=500
> /
> &lr_control
>   itermax = 500,
>   ipol = 1,
> /
> [ &lr_post
>  epsil = 0.0004d0
>  ]
> /"
>

The input for the turbo_lanczos.x code seems to be fine.

> SAJID ALI
> Cell#+61449764974
> Ph.D.  Scholar
> School of Mathematical and Physical Sciences
> University of Technology, Sydney
> Australia
>

HTH

Iurii Timrov
Postdoctoral Researcher
SISSA - International School for Advanced Studies
Condensed Matter Sector
Via Bonomea n. 265,
Trieste, Italy


>
> ________________________________________
> From: Iurii Timrov <itimrov at sissa.it>
> Sent: 15 January 2016 17:10
> To: PWSCF Forum
> Cc: Sajid Ali
> Subject: Re: [Pw_forum] "Lanczos.x with k-point algorithm"
>
> 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
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>
> --
> Dr. Iurii TIMROV
> Postdoctoral Researcher
> SISSA - International School for Advanced Studies
> Condensed Matter Sector
> Via Bonomea n. 265,
> Trieste 34151, Italy