Hi, Iurii Timrov I was able to get rid of the error i was getting while trying to implement the k-point algorithm in Lanczos.x programme of TDDFPT(by correctly linking the scalapack libraries during the compilation of QE). Thanks Now i have another problem the output of turbo_spectrum.x gives me a *.plot file which looks like the one pasted below..Any ideas? I am able to have polarizability tensor but not the spectrum....Any help will be greatly appreciated. # Energy(Ry) total X Y Z # Broadening is: 0.0050000 Ry 0.00000000E+00 NaN NaN NaN NaN 0.10000000E-02 NaN NaN NaN NaN 0.20000000E-02 NaN NaN NaN NaN 0.30000000E-02 NaN NaN NaN NaN 0.40000000E-02 NaN NaN NaN NaN 0.50000000E-02 NaN NaN NaN NaN 0.60000000E-02 NaN NaN NaN NaN 0.70000000E-02 NaN NaN NaN NaN 0.80000000E-02 NaN NaN NaN NaN 0.90000000E-02 NaN NaN NaN NaN 0.10000000E-01 NaN NaN NaN NaN 0.11000000E-01 NaN NaN NaN NaN 0.12000000E-01 NaN NaN NaN NaN 0.13000000E-01 NaN NaN NaN NaN 0.14000000E-01 NaN NaN NaN NaN 0.15000000E-01 NaN NaN NaN NaN 0.16000000E-01 NaN NaN NaN NaN 0.17000000E-01 NaN NaN NaN NaN 0.18000000E-01 NaN NaN NaN NaN 0.19000000E-01 NaN NaN NaN NaN 0.20000000E-01 NaN NaN NaN NaN 0.21000000E-01 NaN NaN NaN NaN 0.22000000E-01 NaN NaN NaN NaN 0.23000000E-01 NaN NaN NaN NaN
SAJID ALI Cell#+61449764974 Ph.D. Scholar School of Mathematical and Physical Sciences University of Technology, Sydney Australia ________________________________________ From: Sajid Ali Sent: 18 January 2016 05:05 To: Iurii Timrov Cc: PWSCF Forum Subject: Re: [Pw_forum] "Lanczos.x with k-point algorithm" Dear, Iurii Timrov i am Sorry, It was a typo, i meant QE-5.3.0. SAJID ALI Cell#+61449764974 Ph.D. Scholar School of Mathematical and Physical Sciences University of Technology, Sydney Australia ________________________________________ From: Iurii Timrov <itim...@sissa.it> Sent: 17 January 2016 20:43 To: Sajid Ali Cc: PWSCF Forum Subject: Re: [Pw_forum] "Lanczos.x with k-point algorithm" Dear Sajid Ali, On 2016-01-17 00:40, Sajid Ali wrote: > Dear, > Iurii Timrov > I have tried using QE-5.5.0 for both SCF and TDDFPT This version does not exist... > 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....? > Do you perform a calculation for CH4 without any modifications? In your test do you use gamma_only case or general k points algorithm? Do you run your calculation on a cluster using some script? How many cores did you use? How did you install QE? Could you ask your system administrator to help you? Try to run the code on a local workstation and see if it crashes. Please provide more details (every step you do), because otherwise I cannot help you. > SAJID ALI > Cell#+61449764974 > Ph.D. Scholar > School of Mathematical and Physical Sciences > University of Technology, Sydney > Australia > > Iurii Timrov Postdoctoral Researcher SISSA - International School for Advanced Studies Condensed Matter Sector Via Bonomea n. 265, Trieste 34151, Italy > ________________________________________ > From: Iurii Timrov <itim...@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 <itim...@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@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 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum