Dear Sajid Ali, Could you provide the input for the turbo_spectrum.x program? This post-processing program can be used both after turbo_lanczos.x and turbo_davidson.x.
The input parameters for the turbo_spectrum.x program are described in TDDFPT/Doc/INPUT_Spectrum.txt. In particular, see the parameter "td" which can be either "lanczos" or "davidson". It seems that the error which you have below is due to the fact that you have td="davidson", but before you performed the Lanczos calculation (I presume). Please check. You may have a look in this paper: X. Ge et al., Comput. Phys. Commun. 185, 2080 (2014). HTH Best regards, Iurii Dr. Iurii TIMROV Postdoctoral Researcher SISSA - International School for Advanced Studies Condensed Matter Sector Via Bonomea n. 265, Trieste, Italy On 2016-01-22 06:19, Sajid Ali wrote: > 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 <[email protected]> > 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 <[email protected]> >> 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 <[email protected]> >>> 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 >>>> [email protected] >>>> 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 -- Dr. Iurii TIMROV Postdoctoral Researcher SISSA - International School for Advanced Studies Condensed Matter Sector Via Bonomea n. 265, Trieste 34151, Italy (+39) 04 03 78 74 77 http://people.sissa.it/~itimrov/ _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
