Dear Vipul,
I cannot run a test with your inputs now, only next week. Meanwhile, could you try please to use QE 6.4.1? You said previously that you have also a problem with GGA, so let's consider now GGA and leave HSE for later. Does your PWscf calculation converge successfully? Does your turbo_davidson calculation crash or get stuck? > Note: I am running the jobs parallel on 1 node with 16 cores. >From your output I see different number of cores: "Parallel version (MPI), >running on 28 processors". When you are running turbo_spectrum with td = 'davidson', then itermax, itermax0 (and I think "ipol") are useless. Regards, Iurii -- Dr. Iurii Timrov Postdoctoral Researcher STI - IMX - THEOS and NCCR - MARVEL Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________________________________ From: users <[email protected]> on behalf of Vipul Shivaji Ghemud <[email protected]> Sent: Friday, May 10, 2019 7:47:03 AM To: [email protected] Subject: Re: [QE-users] Absorption spectra of a bulk material Thanks Iurii, Following are my files: scf: &control calculation = 'scf', restart_mode = 'from_scratch' prefix='cfts', verbosity = 'high', pseudo_dir = '/home/alk1/vipul/pseudo', outdir='./out' etot_conv_thr= 1.0D-5 forc_conv_thr=1.0D-3 / &system ibrav= 0, celldm(1) = 10.5257190370006 nat= 16, ntyp= 4, ecutwfc=70, input_dft='HSE' nqx1=1,nqx2=1, nqx3=1, exx_fraction=0.25, screening_parameter=0.2, exxdiv_treatment='vcut_ws', x_gamma_extrapolation=.false, ecutvcut=30 / &electrons diagonalization = 'david' mixing_mode = 'plain' mixing_beta = 0.6 conv_thr = 1.0d-8 / ATOMIC_SPECIES Cu 63.549 Cu.pbe-mt_fhi.UPF Sn 118.71 Sn.pbe-mt_fhi.UPF Fe 55.845 Fe.pbe-mt_fhi.UPF S 32.07 S.pbe-mt_fhi.UPF ATOMIC_POSITIONS (angstrom) Cu 0 2.785 2.771075 Cu 0 2.785 8.313225 Cu 2.785 0 8.313225 Cu 2.785 0 2.771075 Fe 0 0 0 Fe 2.785 2.785 5.54215 Sn 0 0 5.54215 Sn 2.785 2.785 0 S 4.3029506682 4.3029506682 9.7212817851 S 1.2670493318 1.2670493318 9.7212817851 S 4.3029506682 1.2670493318 1.3630182149 S 1.2670493318 4.3029506682 1.3630182149 S 1.5179506682 1.5179506682 4.1791317851 S 4.0520493318 4.0520493318 4.1791317851 S 1.5179506682 4.0520493318 6.9051682149 S 4.0520493318 1.5179506682 6.9051682149 K_POINTS {gamma} CELL_PARAMETERS {alat} 1 0 0 0 1 0 0 0 1.99 #######################################33 turbo_davidson (Input): &lr_input prefix = 'cfts' outdir = './out' / &lr_dav if_dft_spectrum = .true. p_nbnd_occ = 10 p_nbnd_virt = 5 num_init = 30 / (Output) Program turboTDDFT v.6.1 (svn rev. 13369) starts on 8May2019 at 16: 2:30 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 28 processors R & G space division: proc/nbgrp/npool/nimage = 28 Reading data from directory: ./out/cfts.save Message from routine read_xml_file: file ./out/cfts.save not guaranteed to be safe for post-processing Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input ############################################ turbo_spectrum (Input): &lr_input prefix = 'cfts', outdir ='./out', itermax = 10000 itermax0 = 1500 td = 'davidson' end = 4.0 epsil = 0.004 increment = 0.001 start = 0.0 ipol = 4 plot_type = 2 eign_file = 'cfts-dft.eigen' / Note: I am running the jobs parallel on 1 node with 16 cores. ################################################# > Message: 10 > Date: Thu, 9 May 2019 09:58:05 +0000 > From: Timrov Iurii <[email protected]> > To: "[email protected]" > <[email protected]> > Subject: Re: [QE-users] Absorption spectra of a bulk material > Message-ID: <[email protected]> > Content-Type: text/plain; charset="us-ascii" > > Dear Vipul, > > > Please provide all input and output files of your calculations. > > > - It is recommended to use the latest version of QE; > > - Concerning pseudos, have a look at SSSP: > https://www.materialscloud.org/discover/sssp/table/efficiency > > > Greetings, > > Iurii > > > -- > Dr. Iurii Timrov > Postdoctoral Researcher > STI - IMX - THEOS and NCCR - MARVEL > Swiss Federal Institute of Technology Lausanne (EPFL) > CH-1015 Lausanne, Switzerland > +41 21 69 34 881 > http://people.epfl.ch/265334 > ________________________________ > From: users <[email protected]> on behalf of Vipul > Shivaji Ghemud <[email protected]> > Sent: Thursday, May 9, 2019 7:52:14 AM > To: [email protected] > Subject: [QE-users] Absorption spectra of a bulk material > > Dear all, > > For a system (experimentally which is semi-conductor) with GGA calculation > I am getting band crossing i.e., no band gap. But, when I add HSE flags I > get around 2 eV gap (which is desired). I have optimized the parameters > and K-mesh (6 6 3 0 0 0). I want to calculate absorption coefficient of > this system. I first run the scf, followed by turbo_davidson file and > finally turbo_spectrum. But, while doing the turbo_davidson processing, I > am getting following output and the run stops: > > > > " Program turboTDDFT v.6.1 (svn rev. 13369) starts on 8May2019 at 16: > 2:30 > > 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 28 processors > R & G space division: proc/nbgrp/npool/nimage = 28 > > Reading data from directory: > ./out/cfts.save > Message from routine read_xml_file: > file ./out/cfts.save not guaranteed to be safe for post-processing > > Info: using nr1, nr2, nr3 values from input > > Info: using nr1, nr2, nr3 values from input > td.out (END) " > > > I am getting the same message for GGA calculation also. I have given > K_POINTS (GAMMA). Currently I am using .pbe-mt_fhi.UPF pseudopotential, > what type of pseudopotential is to be used ? Please suggest where am I > going wrong ? > > > > Thanks in advance > > > > -- > Vipul S. Ghemud > Ph.D. student. > Dept of Physics, > SPPU, Ganeshkhind, > Pune- 411007. > > _______________________________________________ > Quantum Espresso is supported by MaX > (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>>) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > <http://lists.quantum-espresso.org/pipermail/users/attachments/20190509/77e25c51/attachment-0001.html> > > ------------------------------ > > Subject: Digest Footer > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > ------------------------------ > > End of users Digest, Vol 142, Issue 9 > ************************************* > -- Vipul S. Ghemud Ph.D. student. Dept of Physics, SPPU, Ganeshkhind, Pune- 411007. _______________________________________________ Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
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