Dear Vipul,
> I am using QE 6.2.1 >From your output I see that you are actually using QE 6.1... So, first of all, >please let's stick to the latest version of QE, i.e. 6.4.1, as I suggested in >my previous email. > In accordance with the previous suggestions I have changed my TD file... Great! But before performing TDDFT calculations, let's make sure that the ground-state calculation was done properly. > I would like to mention that GGA file is converging... Could you provide your input and output files, please? In my case I did not manage to converge the PWscf calculation with the input file which you sent in the past. Did you change something? Do you use only k=0? Note that for bulk systems using k=0 and primitive cell is not ok. For bulk, one has either to use supercells and gamma sampling or to use primitive cells and appropriately dense k-points sampling. If you want to compute an absorption spectrum of solids, TDDFT with local exchange-correlation kernels (like TDLDA or TDGGA) is not a good choice. You should resort e.g. to GW+BSE. For that, you may try to use e.g. the Yambo code. HTH 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: Thursday, May 23, 2019 8:14:26 AM To: [email protected] Subject: Re: [QE-users] Absorption spectra of a bulk material Dear Iurii, In accordance with the previous suggestions I have changed my TD file but still facing same problem. TD file is as below: &lr_input prefix = 'cfts' outdir = './out1' restart = .false. / &lr_dav num_eign = 10, num_init = 20, num_basis_max = 80, residue_conv_thr = 1.0D-4, start = 0.0, finish = 1.5, step = 2.0D-4, broadening = 0.005, reference = 0.5, p_nbnd_occ = 4, p_nbnd_virt = 15, poor_of_ram = .false. poor_of_ram2 = .false. / ########################################################################## I would like to mention that GGA file is converging but not giving any band gap (it is showing band crossing), so it'll not show any absorption coefficient. I am using QE 6.2.1 for HSE calculations, and they are converging very well, still i am getting following output: Program turboTDDFT v.6.1 (svn rev. 13369) starts on 21May2019 at 17:27:29 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 56 processors R & G space division: proc/nbgrp/npool/nimage = 56 Reading data from directory: ./out1/cfts.save Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input ############################################################################ > Dear Vipul, > > > I run your test using QE 6.4.1 on my workstation with 8 cores. In the GGA > case, the > PWscf calculation did not converge after 100 iterations - so this is the > first > problem which you should solve before performing any linear-response > calculation > using the TDDFPT component of QE. In the case of hybrids (i.e. HSE) please > make sure > as well that the PWscf calculation converges with a required precision. > > > Concerning your input for the turbo_davidson.x code: please see example > TDDFPT/examples/example08 and read carefully the documentation in > TDDFPT/Doc. There > is no need to run turbo_spectrum.x after turbo_davidson.x (it is useful > only in > certain cases: see TDDFPT/examples/example08/run_example). > > > HTH > > > 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 -- 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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