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>) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
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