Dear Sir, I am trying to run a thermo_pw computation for an ibrav 4 monolayer system with 2D cut-off activated. Both the QE and thermopw are latest version. While doing a scf_ph run level, the code complains as: ****************************************************************** from vlov_ofg : error # 1 2D cutoff is smaller than the pseudo cutoff radius: increase interalyer distance (or see Modules.read_pseudo.f90) ****************************************************************** Thus, I modified this f90 file giving a suitable rcut and compiled it. But the problem still remains. I checked the phonon calculation with a separate ph.x command to see if it is running, and indeed it does run without any error. I therefore guess that there might be a bug in the thermo_pw_0.9 that complains the 2D cutoff error. Can you please let me know?
Regards, Sitangshu -- ********************************************** Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D Assistant Professor, Room No. 2221, CC-1, Nanoscale Electro-Thermal Laboratory, Department of Electrical and Communication Engineering, Indian Institute of Information Technology-Allahabad Uttar Pradesh 211 012 India Telephone: 91-532-2922000 Extn.: 2131 Web-page: http://profile.iiita.ac.in/sitangshu/ Institute: http://www.iiita.ac.in/
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