Dear QE developers, In QE6.5, I cannot calculate DOS when I have input_dft = SCAN in my input file. The same file works fine when I calculate DOS in QE6.4.1
In QE6.5, scf works fine but while calculating DOS, I receive the following error: Program DOS v.6.5 starts on 14Jan2020 at 15:41:25 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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 30 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 30 Reading xml data from directory: ./Si2.save/ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine set_dft_from_name (1): XC-000-000-000-000: unrecognized dft %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... Interesting DOS in QE6.4.1 on the same machine using similar make.inc works fine. I have attached input files for this DOS calculation. Can you suggest me some solution for this isse? Another issue is that some times in vc-relax calculations using hybrid XC functions, optimization does not converge and stress, force, lattice parameters, optimization energy keep fluctuating between 2 points only. How to fix this issue? I have attached a representative plot. [image: Graph01.jpg] Input files for this vc-relax calculation are attached as well and their dropbox link is as below: https://www.dropbox.com/sh/b5duuioow0h559m/AADKpg7DhH4IsXhkz_zyikPba?dl=0 Thanks, Muhammad Shoaib Assistant Professor SBA School of Chemistry and Chemical Engineering Lahore University of Management Sciences (LUMS) https://sbasse.lums.edu.pk
&CONTROL calculation = "scf" max_seconds = pseudo_dir = verbosity = / &SYSTEM a = 5.39760753 ecutrho = 48.0 ecutwfc = 12.0 ibrav = 2 input_dft = "scan" nat = 2 ntyp = 1 / &ELECTRONS conv_thr = 1.0E-6 electron_maxstep = 200 mixing_beta = 0.7 startingpot = "atomic" startingwfc = "atomic+random" / K_POINTS {tpiba} 2 0.250000 0.250000 0.250000 1.000000 0.250000 0.250000 0.750000 3.000000 ATOMIC_SPECIES Si 28.08600 Si.pz-vbc.UPF ATOMIC_POSITIONS {alat} Si 0.000000 0.000000 0.000000 Si 0.250000 0.250000 0.250000
&CONTROL calculation = "vc-relax" forc_conv_thr = max_seconds = nstep = pseudo_dir = tstress = verbosity = / &SYSTEM a = 5.39760753 ecutrho = 48.0 ecutwfc = 12.0 exxdiv_treatment = "none" ibrav = 2 input_dft = "gaup" nat = 2 nbnd = 8 nqx1 = 1 nqx2 = 1 nqx3 = 1 ntyp = 1 x_gamma_extrapolation = .FALSE. / &ELECTRONS conv_thr = 1.0E-6 electron_maxstep = 200 mixing_beta = 0.7 startingpot = "atomic" startingwfc = "atomic+random" / &IONS ion_dynamics = "bfgs" / &CELL cell_dynamics = "bfgs" press_conv_thr = 0.5 / K_POINTS {tpiba} 10 0.125000 0.125000 0.125000 1.000000 0.125000 0.125000 0.375000 3.000000 0.125000 0.125000 0.625000 3.000000 0.125000 0.125000 0.875000 3.000000 0.125000 0.375000 0.375000 3.000000 0.125000 0.375000 0.625000 6.000000 0.125000 0.375000 0.875000 6.000000 0.125000 0.625000 0.625000 3.000000 0.375000 0.375000 0.375000 1.000000 0.375000 0.375000 0.625000 3.000000 ATOMIC_SPECIES Si 28.08600 Si.pz-vbc.UPF ATOMIC_POSITIONS {alat} Si 0.000000 0.000000 0.000000 Si 0.250000 0.250000 0.250000
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