<div dir="ltr">Dear all,<div><br></div><div>I wonder if any of you experience this behavior. Basically, the total energy is the same for all version til 6.1.0. </div><div>6.2.0 and SVN versions produce a slight difference in total energy. The input can be found at the end of the message </div><div>Or you see all input and output for this test at </div><div><br></div><div><a href="https://gitlab.com/zoowe/q-e/tree/master/ERROR">https://gitlab.com/zoowe/q-e/tree/master/ERROR</a></div><div><br></div><div><div>Version     Energy [Ry]  </div><div>5.0         -328.17737884 </div><div>5.4.0       -328.17737884 </div><div>6.0         -328.17737884 </div><div>6.1.0       -328.17737884 </div><div>6.2.0       -328.17776289 </div><div>20180418    -328.17776289 </div></div><div><br></div><div>Duy Le</div><div>University of Central Florida</div><div><br></div><div><br></div><div>-------------------------------------------------------</div><div>cat input.inp</div><div><br></div><div><div>&CONTROL</div><div>! .control.settings.</div><div>calculation               = 'scf',</div><div>restart_mode              = 'from_scratch',</div><div>prefix                    = 'pwscf',</div><div>pseudo_dir                = './',</div><div><br></div><div>! .<a href="http://control.io">control.io</a>.</div><div>verbosity                 = 'high',</div><div>disk_io                   = 'none',</div><div>wf_collect                = .true.,</div><div>outdir                    = './tmp/',</div><div><br></div><div>! .control.ion_relax.</div><div>etot_conv_thr             = 0.00001,</div><div>forc_conv_thr             = 0.001,</div><div>nstep                     = 100,</div><div>tprnfor                   = .true.,</div><div>tstress                   = .true.,</div><div>/</div><div><br></div><div>&SYSTEM</div><div>! .system.structure.</div><div>a                         = 1.0,</div><div>ibrav                     = 0,</div><div>nat                       = 2,</div><div>ntyp                      = 1,</div><div><br></div><div>! .system.ecut.</div><div>ecutwfc                   = 50,</div><div>ecutrho                   = 200,</div><div><br></div><div>! .system.occupations.</div><div>occupations               = 'smearing',</div><div>degauss                   = 0.007,</div><div>smearing                  = 'gaussian',</div><div>/</div><div><br></div><div>&ELECTRONS</div><div>! .electrons.</div><div>diagonalization           = 'david',</div><div>mixing_mode               = 'plain',</div><div>electron_maxstep          = 100,</div><div>mixing_beta               = 0.7,</div><div>conv_thr                  = 1e-07,</div><div>/</div><div><br></div><div>ATOMIC_SPECIES</div><div>   Ge  72.6300 Ge.pbe-n-kjpaw_psl.1.0.0.UPF</div><div><br></div><div>ATOMIC_POSITIONS  crystal </div><div> Ge     0.00000000000000     0.00000000000000     0.00000000000000   1   1   1</div><div> Ge     0.25000000000000     0.25000000000000     0.25000000000000   1   1   1</div><div>CELL_PARAMETERS</div><div>    0.00000000000000     2.83000000000000     2.83000000000000</div><div>    2.83000000000000     0.00000000000000     2.83000000000000</div><div>    2.83000000000000     2.83000000000000     0.00000000000000</div><div><br></div><div>K_POINTS automatic</div><div>   3 3 3 0 0 0</div></div><div><br></div></div>