<div>Dear all,</div><div><br></div><div>I want to perform spin-polarized vc-relax for Fe bcc cell.</div><div><br></div><div>But the outputfile always prints: </div><div><div> </div><div> entering subroutine stress ...</div><div><br></div><div> Message from routine stres:</div><div> noncollinear stress + GGA not implemented</div></div><div><br></div><div>Then bfgs converged immediately without and change of cell parameters.</div><div><br></div><div>could you please tell me how to modify my inputfile to make the calculation right.</div><div><br></div><div>My inputfile is attached at the bottom. Thanks for reading and any help will be greatly appreciated.</div><div><br></div><div>Liu Weijia</div><div><br></div><div><br></div><div>INPUTFILE:</div><div><br></div><div><div>&CONTROL</div><div> calculation = 'vc-relax',</div><div> restart_mode = 'from_scratch' ,</div><div> outdir='/fs08/home/js_wjliu/espresso-5.4.0/tempdir/' ,</div><div> pseudo_dir = '/fs08/home/js_wjliu/espresso-5.4.0/pseudo' ,</div><div> etot_conv_thr = 1.0E-5 ,</div><div> forc_conv_thr = 1.0D-4 ,</div><div>/</div><div>&SYSTEM</div><div> ibrav = 0,</div><div> A = 2.1664000034,</div><div> nat = 2,</div><div> ntyp = 1, </div><div> noncolin=.true.,</div><div> starting_magnetization(1)=0.5,</div><div> occupations='smearing',</div><div> smearing='mp',</div><div> degauss=0.04,</div><div> ecutwfc =45.0, </div><div> ecutrho =300.0</div><div>/</div><div>&ELECTRONS</div><div> conv_thr = 1.D-10,</div><div><br></div><div>/</div><div>&IONS</div><div>bfgs_ndim = 3,</div><div>pot_extrapolation = "second_order",</div><div>wfc_extrapolation = "second_order",</div><div>/</div><div><br></div><div>&CELL</div><div> cell_dynamics = 'bfgs' ,</div><div>/</div><div><br></div><div>CELL_PARAMETERS </div><div> 1.00000000 0.00000000 0.00000000</div><div> 0.00000000 1.00000000 0.00000000</div><div> 0.00000000 0.00000000 1.00000000</div><div><br></div><div>ATOMIC_SPECIES</div><div>Fe 55.85 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF</div><div><br></div><div>ATOMIC_POSITIONS crystal </div><div>Fe 0.000000000 0.000000000 0.000000000</div><div>Fe 0.500000000 0.500000000 0.500000000</div><div>K_POINTS automatic</div><div>4 4 4 0 0 0</div></div><div><br></div><div><br></div><div><div style="color:#909090;font-family:Arial Narrow;font-size:12px">------------------</div><div style="font-size:14px;font-family:Verdana;color:#000;"><div><div style="font-family: 'lucida Grande', Verdana, 'Microsoft YaHei'; 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