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<div>Dear developers:</div><div> I am learning to relax structure.</div><div> I use diamond as an example, to make only z component of one of the C atom free to move. </div><div> I set the input file as</div><div><br></div><div><div>&CONTROL</div><div>prefix='diamond_benchmark',</div><div>calculation='relax',</div><div>restart_mode='from_scratch',</div><div>wf_collect=.true.,</div><div>verbosity='high',</div><div>outdir='/mnt/e/DFT_code/QE/qe_tempdir',</div><div>pseudo_dir='/mnt/e/DFT_code/QE/pseudo',</div><div>etot_conv_thr=1.d-7,</div><div>forc_conv_thr=1.d-7,</div><div>/</div><div>&SYSTEM</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>ibrav= 2, celldm(1) =6.1, nat= 2, ntyp= 1,</div><div> ecutwfc =40.0, </div><div>/</div><div>&ELECTRONS</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>conv_thr = 1.0d-10,</div><div>/</div><div>&IONS</div><div>/</div><div>ATOMIC_SPECIES</div><div> C 12.0 C.pz-vbc.UPF</div><div>ATOMIC_POSITIONS {crystal}</div><div>C -0.125 -0.125 -0.130 0 0 1</div><div>C 0.125 0.125 0.125 0 0 0 </div><div>K_POINTS automatic</div><div>4 4 4 1 1 1</div></div><div><br></div><div><br></div><div>However, what I got after few cycles is that</div><div><br></div><div><br></div><div><div> Forces acting on atoms (cartesian axes, Ry/au):</div><div><br></div><div> atom 1 type 1 force = -0.01898324 0.01898324 0.00000023</div><div> atom 2 type 1 force = 0.01898324 -0.01898324 -0.00000023</div><div> The non-local contrib. to forces</div><div> atom 1 type 1 force = -0.02683533 0.02683533 0.00002953</div><div> atom 2 type 1 force = 0.02684781 -0.02684781 -0.00002013</div><div> The ionic contribution to forces</div><div> atom 1 type 1 force = -0.03597500 0.03597500 -0.00054719</div><div> atom 2 type 1 force = 0.03597500 -0.03597500 0.00054719</div><div> The local contribution to forces</div><div> atom 1 type 1 force = 0.04383115 -0.04383115 0.00051988</div><div> atom 2 type 1 force = -0.04383552 0.04383552 -0.00052531</div><div> The core correction contribution to forces</div><div> atom 1 type 1 force = 0.00000000 0.00000000 0.00000000</div><div> atom 2 type 1 force = 0.00000000 0.00000000 0.00000000</div><div> The Hubbard contrib. to forces</div><div> atom 1 type 1 force = 0.00000000 0.00000000 0.00000000</div><div> atom 2 type 1 force = 0.00000000 0.00000000 0.00000000</div><div> The SCF correction term to forces</div><div> atom 1 type 1 force = -0.00000000 0.00000000 0.00000001</div><div> atom 2 type 1 force = -0.00000000 0.00000000 0.00000000</div><div><br></div><div> Total force = 0.000000 Total SCF correction = 0.000000</div><div><br></div><div> bfgs converged in 6 scf cycles and 3 bfgs steps</div><div> (criteria: energy < 1.0E-07 Ry, force < 1.0E-07 Ry/Bohr)</div><div><br></div><div> End of BFGS Geometry Optimization</div><div><br></div><div> Final energy = -22.5816712783 Ry</div><div>Begin final coordinates</div><div><br></div><div>ATOMIC_POSITIONS (crystal)</div><div>C -0.125076599 -0.125076599 -0.129923401 0 0 1</div><div>C 0.125000000 0.125000000 0.125000000 0 0 0</div><div>End final coordinates</div></div><div><br></div><div><br></div><div>There is two problems</div><div>1. I set only z component to move, why x and y changes?</div><div>2. the optimized result is not right</div><div><br></div><div>Thank you in advance for helping</div><div><br></div><div>best regards</div><div><br></div><div><br></div>
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