<html><head><meta http-equiv="Content-Type" content="text/html; charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Hi all,<div class=""><br class=""></div><div class="">I am struggling to calculate the elastic constants at finite pressures and wonder if I am missing a crucial flag. The pressure is being read by the program, as the densities are correctly updated in the output file, but for any given pressure, only the equilibrium 0 pressure tensors are printed. (Resulting in incorrect sound speeds, etc.) Any advice would be greatly appreciated!</div><div class=""><br class=""></div><div class="">Here are my inputs for an example of B1 MgO at a pressure of 1375.5 kbar corresponding to a previously calculated corresponding lattice parameter of 7 a.u.:</div><div class=""><br class=""></div><div class=""> ********* thermo_control *********</div><div class=""><div class=""> &INPUT_THERMO</div><div class=""> what='mur_lc_elastic_constants',</div><div class=""> pressure=1375.5</div><div class=""> /</div></div><div class=""><br class=""></div><div class=""> ********* pw.mgo.scf.in *********</div><div class=""><div class=""> &CONTROL</div><div class=""> calculation = 'scf'</div><div class=""> restart_mode='from_scratch',</div><div class=""> prefix='MgO',</div><div class=""> tstress = .TRUE.,</div><div class=""><br class=""></div><div class=""> ! Note: MgO B1 (rocksalt) structure</div><div class=""><br class=""></div><div class=""> pseudo_dir = '../../pseudo',</div><div class=""> outdir = 'output', </div><div class=""> /</div><div class=""><br class=""></div><div class=""> &SYSTEM </div><div class=""> ibrav = 2,</div><div class=""> celldm(1) = 7,</div><div class=""> nat = 2,</div><div class=""> ntyp = 2,</div><div class=""> ecutwfc = 44.0, </div><div class=""> /</div><div class=""> </div><div class=""> &ELECTRONS</div><div class=""> conv_thr = 1.0d-8</div><div class=""> /</div><div class=""><br class=""></div><div class="">ATOMIC_SPECIES</div><div class=""> Mg 24.3050 Mg.pz-n-vbc.UPF</div><div class=""> O 15.9994 O.pz-rrkjus.UPF</div><div class=""><br class=""></div><div class="">ATOMIC_POSITIONS alat</div><div class=""> Mg 0.0 0.0 0.0 </div><div class=""> O 0.5 0.5 0.5 </div><div class=""><br class=""></div><div class="">K_POINTS automatic</div><div class=""> 4 4 4 1 1 1</div></div><div class=""><br class=""></div><div class="">******************</div><div class="">Thanks in advance,</div><div class="">Sarah<br class=""><div class="">
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