<html><head><meta http-equiv="Content-Type" content="text/html charset=windows-1252"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;">Dear all,<div><br></div><div>We are working on some In-containing semiconductors M(1-x)In(x)L. M is supposed to be a smaller atom than In. We are facing the problem that when we vary x from 0 to 1 the cell parameters is decreasing instead of increasing. Although this may happen, it should not be the case here since ‘pure’ ML has a smaller cell parameter than ‘pure’ InL.</div><div><br></div><div>We have run some calculations on crystal indium using the PSL library pseudo potentials (both PAW and USPP). one of the calculated cell parameters are miles away from the experimental ones:</div><div>exp.: 3.2449 x 3.2449 x 4.9420 angström</div><div>calc.: 3.2715 x 3.2715 x 5.4541 angström</div><div><br></div><div>Does anyone have tested the In pseudo potentials of the PSL library or faced this problem with indium?</div><div><br></div><div>Thank you for your help and time.</div><div><br></div><div>Best regards</div><div><br></div><div>PS1. here are some information from the input file:</div><div><br></div><div> calculation = 'vc-relax’,</div><div><div> etot_conv_thr = 1d-7,</div><div> forc_conv_thr = 5d-5,</div></div><div><div> ibrav = 0,</div><div> nat = 2,</div><div> ntyp = 1,</div><div> ecutwfc = 45.d0,</div><div> ecutrho = 450.d0,</div></div><div> nbnd = 18</div><div><div>&ELECTRONS</div><div> conv_thr = 1d-8,</div></div><div><div>&CELL</div><div> press_conv_thr = 0.01d0,</div><div> cell_factor = 1.5,</div></div><div><div>ATOMIC_SPECIES</div><div>In 49.0 In.pbe-dn-kjpaw_psl.1.0.0.UPF</div><div>K_POINTS automatic</div><div>8 8 4 1 1 1</div></div><div><div>CELL_PARAMETERS angstroms</div><div>3.2449 0. 0.</div><div>0. 3.2449 0.</div><div>0. 0. 4.9420</div><div>ATOMIC_POSITIONS crystal</div><div> In 0.00000000 0.00000000 0.00000000</div><div> In 0.50000000 0.50000000 0.50000000</div></div><div><br></div><div>PS2. And some from the output:</div><div><br></div><div><div> bfgs converged in 18 scf cycles and 15 bfgs steps</div><div> (criteria: energy < 1.0E-07 Ry, force < 5.0E-05Ry/Bohr, cell < 1.0E-02kbar)</div></div><div><div>CELL_PARAMETERS (angstrom)</div><div> 3.271466870 0.000000000 0.000000000</div><div> 0.000000000 3.271466870 0.000000000</div><div> 0.000000000 0.000000000 5.454067219</div></div><div>! total energy = -821.46750731 Ry</div><div>total stress (Ry/bohr**3) (kbar) P= 0.30</div><div><br></div><div><div>
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