<div dir="ltr">dear QE experts<div>i am working on high pressure work on carbon based materials. here i started to do calculation on graphite at 20GPA . but i didnt get any structural change .below i attached my inputs ....please help in this regard...and mention whether my inputs are correct. thanks in advance.</div><div><br></div><div><div> &CONTROL</div><div> calculation = 'vc-relax' ,</div><div> outdir = '/home/kathirvel/espresso/tmp/' ,</div><div> pseudo_dir = '/home/kathirvel/espresso/pseudo/' ,</div><div> prefix = 'listopurVClo' ,</div><div> etot_conv_thr = 1.0D-3,</div><div> forc_conv_thr = 1.0D-2 ,</div><div> tprnfor=.TRUE.</div><div> /</div><div> &SYSTEM</div><div> ibrav = 4,</div><div> A = 9.84697,</div><div> B = 9.84697,</div><div> C = 7.30037,</div><div> cosBC = 0,</div><div> cosAC = 0,</div><div> cosAB = -0.5, </div><div> nat = 64,</div><div> ntyp = 1,</div><div> ecutwfc =30.0 ,</div><div> exxdiv_treatment = 'gygi-baldereschi' ,</div><div> occupations='smearing',</div><div> smearing='mv',</div><div> degauss=0.01,</div><div> /</div><div> &ELECTRONS </div><div> mixing_mode = 'TF' ,</div><div> mixing_beta = 0.7,</div><div> diagonalization = 'david' ,</div><div> conv_thr = 1.0e-6,</div><div> mixing_ndim=10,</div><div>/</div><div>&IONS</div><div>ion_dynamics = 'damp',</div><div> /</div><div>&CELL</div><div>cell_dynamics = 'damp-w',</div><div>press=200.D0</div><div>press_conv_thr=0.5D0</div><div>cell_dofree = 'all'</div><div>/</div><div>ATOMIC_SPECIES</div><div> C 12.01070 C.pbe-rrkjus.UPF </div><div>ATOMIC_POSITIONS angstrom </div><div> C 0.00000 0.00000 0.00000</div><div> C -0.00001 1.42129 0.00000</div><div> C 0.00000 0.00000 3.65019</div><div> C 1.23089 0.71064 3.65019</div><div> C -1.23088 2.13195 0.00000</div><div> C -1.23089 3.55322 0.00000</div><div> C -1.23086 2.13193 3.65019</div><div> C 0.00001 2.84257 3.65019</div><div> C -2.46174 4.26387 0.00000</div><div> C -2.46177 5.68516 0.00000</div><div> C -2.46174 4.26387 3.65019</div><div> C -1.23087 4.97450 3.65019</div><div> C -3.69261 6.39579 0.00000</div><div> C -3.69263 7.81709 0.00000</div><div> C -3.69262 6.39580 3.65019</div><div> C -2.46174 7.10643 3.65019</div><div> C 2.46176 -0.00000 0.00000</div><div> C 2.46173 1.42129 0.00000</div><div> C 2.46173 -0.00000 3.65019</div><div> C 3.69263 0.71065 3.65019</div><div> C 1.23088 2.13195 0.00000</div><div> C 1.23087 3.55322 0.00000</div><div> C 1.23086 2.13193 3.65019</div><div> C 2.46176 2.84257 3.65019</div><div> C 0.00000 4.26388 0.00000</div><div> C -0.00001 5.68516 0.00000</div><div> C 0.00000 4.26387 3.65019</div><div> C 1.23089 4.97450 3.65019</div><div> C -1.23086 6.39580 0.00000</div><div> C -1.23089 7.81710 0.00000</div><div> C -1.23087 6.39579 3.65019</div><div> C 0.00001 7.10644 3.65019</div><div> C 4.92349 -0.00001 0.00000</div><div> C 4.92348 1.42130 0.00000</div><div> C 4.92349 -0.00001 3.65019</div><div> C 6.15436 0.71065 3.65019</div><div> C 3.69262 2.13194 0.00000</div><div> C 3.69261 3.55323 0.00000</div><div> C 3.69261 2.13193 3.65019</div><div> C 4.92350 2.84257 3.65019</div><div> C 2.46174 4.26387 0.00000</div><div> C 2.46175 5.68516 0.00000</div><div> C 2.46174 4.26387 3.65019</div><div> C 3.69263 4.97450 3.65019</div><div> C 1.23086 6.39580 0.00000</div><div> C 1.23087 7.81710 0.00000</div><div> C 1.23087 6.39579 3.65019</div><div> C 2.46176 7.10643 3.65019</div><div> C 7.38522 -0.00000 0.00000</div><div> C 7.38522 1.42129 0.00000</div><div> C 7.38524 -0.00000 3.65019</div><div> C 8.61611 0.71064 3.65019</div><div> C 6.15436 2.13194 0.00000</div><div> C 6.15434 3.55323 0.00000</div><div> C 6.15436 2.13193 3.65019</div><div> C 7.38523 2.84257 3.65019</div><div> C 4.92349 4.26386 0.00000</div><div> C 4.92348 5.68517 0.00000</div><div> C 4.92349 4.26387 3.65019</div><div> C 6.15436 4.97450 3.65019</div><div> C 3.69261 6.39579 0.00000</div><div> C 3.69261 7.81709 0.00000</div><div> C 3.69262 6.39580 3.65019</div><div> C 4.92350 7.10643 3.65019</div><div>K_POINTS automatic</div><div>5 5 5 0 0 0</div><div><br></div><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div style="text-align:left"><em><font color="#999999" style="background-color:rgb(243,243,243)">Best regards,</font></em></div><div style="text-align:left"><em><font color="#999999" style="background-color:rgb(243,243,243)">Rajkamal.A.</font></em></div><div style="text-align:left"><em><font color="#999999" style="background-color:rgb(243,243,243)">Research Scholar,(SRM UNIV).</font></em></div></div></div></div></div>
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