<div>Dear Matteo,</div>  <div> </div>  <div>Thanks for your help.</div>  <div>I'm now running a vc-relax calculation and the input is follows.</div>  <div>Is it right?</div>  <div>Best!</div>  <div>Niu Liu</div>  <div>-----------------------------------<BR># self-consistent calculation<BR>cat > tac.vcrx.in << EOF<BR>&CONTROL<BR>  calculation  = "vc-relax",<BR>  prefix       = "ta-c",<BR>  pseudo_dir   = "$PSEUDO_DIR",<BR>  outdir       = "$TMP_DIR",<BR>  tstress = .true. ,<BR>  tprnfor = .true. ,<BR>                       nstep = 65 ,<BR>               etot_conv_thr = 1.0E-4 ,<BR>              
 forc_conv_thr = 1.0D-3 ,<BR>                      iprint = 1 ,<BR>                 max_seconds = 36000 ,<BR>                          dt = 100 ,<BR>/<BR>&SYSTEM<BR>    ibrav = 1, <BR>    celldm(1) = 13.9123, <BR>    nat= 64, ntyp= 1,<BR>    ecutwfc =55.0<BR>    <BR>/<BR>&ELECTRONS<BR>  conv_thr    = 1.D-9,<BR>  mixing_beta = 0.7D0,<BR>/<BR>&IONS<BR>  pot_extrapolation = "second_order",<BR>  wfc_extrapolation = "second_order",<BR>/<BR>&CELL<BR>               cell_dynamics =
 'damp-w' ,<BR>                      press = 0.0 ,<BR>                     wmass = 0.010 ,<BR> /<BR>ATOMIC_SPECIES<BR> C   12.0107  C.pz-mt.UPF</div>  <div>ATOMIC_POSITIONS {angstrom}</div>  <div> C      0.335930     -0.353760     -0.911160<BR> C      1.410315     -0.756669      3.705328<BR> C     -0.462432      3.049465     -0.168292<BR> C     -0.022431      3.092983      3.870317<BR> C      4.202728     
 0.738363     -0.193781<BR> ...</div>  <div>K_POINTS {Gamma}</div><p>
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