[Pw_forum] vc-relax

[li niu]

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

       
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