Anthracene optimized structure &control calculation='scf' !calculation='vc-relax' restart_mode='from_scratch', pseudo_dir = '/home/k0227/k022700/QE/pseudo/' outdir='./tmp/' prefix='c28h20' tstress = .true. tprnfor = .true. forc_conv_thr=2.0d-4 / &system ibrav = 0 celldm(1)= 16.179841527504d0 nat= 48, ntyp= 2 ecutwfc = 80.0, ecutrho = 800.0 !occupations='smearing', smearing='mp', degauss=0.02 input_dft='vdW-DF2-B86R' / &electrons diagonalization='david' conv_thr = 1.0e-10 mixing_beta = 0.4 / &ions ion_dynamics='bfgs' / &cell cell_dynamics='bfgs' !cell_dynamics='damp-w' !cell_dofree='shape' cell_dofree='all' press=0.d0 press_conv_thr=0.5d0 / ATOMIC_SPECIES C 12.01070 C.b86r-n-kjpaw_psl.1.0.0.UPF H 1.00794 H.b86r-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS (crystal) H 0.135357484 0.090057279 0.477781345 H 0.864642516 0.909942721 0.522218655 H 0.364642516 0.590057279 0.522218655 H 0.635357484 0.409942721 0.477781345 H 0.191579091 0.324246794 0.320932682 H 0.808420909 0.675753206 0.679067318 H 0.308420909 0.824246794 0.679067318 H 0.691579091 0.175753206 0.320932682 H 0.158363347 0.380246788 0.087013742 H 0.841636653 0.619753212 0.912986258 H 0.341636653 0.880246788 0.912986258 H 0.658363347 0.119753212 0.087013742 H 0.870398174 0.568098273 0.144752461 H 0.129601826 0.431901727 0.855247539 H 0.629601826 0.068098273 0.855247539 H 0.370398174 0.931901727 0.144752461 H 0.970714708 0.711687150 0.387966600 H 0.029285292 0.288312850 0.612033400 H 0.529285292 0.211687150 0.612033400 H 0.470714708 0.788312850 0.387966600 C 0.088550583 0.028766145 0.369081202 C 0.911449417 0.971233855 0.630918798 C 0.411449417 0.528766145 0.630918798 C 0.588550583 0.471233855 0.369081202 C 0.120414814 0.159209518 0.282611953 C 0.879585186 0.840790482 0.717388047 C 0.379585186 0.659209518 0.717388047 C 0.620414814 0.340790482 0.282611953 C 0.060380406 0.083621607 0.140286306 C 0.939619594 0.916378393 0.859713694 C 0.439619594 0.583621607 0.859713694 C 0.560380406 0.416378393 0.140286306 C 0.088339883 0.214286684 0.048785760 C 0.911660117 0.785713316 0.951214240 C 0.411660117 0.714286684 0.951214240 C 0.588339883 0.285713316 0.048785760 C 0.969411163 0.864102692 0.090012518 C 0.030588837 0.135897308 0.909987482 C 0.530588837 0.364102692 0.909987482 C 0.469411163 0.635897308 0.090012518 C 0.939670268 0.733828918 0.183266366 C 0.060329732 0.266171082 0.816733634 C 0.560329732 0.233828918 0.816733634 C 0.439670268 0.766171082 0.183266366 C 0.996121622 0.814147009 0.318498758 C 0.003878378 0.185852991 0.681501242 C 0.503878378 0.314147009 0.681501242 C 0.496121622 0.685852991 0.318498758 K_POINTS (automatic) 04 04 04 1 1 1 CELL_PARAMETERS (alat) 0.980387744 0.000000000 -0.009667144 0.000000000 0.690947872 0.000000000 -0.739317044 0.000000000 1.066931420