&CONTROL title = LiAlH4_current , calculation = 'scf' , restart_mode = 'from_scratch' , wf_collect = .true. , outdir = './' , wfcdir = './' , pseudo_dir = '/hafs15/jen7182/espresso/pseudo/' , lkpoint_dir = .true. , nstep = 60 , tstress = .true. , tprnfor = .true. , tefield = .false. , dipfield = .true. , lelfield = .false. , lberry = .false. , prefix = 'LiAlH4_ecut' iprint = 1 ltaucry=.true. / &SYSTEM ibrav = 12, A = 4.8174 , B = 7.8020 , C = 7.8214 , cosAB = 0.00 , cosAC = -.37461 , cosBC = 0.000 , nat = 24, ntyp = 3, ecutwfc = 50 , ecutrho = 450 , / &ELECTRONS electron_maxstep = 60, diago_full_acc = .false. , conv_thr = 1.0d-8 / ATOMIC_SPECIES Li 6.94700 Li.pw91-n-van.UPF Al 26.98154 Al.pw91-n-van.UPF H 1.00000 H.pw91-van_ak.UPF ATOMIC_POSITIONS angstrom H 0.814000000 0.747000000 5.645000000 H 1.571000000 2.897000000 6.983000000 H 1.081000000 0.629000000 8.277000000 H -0.895000000 2.067000000 7.189000000 Al 0.618000000 1.586000000 7.023000000 Li 2.543000000 3.633000000 5.426000000 H 3.645000000 4.648000000 4.265000000 H 2.888000000 6.798000000 2.927000000 H 3.378000000 4.530000000 1.632000000 H 5.354000000 5.968000000 2.721000000 Al 3.841000000 5.487000000 2.887000000 Li 1.916000000 7.534000000 4.484000000 H 3.645000000 7.055000000 0.354000000 H 2.888000000 4.905000000 -0.984000000 H 3.378000000 7.173000000 -2.278000000 H 5.354000000 5.735000000 -1.190000000 Al 3.841000000 6.216000000 -1.024000000 Li 1.916000000 4.169000000 0.573000000 H 0.814000000 3.154000000 1.734000000 H 1.571000000 1.004000000 3.072000000 H 1.081000000 3.272000000 4.367000000 H -0.895000000 1.834000000 3.278000000 Al 0.618000000 2.315000000 3.112000000 Li 2.543000000 0.268000000 1.515000000 K_POINTS automatic 6 6 6 1 1 1