&CONTROL title = 'swn_bndl_scf' , calculation = 'scf' , restart_mode = 'from_scratch' , outdir = '/home/vidur/swnt_bundles/' , wfcdir = '/home/vidur/swnt_bundles/' , pseudo_dir = '/home/vidur/espresso-3.2/pseudo/' , prefix = 'scf_swn_bndl_' , verbosity = 'high' , / &SYSTEM ibrav = 0, celldm(1) = 4.64, nat = 40, ntyp = 1, ecutwfc = 20 , nosym = .false. , occupations = 'smearing' , degauss = 0.5 , smearing = 'marzari-vanderbilt' , / &ELECTRONS mixing_mode = 'local-TF' , mixing_beta = 0.2 , diagonalization = 'cg' , / CELL_PARAMETERS cubic 6.513300000 10.545300000 0.000000000 6.513300000 -10.549300000 0.000000000 0.000000000 0.000000000 1.732000000 ATOMIC_SPECIES C 12.00000 C.pz-vbc.UPF ATOMIC_POSITIONS alat C 5.513289000 0.000000000 0.000000000 C 5.490632000 0.499314900 0.866025400 C 4.460344000 3.240630000 0.000000000 C 4.148525000 3.631267000 0.866025400 C 1.703700000 5.243449000 0.000000000 C 1.221822000 5.376198000 0.866025400 C -1.703700000 5.243449000 0.000000000 C -2.171575000 5.067605000 0.866025400 C -4.460344000 3.240630000 0.000000000 C -4.735505000 2.823358000 0.866025400 C -5.513289000 0.000000000 0.000000000 C -5.490632000 -0.499314900 0.866025400 C -4.460344000 -3.240630000 0.000000000 C -4.148525000 -3.631267000 0.866025400 C -1.703700000 -5.243449000 0.000000000 C -1.221822000 -5.376198000 0.866025400 C 1.703700000 -5.243449000 0.000000000 C 2.171575000 -5.067605000 0.866025400 C 4.460344000 -3.240630000 0.000000000 C 4.735505000 -2.823358000 0.866025400 C 5.067605000 2.171575000 0.000000000 C 5.243449000 1.703700000 0.866025400 C 2.823358000 4.735505000 0.000000000 C 3.240630000 4.460344000 0.866025400 C -0.499314900 5.490632000 0.000000000 C 0.000000000 5.513289000 0.866025400 C -3.631267000 4.148525000 0.000000000 C -3.240630000 4.460344000 0.866025400 C -5.376198000 1.221822000 0.000000000 C -5.243449000 1.703700000 0.866025400 C -5.067605000 -2.171575000 0.000000000 C -5.243449000 -1.703700000 0.866025400 C -2.823358000 -4.735505000 0.000000000 C -3.240630000 -4.460344000 0.866025400 C 0.499314900 -5.490632000 0.000000000 C 0.000000000 -5.513289000 0.866025400 C 3.631267000 -4.148525000 0.000000000 C 3.240630000 -4.460344000 0.866025400 C 5.376198000 -1.221822000 0.000000000 C 5.243449000 -1.703700000 0.866025400 K_POINTS tpiba 2 0.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 1.000000000 2.000000000