&control prefix='cnt33' calculation='scf' restart_mode='from_scratch', tstress = .true. tprnfor = .true. pseudo_dir = '../pseudo', outdir='./work' wfcdir='./work' wf_collect=.true. / &system ibrav= 6, celldm(1) = 22.67672253329226326918 !a_CC = 1.42/0.529177 = 2.6834 bohr !r=2.0340 Angstrom, T=2.4595 Angstrom celldm(3) = .20495833333333333333 ntyp= 1, nat= 12 ecutwfc =30.0 ecutrho =120.0 ! nspin=2 occupations='smearing' degauss=0.001 ! starting_magnetization(1)=1 / &electrons conv_thr = 1.0d-8 startingpot = 'atomic', startingwfc = 'atomic' , mixing_beta = 0.5 / ATOMIC_SPECIES C 12.0107 C.pz-vbc.UPF ATOMIC_POSITIONS {angstrom} C 0.35320042 2.00309914 0.00000000 C -1.01700009 1.76149582 0.00000000 C -1.01700009 -1.76149582 0.00000000 C 1.55813453 -1.30743011 0.00000000 C -1.91133495 -0.69566903 0.00000000 C 2.03400017 0.00000000 0.00000000 C -0.35320042 -2.00309914 1.22975607 C 1.01700009 1.76149582 1.22975607 C 1.01700009 -1.76149582 1.22975607 C -1.55813453 1.30743011 1.22975607 C 1.91133495 0.69566903 1.22975607 C -2.03400017 0.00000000 1.22975607 K_POINTS {automatic} 1 1 24 0 0 0