&CONTROL calculation = 'scf' , restart_mode = 'restart' , wf_collect = .true. , outdir = '.' , pseudo_dir = '.' , prefix = 'Fe' , tstress = .true. , tprnfor = .true. , / &SYSTEM ibrav = 14, A = 2.4768 , B = 44.4906 , C = 33.1296 , cosAB = 0.0 , cosAC = 0.03738 , cosBC = 0.671462852 , nat = 231, ntyp = 1, ecutwfc = 20.D0 , ecutrho = 200.D0 , nbnd = 1280, occupations = 'smearing' , degauss = 0.08D0 , smearing = 'methfessel-paxton' , nspin = 2 , starting_magnetization(1) = 0.99, / &ELECTRONS conv_thr = 1.D-6 , mixing_mode = 'TF' , mixing_beta = 0.08D0 , diagonalization = 'david' , / ATOMIC_SPECIES Fe 55.84700 Fe.pz-nd-rrkjus.UPF ATOMIC_POSITIONS angstrom Fe 3.457360000 22.245300000 24.427600000 Fe 0.551209000 44.490600000 2.249850000 Fe 1.397490000 2.019840000 1.079460000 Fe 2.192990000 46.503800000 3.424300000 Fe 2.086120000 44.490600000 6.955040000 Fe 2.821270000 44.490600000 9.312960000 Fe 1.332070000 44.490600000 4.599770000 Fe 1.225810000 46.503600000 8.132900000 Fe 0.483995000 46.500300000 5.776350000 Fe 1.951420000 46.510800000 10.490500000 Fe 1.795620000 44.490600000 14.022600000 Fe 2.524290000 44.490600000 16.377500000 Fe 1.070510000 44.490600000 11.668700000 Fe 0.916035000 46.511100000 15.199800000 Fe 2.671510000 46.514000000 12.845500000 Fe 1.644710000 46.504800000 17.555800000 Fe 1.544610000 44.490600000 21.089700000 Fe 2.331140000 44.490600000 23.437900000 Fe 3.262720000 44.490600000 18.733900000 Fe 3.163790000 46.505600000 22.264300000 Fe 2.390920000 46.502100000 19.912800000 Fe 3.491450000 26.292400000 24.433700000 Fe 0.587382000 4.032990000 2.253910000 Fe 1.466710000 6.059980000 1.094350000 Fe 2.269090000 6.042760000 3.434050000 Fe 2.126890000 48.510600000 6.952080000 Fe 2.851940000 48.521200000 9.309430000 Fe 1.371470000 48.513000000 4.600070000 Fe 1.310260000 50.521100000 8.127270000 Fe 0.568145000 6.030770000 5.777730000 Fe 2.006100000 50.542000000 10.485600000 Fe 1.785750000 48.535200000 14.022300000 Fe 2.494700000 48.522700000 16.378900000 Fe 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22.264300000 Fe 2.390920000 42.479100000 19.912800000 K_POINTS (automatic) 7 1 1 0 0 0