Here follows the input file for the preliminary scf calculation done using pw.x:
Thanks, Cristian --- &CONTROL calculation = "scf", prefix = "CoM", pseudo_dir = "/scratch/userinfm/cne0fm4a/pseudo/", outdir = "/scratch/userinfm/cne0fm4a/CoM/results/", verbosity = "high", / &SYSTEM ibrav = 0, celldm(1) = 1.8897261D0, nat = 48, ntyp = 5, ecutwfc = 100.D0, ecutrho = 400.D0, nbnd = 100, / &ELECTRONS electron_maxstep = 500, conv_thr = 1.D-6, mixing_beta = 0.7D0, diagonalization = "david", / CELL_PARAMETERS cubic 20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 15.0 ATOMIC_SPECIES H 1.00794 H.pbe-van_ak.UPF C 12.011 C.pbe-van_ak.UPF N 14.007 N.pbe-van_ak.UPF O 15.999 O.pbe-van_ak.UPF Fe 55.845 Fe.pbe-sp-van_ak.UPF ATOMIC_POSITIONS {angstrom} Fe 0.000000000 0.000000000 0.000000000 0 0 0 N -2.015936221 0.000000000 0.038768204 N -0.000013925 -2.014702715 0.046905328 N 2.017269908 0.000000000 0.040458155 N -0.000013925 2.014652715 0.046905328 C -2.847040814 1.101001374 0.021528526 C -2.847040814 -1.101001374 0.021528526 C -1.099901325 -2.845127136 0.035557609 C 1.099672879 -2.845475866 0.033358015 C 2.848427407 -1.101716959 0.018059959 C 2.848427407 1.101716959 0.018059959 C 1.099672879 2.845475866 0.033358015 C -1.099901325 2.845127136 0.035557609 C -2.424089030 2.424582315 0.023330214 C -2.424089030 -2.424582315 0.023330214 C 2.424273228 -2.425359652 0.019740116 C 2.424273228 2.425359652 0.019740116 C -4.226164834 0.682755749 0.013419289 C -4.226164834 -0.682755749 0.013419289 C -0.682749799 -4.225087959 0.031048576 C 0.682057949 -4.225434105 0.029188709 C 4.226987371 -0.683186680 0.002120738 C 4.226987371 0.683186680 0.002120738 C 0.682057949 4.225434105 0.029188709 C -0.682749799 4.225087959 0.031048576 H -3.194929270 3.196716641 0.005583502 H -3.194929270 -3.196716641 0.005583502 H 3.194370362 -3.198147171 -0.001036024 H 3.194370362 3.198147171 -0.001036024 H -5.076004919 1.361487055 0.008732438 H -5.076004919 -1.361487055 0.008732438 H -1.361920855 -5.074396365 0.029488844 H 1.360598646 -5.075191580 0.024602540 H 5.077216872 -1.361288276 -0.011051138 H 5.077216872 1.361288276 -0.011051138 H 1.360598646 5.075191580 0.024602540 H -1.361920855 5.074396365 0.029488844 N -0.005537284 0.000000000 2.101372675 C 1.071489062 0.000000000 2.880387333 C -1.100816954 0.000000000 2.946533090 N 0.704089722 0.000000000 4.188705635 C -0.674259140 0.000000000 4.251114030 C -0.006438108 0.000000000 -1.731247148 O -0.017672814 0.000000000 -2.897017310 H -2.113804696 0.000000000 2.562350854 H 2.100245178 0.000000000 2.539608359 H 1.339496592 0.000000000 4.980002249 H -1.211591117 0.000000000 5.192219697 K_POINTS 1 0.0 0.0 0.0 1.0 -- ___________________________________________________ Cristian Degli Esposti Boschi CNR, CNISM, Unita' di Ricerca di Bologna, c/o Dipartimento di Fisica, Universita' di Bologna viale Berti-Pichat, 6/2, 40127, Bologna, Italia tel. ++39 051 2095114 fax ++39 051 2095113 e-mail: cristian.degliesposti -AT- unibo.it web: http://www.df.unibo.it/fismat/theory ___________________________________________________