Have you checked the input is read correctly? Apparently, the number of atoms listed (31) does not correspond to "nat" (ii) Guido
Il 01/23/2012 06:51 PM, Vikas Varshney ha scritto: > &CONTROL > calculation = 'relax' , > restart_mode = 'from_scratch' , > wf_collect = .true. , > outdir = './' , > pseudo_dir = '/lustre/app2/espresso/pseudo/' , > disk_io = 'default' , > verbosity = 'high' , > / > &SYSTEM > ibrav = 0, > celldm(1)= 9.050787, > nat = 34, > ntyp = 3, > ecutwfc = 55 , > ecutrho = 550 , > occupations = 'smearing' , > degauss = 0.01 , > smearing = 'methfessel-paxton' , > nosym = .true. , > nosym_evc = .true. , > / > &ELECTRONS > conv_thr = 1.0D-4 , > diagonalization = 'david' , > mixing_mode = 'local-TF' , > mixing_beta = 0.1 , > electron_maxstep = 500 , > / > &IONS > ion_dynamics = 'bfgs' , > ion_positions = 'from_input' , > / > CELL_PARAMETERS hexagonal > 1.000000000 0.000000000 0.000000000 > 0.500000000 0.866025000 0.000000000 > 0.000000000 0.000000000 10.824313000 > ATOMIC_SPECIES > O 15.99940 O.pbe-van_ak.UPF > Al 26.98154 Al.pbe-n-van.UPF > Ni 58.69340 Ni.pbe-nd-rrkjus.UPF > ATOMIC_POSITIONS angstrom > O 1.473346033 0.017326072 3.218609176 > O 3.863581042 1.378379317 7.574956508 > O 1.513480866 2.829876285 11.933514340 > O -0.751677351 1.267293591 3.218609163 > O 1.663968734 2.656771683 7.574956486 > O -0.812749430 4.043578468 11.933514157 > O 1.673065193 2.863185205 3.218609361 > O 1.656654190 0.112656124 7.574956554 > O -0.700731568 1.422153909 11.933514350 > O 3.298048338 0.005706615 9.773211485 > O 0.927961928 1.382600916 1.089494747 0 0 0 > O -1.464820834 2.766734881 5.396064047 > O -1.653964847 2.853342545 9.773211296 > O 3.128121670 0.112338146 1.089494747 0 0 0 > O 0.731082457 1.495864856 5.396064158 > Al -0.000000812 0.000001493 4.556157709 > Al 2.394734647 1.382602298 8.876166342 > Al 0.000000000 2.765201880 0.243870515 0 0 0 > Al 0.000000000 0.000000000 1.935118618 0 0 0 > Al 2.394734540 1.382602230 6.225550857 > Al -0.000000007 2.765202952 10.790402310 > Al -0.000000362 0.000002278 8.430662634 > Al 2.394735475 1.382602563 12.021576409 > Al -0.000000581 2.765202130 4.047340256 > Al 0.000000075 0.000002190 11.054412333 > Al 2.394734840 1.382601177 2.258435418 > Al -0.000000323 2.765202460 6.730673987 > Ni -0.016734 -0.025515 15.297379 > Ni 1.180634 -2.099417 15.297379 > Ni -1.214101 -2.099417 15.297379 > Ni -2.411469 -0.025515 15.297379 > K_POINTS automatic > 4 4 1 0 0 0 -- Guido Fratesi Dipartimento di Scienza dei Materiali Universita` degli Studi di Milano-Bicocca via Cozzi 53, 20125 Milano, Italy
