Hi There, I have been trying to run a neb.x calculation with methanol bond breaking i the zeolite micropore ( the system is composed of 120m atoms). I keep getting the error below
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% task # 0 from rdiaghg : error # 818 S matrix not positive definite %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% This is how my input looks like BEGIN BEGIN_PATH_INPUT &PATH restart_mode = 'from_scratch' string_method = 'neb', nstep_path = 20, ds = 2.D0, opt_scheme = "broyden", num_of_images = 7, k_max = 0.3D0, k_min = 0.2D0, CI_scheme = "auto", path_thr = 0.1D0, / END_PATH_INPUT BEGIN_ENGINE_INPUT &CONTROL prefix = "TS1" outdir = "./tmp/", pseudo_dir = "/home/cbotchway/Cecil", / &SYSTEM ibrav = 0, nat = 120, ntyp = 5, ecutwfc = 40.0D0, ecutrho = 240.0D0, nspin = 2, starting_magnetization = 0.5D0, occupations = "smearing", degauss = 0.03D0, / &ELECTRONS conv_thr = 1.D-6, mixing_beta = 0.2D0, electron_maxstep =1000000, / &IONS / ATOMIC_SPECIES O 15.99940 O.pbe-van_ak.UPF Si 28.0855 Si.pbe-n-van.UPF Al 26.98154 Al.pbe-n-van.UPF H 1.00794 H.pbe-van_ak.UPF C 12.0107 C.pbe-van_ak.UPF BEGIN_POSITIONS FIRST_IMAGE ATOMIC_POSITIONS (alat) O 6.226694422 1.600275419 2.184924354 0 0 0 O 12.708816022 13.234159993 5.738093626 0 0 0 O 12.828127437 1.545084085 5.281812015 0 0 0 O 12.876343333 12.656172642 2.211401393 0 0 0 O 6.186293741 13.313766071 1.799333749 0 0 0 O 6.443594281 1.023531891 5.767275456 0 0 0 O 6.337219443 12.703873910 5.357337611 0 0 0 O 12.941217779 0.939626460 1.796223732 0 0 0 O 15.607357361 8.418020996 5.628934880 0 0 0 I froze the structure of the zeolite by assigning the zeros leaving just the adsorbates while increasing and decreasing the numbers of processor cores from 8-16 and still encountered the same error. Any help or advice would be appreciated. Thank you in advance
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