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[求助]
qe-4.3.2版本计算NEB时用pw.x运行，结果出错
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我是用qe-4.3.2-example17的例子（计算H2+H<==>H+H2过程的最小能量路径）再次运行，但结果却忽略了begin_positions之后的内容，这是怎么回事，是neb没有make成功吗？ input file： BEGIN BEGIN_PATH_INPUT &PATH restart_mode = 'from_scratch' string_method = 'neb', nstep_path = 20, ds = 2.D0, opt_scheme = "broyden", num_of_images = 11, k_max = 0.3D0, k_min = 0.2D0, CI_scheme = "auto", path_thr = 0.1D0, / END_PATH_INPUT BEGIN_ENGINE_INPUT &CONTROL prefix = "H2+H" outdir = "/home/liuwei711/tmp", pseudo_dir = "/home/liuwei711/install/espresso-4.3.2/pseudo", / &SYSTEM ibrav = 0, celldm(1) = 1.D0, nat = 3, ntyp = 1, ecutwfc = 20.0D0, ecutrho = 100.0D0, nspin = 2, starting_magnetization = 0.5D0, occupations = "smearing", degauss = 0.03D0, / &ELECTRONS conv_thr = 1.D-8, mixing_beta = 0.3D0, / ATOMIC_SPECIES H 1.00794 HUSPBE.RRKJ3 BEGIN_POSITIONS FIRST_IMAGE ATOMIC_POSITIONS { bohr } H -4.56670009 0.00000000 0.00000000 1 0 0 H 0.00000000 0.00000000 0.00000000 0 0 0 H 1.55776676 0.00000000 0.00000000 1 0 0 LAST_IMAGE ATOMIC_POSITIONS { bohr } H -1.55776676 0.00000000 0.00000000 H 0.00000000 0.00000000 0.00000000 H 4.56670009 0.00000000 0.00000000 END_POSITIONS K_POINTS { gamma } CELL_PARAMETERS { cubic } 12.00000 0.00000 0.00000 0.00000 5.00000 0.00000 0.00000 0.00000 5.00000 END_ENGINE_INPUT END output file: Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Reading input from stdin Warning: card BEGIN_POSITIONS ignored Warning: card FIRST_IMAGE ignored Warning: card LAST_IMAGE ignored %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from card_atomic_positions : error # 2 two occurrences %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... |
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