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Master陳超新蟲 (小有名氣)
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[求助]
QE-CPPP
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筒子們好，本小碩在使用QE-cppp時(shí)遇到一個(gè)問題，求幫忙。 Message from routine get_command_line: unexpected argument # 2 :-in %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cppp (1): Cannot open file /public/home/h2o/tempdir//h2o_mol_51.save//data-file.xml %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... in文件如下： &control title = ' Water Molecule ', calculation = 'cp', restart_mode = 'from_scratch', ndr = 51, ndw = 51, nstep = 50, iprint = 10, isave = 100, tstress = .TRUE., tprnfor = .TRUE., dt = 5.0d0, etot_conv_thr = 1.d-9, ekin_conv_thr = 1.d-4, prefix = 'h2o_mol' pseudo_dir='/public/home/pseudo/', outdir='//public/home//h2o.text/tempdir/', / &system ibrav = 14, celldm(1) = 12.0, celldm(2) = 1.0, celldm(3) = 1.0, celldm(4) = 0.0, celldm(5) = 0.0, celldm(6) = 0.0, nat = 3, ntyp = 2, nbnd = 4, ecutwfc = 80.0, input_dft = 'BLYP' / &electrons emass = 400.d0, emass_cutoff = 2.5d0, orthogonalization = 'ortho', ortho_eps = 5.d-8, ortho_max = 15, electron_dynamics = 'sd', / &ions ion_dynamics = 'none', ion_radius(1) = 0.8d0, ion_radius(2) = 0.8d0, / &cell cell_dynamics = 'none', press = 0.0d0, / ATOMIC_SPECIES O 16.0d0 O.blyp-mt.UPF H 1.00d0 H.blyp-vbc.UPF ATOMIC_POSITIONS (bohr) O 0.0099 0.0099 0.0000 0 0 0 H 1.8325 -0.2243 -0.0001 1 1 1 H -0.2243 1.8325 0.0002 1 1 1 |
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