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[求助]
求大神帮忙看neb代码是否正确
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我的输入代码如下，求帮忙看下是否正确 BEGIN BEGIN_PATH_INPUT &PATH restart_mode = 'from_scratch' string_method = 'neb', nstep_path = 200, ds = 2.D0, opt_scheme = 'broyden', num_of_images = 9, CI_scheme = 'no-CI', path_thr = 0.1D0, / END_PATH_INPUT BEGIN_ENGINE_INPUT &CONTROL prefix = 'NEB1' outdir = '/home/qeuser/susan/NEB1', pseudo_dir = '/home/qeuser/SSSP_acc_PBE', / &SYSTEM ibrav=1, celldm(1)=20.0000, nat=18, ntyp=2, ecutwfc=25.0, ecutrho=200.0, occupations='smearing', smearing='gaussian', degauss=0.01, nspin=1, / &ELECTRONS mixing_mode='plain', mixing_beta=0.2, conv_thr=1.0d-8, electron_maxstep=200, / &IONS pot_extrapolation = 'second_order', wfc_extrapolation = 'second_order', ion_dynamics='bfgs', / ATOMIC_SPECIES H H.pbe-rrkjus_psl.0.1.UPF C 12.010700d0 C_pbe_v1.2.uspp.F.UPF BEGIN_POSITIONS FIRST_IMAGE ATOMIC_POSITIONS {angstrom} C 6.098316160 3.760656270 4.654408584 C 5.535560000 5.029242896 4.000000000 C 5.535560000 2.491939382 4.000000000 C 4.000840929 5.027202726 4.000000000 C 4.000950457 2.493714962 4.000000000 C 3.441730882 3.760373055 3.339304890 H 5.825930677 3.760664232 5.733651283 H 7.207790908 3.760649901 4.611224167 H 5.898266497 5.087596300 2.948897106 H 5.921942861 5.933612152 4.514551016 H 5.898578752 2.433310631 2.949074312 H 5.922060506 1.587859796 4.515020902 H 3.637454955 2.444160918 5.051149794 H 3.611787526 1.587642834 3.490637392 H 3.637077165 5.076985202 5.050984568 H 3.611543166 5.933006456 3.490221051 H 2.332375720 3.760276416 3.383439061 H 3.714361008 3.760355870 2.259592492 LAST_IMAGE ATOMIC_POSITIONS {angstrom} C 6.121592696 3.760535885 4.641499347 C 5.535560000 5.025712602 4.000000000 C 5.535560000 2.495388270 4.000000000 C 3.977918610 5.023959085 4.000000000 C 3.977930112 2.497154140 4.000000000 C 3.393609861 3.760551962 4.644872629 H 5.913189538 3.760513868 5.732562614 H 7.227121303 3.760507977 4.543954834 H 5.908541836 5.092099491 2.955785191 H 5.923102018 5.926437334 4.518072829 H 5.908479393 2.429064594 2.955753950 H 5.923126757 1.594603868 4.517936370 H 3.590403695 1.596442101 4.516411429 H 3.603091688 2.435078428 2.956089377 H 3.590454294 5.924681359 4.516455545 H 3.603071258 5.086031218 2.956078488 H 3.602033618 3.760529459 5.735973241 H 2.288228742 3.760541827 4.546696293 END_POSITIONS K_POINTS {gamma} END_ENGINE_INPUT END |
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2楼2018-06-14 17:25:14