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[求助]
在CP运行中关于Error in routine ortho (1): ortho went bananas报错
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我在运行cp.x过程中，遇到了“ortho went bananas”这个报错，弄了很久都没找到问题在哪里，有人能帮我看一下么？下面是我的输入文件： &CONTROL calculation = 'cp' dt = 2.0 iprint = 10 isave = 100 ndr = 52 ndw = 53 nstep = 10000 outdir = './out/' prefix = 'ABX3wfopt' restart_mode = 'restart' verbosity = 'high' wf_collect = .false. ekin_conv_thr=1.e-5, etot_conv_thr=1.e-7, forc_conv_thr=1.e-5, pseudo_dir='./' / &SYSTEM ecutrho = 120.0 ecutwfc = 30.0 ibrav = 7 celldm(1)=33.1948 celldm(3)=1.4459 nat = 96 ntyp = 5 nr1b = 24 nr2b = 24 nr3b = 24 / &ELECTRONS electron_damping = 0.1 electron_dynamics = 'damp' emass = 400 emass_cutoff = 3.0 electron_temperature = 'not_controlled' / &IONS ion_dynamics = 'damp' ion_damping=0.02 ion_temperature='not_controlled' / ATOMIC_SPECIES Pb 207.2 Pb.pbe-dn-rrkjus_psl.0.2.2.UPF I 126.9 I.pbe-n-rrkjus_psl.0.2.UPF C 12.0 C.pbe-n-rrkjus_psl.0.1.UPF N 14.0 N.pbe-n-rrkjus_psl.0.1.UPF H 1.0 H.pbe-rrkjus_psl.0.1.UPF ATOMIC_POSITIONS angstrom Pb 4.2403 4.7040 6.2142 Pb 13.0233 4.7040 6.2142 Pb 4.2403 13.4870 6.2142 Pb 13.0233 13.4870 6.2142 Pb 4.2403 4.7040 18.9132 Pb 13.0233 4.7040 18.9132 Pb 4.2403 13.4870 18.9 谢谢啦 |
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