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[求助]
PWscf计算Au13团簇吸附时出现错误
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计算时出现错误 iteration # 1 ecut= 40.00 Ry beta=0.10 Davidson diagonalization with overlap rank 2 in job 1 t3702_42272 caused collective abort of all ranks exit status of rank 2: killed by signal 9 err文件中提醒：User defined signal 2 附上我的输入文件 &control prefix='Au13-BO2', calculation = "relax", restart_mode='from_scratch', pseudo_dir='/lustre/chengdj/pseudo', outdir='/lustre/chengdj/tmp', nstep=200, / &system ibrav=0, nat=15, ntyp=2, ecutwfc = 40, ecutrho = 400, occupations='smearing', smearing='marzari-vanderbilt', degauss=0.02, nspin = 2, starting_magnetization(1)=0.7, starting_magnetization(2)=0.7, / &electrons conv_thr = 1.0e-6, mixing_mode='local-TF', mixing_beta = 0.1D0, / &IONS bfgs_ndim = 3, pot_extrapolation = "second_order", wfc_extrapolation = "second_order", / CELL_PARAMETERS cubic 30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0 ATOMIC_SPECIES Au 196.966 Au.pbe-nd-rrkjus.UPF O 15.999 O.pbe-rrkjus.UPF ATOMIC_POSITIONS angstrom Au 0.044651616 -0.099681406 -0.038822571 Au -0.087568678 -0.157514023 2.745276918 Au 0.834545033 -2.468197440 1.195164079 Au -1.973082340 -1.663702383 1.078864906 Au -2.073739367 1.265138183 1.148400800 Au 0.673751384 2.271164871 1.285359635 Au 2.470401897 -0.038004466 1.327100705 Au -0.585343707 -2.461296460 -1.374471999 Au -2.382495765 -0.147853518 -1.401323441 Au -0.742383163 2.271016295 -1.271198176 Au 2.067535898 1.454564926 -1.164228160 Au 2.166579927 -1.469577086 -1.214855534 Au 0.181273084 -0.038385925 -2.823867038 O 0.05449905 3.43322069 -0.02189428 O 0.19696105 4.85053900 -0.11127199 K_POINTS gamma 刚刚接触量化计算，诸多不明白，望指导！ |
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2楼2013-06-02 09:30:47
