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[求助]
pwscf结构优化报错问题求助
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我用pwscf进行计算的时候老出现这种情况，搞不懂那是什么缘由,请大神指点！ MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 0. NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.You may or may not see output from other processes, depending on exactly when Open MPI kills them. 我的输入文件如下所示： &CONTROL calculation = 'relax' , restart_mode = 'restart' , outdir = '/home/customer/xmyd/3' , pseudo_dir = '/home/customer/xmyd/upf' , prefix = 'Beq' , forc_conv_thr = 1.D-4 , tprnfor = .true. , / &SYSTEM ibrav = 4, celldm(1) = 6.794, celldm(3) = 5.888, nat = 101, ntyp = 2, ecutwfc = 32 , ecutrho = 384 , / &ELECTRONS conv_thr=1.D-7, mixing_beta=0.7D0, / &IONS ion_dynamics = 'bfgs' , pot_extrapolation = 'second_order' , wfc_extrapolation = 'second_order' , / ATOMIC_SPECIES Be 9.012 Be.pbe-rrkjus.UPF H 1.008 H.pbe-rrkjus.UPF ATOMIC_POSITIONS angstrom Be 1.132333333 0.653752955 2.393710758 Be 1.132333333 0.653752955 7.181132273 Be 1.132333333 0.653752955 11.968553788 Be 1.132333333 0.653752955 16.755975303 Be 1.132333333 0.653752955 21.543396819 Be 2.264666667 1.307505910 -0.000000000 Be 2.264666667 1.307505910 4.787421515 Be 2.264666667 1.307505910 9.574843031 Be 2.264666667 1.307505910 14.362264546 Be 2.264666667 1.307505910 19.149686061 Be 2.264666667 1.307505910 23.937107576 Be 3.397000000 0.653752955 2.393710758 Be 3.397000000 0.653752955 7.181132273 Be 3.397000000 0.653752955 11.968553788 Be 3.397000000 0.653752955 16.755975303 Be 3.397000000 0.653752955 21.543396819 Be 4.529333333 1.307505910 -0.000000000 Be 4.529333333 1.307505910 4.787421515 Be 4.529333333 1.307505910 9.574843031 Be 4.529333333 1.307505910 14.362264546 Be 4.529333333 1.307505910 19.149686061 Be 4.529333333 1.307505910 23.937107576 Be 5.661666667 0.653752955 2.393710758 Be 5.661666667 0.653752955 7.181132273 Be 5.661666667 0.653752955 11.968553788 Be 5.661666667 0.653752955 16.755975303 Be 5.661666667 0.653752955 21.543396819 Be 6.794000000 1.307505910 -0.000000000 Be 6.794000000 1.307505910 4.787421515 Be 6.794000000 1.307505910 9.574843031 Be 6.794000000 1.307505910 14.362264546 Be 6.794000000 1.307505910 19.149686061 Be 6.794000000 1.307505910 23.937107576 Be 2.264666667 2.615011819 2.393710758 Be 2.264666667 2.615011819 7.181132273 Be 2.264666667 2.615011819 11.968553788 Be 2.264666667 2.615011819 16.755975303 Be 2.264666667 2.615011819 21.543396819 Be 3.397000000 3.268764774 -0.000000000 Be 3.397000000 3.268764774 4.787421515 Be 3.397000000 3.268764774 9.574843031 Be 3.397000000 3.268764774 14.362264546 Be 3.397000000 3.268764774 19.149686061 Be 3.397000000 3.268764774 23.937107576 Be 4.529333333 2.615011819 2.393710758 Be 4.529333333 2.615011819 7.181132273 Be 4.529333333 2.615011819 11.968553788 Be 4.529333333 2.615011819 16.755975303 Be 4.529333333 2.615011819 21.543396819 Be 5.661666667 3.268764774 -0.000000000 Be 5.661666667 3.268764774 4.787421515 Be 5.661666667 3.268764774 9.574843031 Be 5.661666667 3.268764774 14.362264546 Be 5.661666667 3.268764774 19.149686061 Be 5.661666667 3.268764774 23.937107576 Be 6.794000000 2.615011819 2.393710758 Be 6.794000000 2.615011819 7.181132273 Be 6.794000000 2.615011819 11.968553788 Be 6.794000000 2.615011819 16.755975303 Be 6.794000000 2.615011819 21.543396819 Be 7.926333333 3.268764774 -0.000000000 Be 7.926333333 3.268764774 4.787421515 Be 7.926333333 3.268764774 9.574843031 Be 7.926333333 3.268764774 14.362264546 Be 7.926333333 3.268764774 19.149686061 Be 7.926333333 3.268764774 23.937107576 Be 3.397000000 4.576270684 2.393710758 Be 3.397000000 4.576270684 7.181132273 Be 3.397000000 4.576270684 11.968553788 Be 3.397000000 4.576270684 16.755975303 Be 3.397000000 4.576270684 21.543396819 Be 4.529333333 5.230023638 -0.000000000 Be 4.529333333 5.230023638 4.787421515 Be 4.529333333 5.230023638 9.574843031 Be 4.529333333 5.230023638 14.362264546 Be 4.529333333 5.230023638 19.149686061 Be 4.529333333 5.230023638 23.937107576 Be 5.661666667 4.576270684 2.393710758 Be 5.661666667 4.576270684 7.181132273 Be 5.661666667 4.576270684 11.968553788 Be 5.661666667 4.576270684 16.755975303 Be 5.661666667 4.576270684 21.543396819 Be 6.794000000 5.230023638 -0.000000000 Be 6.794000000 5.230023638 4.787421515 Be 6.794000000 5.230023638 9.574843031 Be 6.794000000 5.230023638 14.362264546 Be 6.794000000 5.230023638 19.149686061 Be 6.794000000 5.230023638 23.937107576 Be 7.926333333 4.576270684 2.393710758 Be 7.926333333 4.576270684 7.181132273 Be 7.926333333 4.576270684 11.968553788 Be 7.926333333 4.576270684 16.755975303 Be 7.926333333 4.576270684 21.543396819 Be 9.058666667 5.230023638 -0.000000000 Be 9.058666667 5.230023638 4.787421515 Be 9.058666667 5.230023638 9.574843031 Be 9.058666667 5.230023638 14.362264546 Be 9.058666667 5.230023638 19.149686061 Be 9.058666667 5.230023638 23.937107576 H 6.740395902 3.222665433 25.396881918 H 6.632788210 3.114029209 26.162493089 K_POINTS automatic 6 6 1 1 1 1 输出文件出现这样的错误： Error in routine cdiaghg(399): s matrix not positive definite |
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2楼2019-09-05 19:34:16
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