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虫号: 3900623
注册: 2015-05-31
专业: 原子和分子物理

[求助] pwscf结构优化报错问题求助

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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