| 查看: 870 | 回复: 1 | ||
[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 |
回复此楼» 猜你喜欢
瑞典林雪平大学博士后招聘｜PEC Water Splitting 方向
已经有130人回复
-
PRB投稿，Acknowledgment sent to author状态十天了
已经有3人回复
-
物理学I论文润色/翻译怎么收费?
已经有139人回复
-
PVA溶解
已经有2人回复
-
基金申请
已经有44人回复
-
CSC与新西兰维多利亚大学PhD奖学金项目
已经有0人回复
-
新西兰Robinson研究所 招聘CSC公派访问人员
已经有0人回复
-
帮我的英语口语老师找学生
已经有0人回复
-
什么时候开奖？
已经有10人回复
-
散金币祈福
已经有94人回复
lastzealot
新虫 (著名写手)
【乱世的奸雄】
- 应助: 87 (初中生)
- 金币: 2684.9
- 散金: 876
- 红花: 24
- 帖子: 2920
- 在线: 212.3小时
- 虫号: 730090
- 注册: 2009-03-24
- 性别: GG
- 专业: 高分子材料结构与性能
2楼2019-09-05 19:34:16
