| 查看: 1270 | 回复: 2 | |||
[交流]
pwscf error----end of file reading atomic positions 已有1人参与
|
|
总提示 ： task # 30 from read_cards : error # 95 end of file reading atomic positions %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%% end of file reading atomic positions %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 错误，实在是找不出 到底哪错了，格式没问题啊。。。。。。 &control calculation = 'scf', restart_mode='from_scratch', !do a new calculation, else 'from_start' prefix='perfect.relax', pseudo_dir = '/auto/rcf-proj2/op/wl_903/I_int.save', outdir= './', / &system ibrav= 0, celldm(1)=1.8897, nat= 97, ntyp= 5, ecutwfc = 40.D0, ecutrho = 300.D0, !for norm-conserving pseudo I must use the default value smearing = 'gauss', !gauss is the default degauss = 0.02, input_dft = 'PBE' !or vdw-DF2 ! noncolin = .true. !for soc ! lspinorb = .true. !for soc / &electrons ! mixing_mode = 'plain' !plain is the default ! mixing_beta = 0.1D0 !0.7d0 is the default conv_thr = 1.0d-8 !1.0d-6 is the default, electron_maxstep = 100 / &IONS !use only calculation = relax, md, vc-relax, vc-md pot_extrapolation = "second_order", wfc_extrapolation = "second_order", trust_radius_max = 0.2D0, trust_radius_ini = 0.1D0, / !&cell ! cell_dynamics = 'bfgs' !/ ATOMIC_SPECIES !ATOM mass used only in MD and relax using Damped MD H 1.0080000162 H.pbe-rrkjus.UPF C 12.0109996796 C.pbe-rrkjus.UPF N 14.0069999695 N.pbe-rrkjus.UPF I 126.9039993286 I.pbe-n-rrkjus_psl.0.2.UPF Pb 207.1999969482 Pb.pbe-dn-rrkjus_psl.0.2.2.UPF CELL_PARAMETERS (alta) 12.781200000000002 0.000000000000000 0.000000000000000 0.000000000000000 12.768300000000002 0.000000000000000 0.000000000000000 0.000000000000000 12.771799999999999 K_POINTS {automatic} 3 3 3 0 0 0 ATOMIC_POSITIONS (crystal) !if calculation=band or nscf these positions will be ignored H 0.4401400000000002 0.4125200000000003 0.0251900000000000 H 0.0050200000000000 0.0895700000000000 0.0903000000000000 H 0.0939300000000000 0.0877100000000000 0.4953900000000002 H 0.0953000000000000 0.4960100000000002 0.0878400000000000 H 0.9131800000000004 0.0225200000000000 0.4417900000000002 H 0.5205599999999999 0.4366400000000002 0.4124400000000001 H 0.9401400000000005 0.4125200000000003 0.0251900000000000 H 0.5050200000000001 0.0895700000000000 0.0903000000000000 H 0.5939300000000002 0.0877100000000000 0.4953900000000002 H 0.5953000000000002 0.4960100000000002 0.0878400000000000 H 0.4131800000000002 0.5225200000000002 0.4417900000000001 H 0.0205600000000000 0.9366400000000007 0.4124400000000002 H 0.4401400000000002 0.9125200000000006 0.0251900000000000 H 0.0050200000000000 0.5895700000000002 0.0903000000000000 H 0.0939300000000000 0.5877100000000002 0.4953900000000002 H 0.0953000000000000 0.9960100000000007 0.0878400000000000 H 0.9131800000000002 0.5225200000000002 0.4417900000000001 H 0.5205599999999999 0.9366400000000005 0.4124400000000001 H 0.9401400000000005 0.9125200000000006 0.0251900000000000 H 0.5050200000000001 0.5895700000000002 0.0903000000000000 H 0.5939300000000002 0.5877100000000002 0.4953900000000002 H 0.5953000000000002 0.9960100000000007 0.0878400000000000 H 0.4131800000000003 0.0225200000000000 0.9417900000000005 H 0.0205600000000000 0.4366400000000003 0.9124400000000005 H 0.4401400000000001 0.4125200000000002 0.5251900000000002 H 0.0050200000000000 0.0895700000000000 0.5903000000000002 H 0.0939300000000000 0.0877100000000001 0.9953900000000004 H 0.0953000000000000 0.4960100000000002 0.5878400000000003 H 0.9131800000000004 0.0225200000000000 0.9417900000000005 H 0.5205599999999999 0.4366400000000002 0.9124400000000004 H 0.9401400000000004 0.4125200000000002 0.5251900000000002 H 0.5050200000000001 0.0895700000000000 0.5903000000000002 H 0.5939300000000003 0.0877100000000001 0.9953900000000004 H 0.5953000000000002 0.4960100000000002 0.5878400000000003 H 0.4131800000000002 0.5225200000000002 0.9417900000000004 H 0.0205600000000000 0.9366400000000007 0.9124400000000005 H 0.4401400000000001 0.9125200000000003 0.5251900000000002 H 0.0050200000000000 0.5895700000000002 0.5903000000000002 H 0.0939300000000000 0.5877100000000003 0.9953900000000004 H 0.0953000000000000 0.9960100000000007 0.5878400000000004 H 0.9131800000000002 0.5225200000000002 0.9417900000000004 H 0.5205599999999999 0.9366400000000005 0.9124400000000004 H 0.9401400000000004 0.9125200000000003 0.5251900000000002 H 0.5050200000000001 0.5895700000000002 0.5903000000000002 H 0.5939300000000003 0.5877100000000003 0.9953900000000004 H 0.5953000000000002 0.9960100000000007 0.5878400000000004 C 0.4747400000000002 0.4729700000000002 0.4751600000000002 C 0.9747400000000008 0.4729700000000004 0.4751600000000003 C 0.4747400000000003 0.9729700000000007 0.4751600000000003 C 0.9747400000000009 0.9729700000000009 0.4751600000000004 C 0.4747400000000003 0.4729700000000004 0.9751600000000007 C 0.9747400000000009 0.4729700000000005 0.9751600000000008 C 0.4747400000000004 0.9729700000000009 0.9751600000000008 C 0.9747400000000012 0.9729700000000010 0.9751600000000009 N 0.0454700000000000 0.0394900000000000 0.0399300000000000 N 0.5454700000000002 0.0394900000000000 0.0399300000000000 N 0.0454700000000000 0.5394900000000005 0.0399300000000000 N 0.5454700000000002 0.5394900000000005 0.0399300000000000 N 0.0454699999999999 0.0394900000000000 0.5399300000000000 N 0.5454700000000002 0.0394900000000000 0.5399300000000000 N 0.0454699999999999 0.5394900000000004 0.5399300000000000 N 0.5454700000000002 0.5394900000000003 0.5399300000000000 I 0.2306700000000000 0.4898900000000002 0.2484700000000001 I 0.2468300000000001 0.2321900000000001 0.4905000000000002 I 0.4915800000000001 0.2436300000000001 0.2292300000000001 I 0.7306700000000004 0.4898900000000002 0.2484700000000001 I 0.7468300000000003 0.2321900000000001 0.4905000000000002 I 0.9915800000000005 0.2436300000000002 0.2292300000000001 I 0.2306700000000001 0.9898900000000006 0.2484700000000001 I 0.2468300000000001 0.7321900000000003 0.4905000000000002 I 0.4915800000000001 0.7436300000000004 0.2292300000000001 I 0.7306700000000005 0.9898900000000006 0.2484700000000001 I 0.7468300000000003 0.7321900000000003 0.4905000000000002 I 0.9915800000000005 0.7436300000000005 0.2292300000000001 I 0.2306700000000000 0.4898900000000002 0.7484700000000003 I 0.2468300000000001 0.2321900000000002 0.9905000000000005 I 0.4915800000000001 0.2436300000000001 0.7292300000000003 I 0.7306700000000004 0.4898900000000002 0.7484700000000003 I 0.7468300000000004 0.2321900000000002 0.9905000000000005 I 0.9915800000000005 0.2436300000000002 0.7292300000000004 I 0.2306700000000001 0.9898900000000006 0.7484700000000005 I 0.2468300000000001 0.7321900000000006 0.9905000000000005 I 0.4915800000000001 0.7436300000000004 0.7292300000000003 I 0.7306700000000005 0.9898900000000006 0.7484700000000005 I 0.7468300000000004 0.7321900000000006 0.9905000000000005 I 0.9915800000000005 0.7436300000000005 0.7292300000000004 Pb 0.2446700000000002 0.2429400000000003 0.2435800000000002 Pb 0.7446700000000007 0.2429400000000002 0.2435800000000001 Pb 0.2446700000000001 0.7429400000000007 0.2435800000000001 Pb 0.7446700000000006 0.7429400000000006 0.2435800000000001 Pb 0.2446700000000001 0.2429400000000002 0.7435800000000001 Pb 0.7446700000000006 0.2429400000000002 0.7435800000000001 Pb 0.2446700000000001 0.7429400000000006 0.7435800000000001 Pb 0.7446700000000005 0.7429400000000005 0.7435800000000001 |
回复此楼» 猜你喜欢
上海工程技术大学【激光智能制造】课题组招收硕士
已经有6人回复
-
带资进组求博导收留
已经有11人回复
-
自荐读博
已经有5人回复
-
求个博导看看
已经有16人回复
-
上海工程技术大学张培磊教授团队招收博士生
已经有4人回复
-
求助院士们，这个如何合成呀
已经有4人回复
-
临港实验室与上科大联培博士招生1名
已经有9人回复
-
写了一篇“相变储能技术在冷库中应用”的论文，论文内容以实验为主，投什么期刊合适？
已经有6人回复
-
最近几年招的学生写论文不引自己组发的文章
已经有11人回复
-
中科院杭州医学所招收博士生一名（生物分析化学、药物递送）
已经有3人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- PWSCF 提示 problems computing cholesky
已经有13人回复
- pwscf的原子坐标ATOMIC_POSITIONS设置
已经有10人回复
- Problem - nscf - c_bands: eigenvalues not converged
已经有20人回复
- LDA+U遇到的一个奇怪的问题？？？
已经有14人回复
- 大家帮忙给诊断一下这个问题
已经有3人回复
2楼2015-05-11 14:11:00
3楼2015-05-12 00:37:21