| 查看: 1416 | 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
售SCI文章，我:8O5.5.1.O.54,科目齐全,可+急
已经有3人回复
-
售一区SCI文章T0P，我:8O.551.O54,科目全,可十急
已经有3人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.54,科目齐全,可+急
已经有5人回复
-
售一区SCI文章T0P，我:8O.551.O54,科目全,可十急
已经有4人回复
-
售SCI一区文章，我:8.O.55.1.O.54,科目齐全,可伽急
已经有5人回复
-
售SCI一区T0P文章，我:8.O.55.1.O54,科目全,可伽急
已经有6人回复
-
售SCI一区文章，我:8.O.551.O.5.4,科目全,可伽急
已经有3人回复
-
售SCI一区T0P文章，我:8.O.55.1.O54,科目全,可伽急
已经有3人回复
-
售SCI一区文章，我:8.O.551.O.5.4,科目全,可伽急
已经有3人回复
-
售SCI一区文章，我:8.O.55.1.O.54,科目齐全,可伽急
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
