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pwscf error----end of file reading atomic positions 已有1人参与
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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 |
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