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ldxdwn金虫 (小有名气)
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[求助]
自己设了一个.pw.in文件,但是运行的时候出现eletrons的错误 求指教 已有1人参与
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Error in routine read_namelists (19): reading namelist electrons %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine read_namelists (19): reading namelist electrons %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine read_namelists (19): reading namelist electrons %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine read_namelists (19): reading namelist electrons 以下是.put.in文件 &CONTROL title = gammaC2Srelax , calculation = 'vc-relax' , restart_mode = 'from_scratch' , wf_collect = .false. , pseudo_dir = 'D:/anzhuangchengxu/QuantumEs/upf_files/' , prefix = 'pwscf' , lkpoint_dir = .false. , nstep = 50 , tstress = .true. , tprnfor = .true. , / &SYSTEM ibrav = 0, celldm(1) = 1.889725989, nat = 28, ntyp = 3, ecutwfc = 25 , ecutrho = 200 , nosym = .false. , nosym_evc = .false. , noinv = .false. , no_t_rev = .false. , force_symmorphic = .false. , use_all_frac = .true. , nbnd = 20, tot_charge = 0.000000, input_dft = PBE , occupations = 'fixed' , one_atom_occupations = .false. , starting_spin_angle = .false. , degauss = 0 , smearing = 'gaussian' , nspin = 1 , noncolin = .false. , ecutfock = 44.833 , exx_fraction = 0.25 , exxdiv_treatment = 'gygi-baldereschi' , ecutvcut = 0 , screening_parameter = 0.106 , nqx1 = 3 , nqx2 = 1 , nqx3 = 2 , lda_plus_u = .false. , ecfixed = 0 , qcutz = 0 , q2sigma = 0.1 , assume_isolated = 'none' , london = .false. , / &ELECTRONS electron_maxstep = 100, scf_must_converge = .true. , conv_thr = 1.D-6 , adaptive_thr = .false. , startingpot = 'atomic' , startingwfc = 'atomic+random' , mixing_mode = 'plain' , mixing_beta = 0.7 , mixing_ndim = 8, diagonalization = 'david' , diago_thr_init = 1.D-2 , diago_full_acc = .false. , diago_david_ndim = 4, efield = 0 , efield_cart(1) = 0, efield_cart(2) = 0, efield_cart(3) = 0, tqr = .false. , ortho_para = 0 , / &IONS ion_dynamics = 'bfgs' , ion_positions = 'default' , phase_space = 'full' , pot_extrapolation = 'atomic' , wfc_extrapolation = 'none' , remove_rigid_rot = .false. , upscale = 100.D0 , bfgs_ndim = 1 , trust_radius_max = 0.8D0 , trust_radius_min = 1.D-3 , trust_radius_ini = 0.5D0 , w_1 = 0.01D0 , w_2 = 0.5D0 , / &CELL cell_dynamics = 'bfgs' , press = 0.D0 , press_conv_thr = 0.5D0 , cell_factor = 1.2D0 , cell_dofree = 'all' , / CELL_PARAMETERS angstrom 5.078000000 0.000000000 0.000000000 0.000000000 11.225000000 0.000000000 0.000000000 0.000000000 6.760000000 ATOMIC_SPECIES Ca 40.00000 Ca.pbe-nsp-van.UPF Si 28.00000 Si.pbe-n-van.UPF O 16.00000 O.pbe-mt.UPF ATOMIC_POSITIONS crystal O1 0.295400000 0.162000000 0.056700000 0 O2 0.795400000 0.338000000 -0.056700000 0 O3 -0.295400000 -0.162000000 0.556700000 O4 0.204600000 0.662000000 0.443300000 O5 -0.295400000 -0.162000000 -0.056700000 O6 0.204600000 0.662000000 0.056700000 O7 0.295400000 0.162000000 0.443300000 O8 0.795400000 0.338000000 0.556700000 O9 -0.250200000 0.092600000 0.250000000 O10 0.298100000 -0.039300000 0.250000000 O11 0.249800000 0.407400000 -0.250000000 O12 0.798100000 0.539300000 -0.250000000 O13 0.250200000 -0.092600000 0.750000000 O14 -0.298100000 0.039300000 0.750000000 O15 0.750200000 0.592600000 0.250000000 O16 0.201900000 0.460700000 0.250000000 Si1 0.428300000 0.095900000 0.250000000 Si2 0.928300000 0.404100000 -0.250000000 Si3 -0.428300000 -0.095900000 0.750000000 Si4 0.071700000 0.595900000 0.250000000 Ca1 0.000000000 0.000000000 0.000000000 Ca2 0.500000000 0.500000000 0.000000000 Ca3 0.000000000 0.000000000 0.500000000 Ca4 0.500000000 0.500000000 0.500000000 Ca5 -0.009600000 0.280900000 0.250000000 Ca6 0.490400000 0.219100000 -0.250000000 Ca7 0.009600000 -0.280900000 0.750000000 0 Ca8 0.509600000 0.780900000 0.250000000 K_POINTS automatic 3 1 2 1 1 1 初次接触此类软件，不甚感激啊！纠结了一下午了……求大神给指点一二啊 |
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ldxdwn
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2楼2014-04-30 04:21:15
mywai520
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ldxdwn: 金币+2, ★★★很有帮助 2014-04-30 16:27:12
franch: 金币+5, 谢谢回帖交流。。。 2014-05-12 21:47:46
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ldxdwn: 金币+2, ★★★很有帮助 2014-04-30 16:27:12
franch: 金币+5, 谢谢回帖交流。。。 2014-05-12 21:47:46
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错误应该是你的输入文件格式上，具体可以看下面的说明： http://muchong.com/bbs/viewthread.php?tid=2203630 http://qe-forge.org/pipermail/pw_forum/2008-November/085155.html |
3楼2014-04-30 06:21:57
ldxdwn
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4楼2014-04-30 16:26:12
