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【求助】運行出錯! 已有4人參與
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下面是我要計算的代碼,用pwgui打開時提示有句法錯誤,請高手指點,謝謝! &CONTROL title = BT surface , calculation = 'relax' , restart_mode = 'from_scratch' , outdir = '/tmp/Pwscf/' , pseudo_dir = '/home/UST/模板/espresso-4.1.1/pseudo/' , prefix = 'BTC' , etot_conv_thr = 3.68D-8 , forc_conv_thr = 3.68D-4 , nstep = 2000 , tstress = .true. , tprnfor = .true. , tefield = .true. , dipfield = .true. , / &SYSTEM ibrav = 14, celldm(1) = 7.543, celldm(2) = 1, celldm(3) = 5.0533, celldm(4) = 0, celldm(5) = 0, celldm(6) = 0, nat = 12, ntyp = 3, ecutwfc = 14 , ecutrho = 56 , occupations = 'smearing' , degauss = 0.1 , edir = 3 , emaxpos = 0.45 , eopreg = 0.1 , eamp = 0 , / &ELECTRONS electron_maxstep = 2000, conv_thr = 5.0D-7 , mixing_beta = 0.5 , diagonalization = 'david' , / &IONS ion_dynamics = 'bfgs' , pot_extrapolation = 'second_order' , wfc_extrapolation = 'second_order' , trust_radius_min = 5.0D-4 , / ATOMIC_SPECIES Ba 137.32700 Ba.pbe-nsp-van.UPF Ti 47.86700 Ti.pbe-sp-van_ak.UPF O 15.99900 O.pbe-van_gipaw.UPF ATOMIC_POSITIONS angstrom Ti1 1.995923350 1.995923350 2.173331164 0 0 0 Ti2 1.995923350 1.995923350 6.183322831 1 1 1 O3 1.995923350 1.995923350 0.000000000 0 0 0 O4 1.995923350 1.995923350 4.035811825 0 0 0 O5 1.995923350 1.995923350 8.114590008 1 1 1 Ba6 0.000000000 0.000000000 -0.100859995 0 0 0 Ba7 0.000000000 0.000000000 4.136671820 0 0 0 Ba8 0.000000000 0.000000000 8.062344531 1 1 1 O9 0.000000000 1.995923350 2.058350771 0 0 0 O10 0.000000000 1.995923350 6.157704392 1 1 1 O11 1.995923350 0.000000000 2.058350771 0 0 0 O12 1.995923350 0.000000000 6.157704392 1 1 1 K_POINTS automatic 6 6 1 1 1 1 |
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