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B.C.Wang

金虫 (小有名气)

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虫号: 806086
注册: 2009-07-09
性别: GG
专业: 凝聚态物性 II ：电子结构

[交流] 【求助】运行出错！已有4人参与

下面是我要计算的代码，用pwgui打开时提示有句法错误，请高手指点，谢谢！
&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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