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future_wl木虫 (著名写手)
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[求助]
Error in routine read_namelists (1): reading namelist ions 求助
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用pw.x运行.in文件老是出现错误： Program PWSCF v.5.1.2 starts on 29May2015 at 16:47:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 1 processors Waiting for input... Reading input from standard input %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine read_namelists (1): reading namelist ions %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... In: PMI_Abort(1, application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0) Killed ags.in文件内容如下： &CONTROL calculation='relax', restart_mode='from_scratch', nstep=100, prefix='AgGaS2', pseudo_dir='~/qe/upf_files', outdir='./tmp' tstress=.true. tprnfor=.true. etot_conv_thr=1.0D-4 forc_conv_thr=1.0D-3 / &SYSTEM ibrav=7, celldm(1)=2.955, celldm(3)=1.863, nat=16, ntyp=3, ecutwfc=45, / &IONS ion_dynamics= 'bfgs', pot_extrapolation='second_order', wfc_extrapolation='second_order', 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 , / &ELECTRONS conv_thr=1.0D-7 mixing_beta=0.7D0 / ATOMIC_SPECIES Ag 108 Ag.pz-dn-kjpaw_psl.0.1.UPF Ga 70 Ga.pz-dn-kjpaw_psl.0.2.UPF S 32 S.pz-n-kjpaw_psl.0.1.UPF ATOMIC_POSITIONS {crystal} Ag 0.000000000 0.000000000 0.000000000 Ag 0.500000000 0.000000000 0.750000000 Ag 0.500000000 0.500000000 0.500000000 Ag 0.000000000 0.500000000 0.250000000 Ga 0.000000000 0.000000000 0.500000000 Ga 0.500000000 0.000000000 0.250000000 Ga 0.500000000 0.500000000 0.000000000 Ga 0.000000000 0.500000000 0.750000000 S 0.282200009 0.250000000 0.125000000 S 0.717800021 0.750000000 0.125000000 S 0.250000000 0.717800021 0.875000000 S 0.750000000 0.282200009 0.875000000 S 0.217799991 0.250000000 0.625000000 S 0.782199979 0.750000000 0.625000000 S 0.750000000 0.217799991 0.375000000 S 0.250000000 0.782199979 0.375000000 K_POINTS {automatic} 7 7 5 0 0 0 是&IONS 那一段写法有问题吗？我用的是PAW的LDA 刚学QE，多谢各位指导！ |
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ions里写了这么多参数，先减少设置的用默认的试试看？可能体系不一样吧，我一般只写bfgs和压强，其他都用默认的，你要不先用默认试试看呢？ions里设置的太多了是会出错，QE很敏感的。 发自小木虫IOS客户端 |
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