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Error in routine read_namelists (1): reading namelist ions ÇóÖú
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ÓÃpw.xÔËÐÐ.inÎļþÀÏÊdzöÏÖ´íÎó£º 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.inÎļþÄÚÈÝÈçÏ£º &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 ÊÇ&IONS ÄÇÒ»¶Îд·¨ÓÐÎÊÌâÂð£¿ÎÒÓõÄÊÇPAWµÄLDA ¸ÕѧQE£¬¶àл¸÷λָµ¼£¡ |
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