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各位，我想算一下磁矩大小，输入文件是这样的： &control calculation = 'scf' restart_mode='from_scratch', verbosity='high', prefix='bifo', pseudo_dir='./', outdir='./' / &system ibrav=5, celldm(1)=10.31557, celldm(4)=0.49455, nat=10, ntyp=4, ecutwfc=40 !ecutrho=300 !occupations='fixed' !report=1, occupations='smearing', smearing='gaussian', degauss=0.01 !degauss=0.00 !nbnd=100 !Hubbard_U(2)=8, !Hubbard_U(3)=8, !nspin=1, !multiplicity=5, !noncolin=.true. !angle1(2)=90.0 !angle2(3)=0.0,90 !angle1(2)=90.0 !angle2(3)=180.0,270 starting_magnetization(2)=1 starting_magnetization(3)=-1 !nosym=.true lspinorb=.true / &electrons mixing_beta=0.1, !diagonalization='cg' !conv_thr=1e-4 / ATOMIC_SPECIES Bi 208.98 Bi.pbe-d-mt.UPF Fe 55.847 Fe.pbe-sp-hgh.UPF O 15.999 O.pbe-van_ak.UPF ATMOIC_POSITIONS Bi 0.00000 0.00000 0.00000 Bi 0.50000 0.50000 0.50000 Fe 0.2308 0.2308 0.2308 Fe 0.7308 0.7308 0.7308 O 0.5423 0.9428 0.3980 O 0.3980 0.5423 0.9428 O 0.9428 0.3980 0.5423 O 1.4428 1.0423 0.8980 O 1.0423 0.8980 1.1428 O 0.8980 1.4428 1.0423 K_POINTS{automatic} 6 6 6 0 0 0 但是运算时报错 Program PWSCF v.5.2.0 starts on 29Oct2016 at 8:48:52 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 Serial version Waiting for input... Reading input from standard input %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine card_atomic_species (1): cannot read atomic specie from: ATMOIC_POSITIONS %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... 不知是何原因呢，求大神解答万分感谢  |
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