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修改K点后，计算nscf过程报错，求解答 已有1人参与
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按照教程，对K点进行了一定的修改，报错了。输入文件如下： &control calculation='nscf' prefix='Si', pseudo_dir = './', outdir='./' / &system ibrav=2, celldm(1) =10.262536, celldm(2) =1.0, celldm(3) =1.0, celldm(4) =0.0, celldm(5) =0.0, celldm(6) =0.0, nat= 8, ntyp= 1, ecutwfc = 25.0, ecutrho = 300, nbnd=60, occupations='tetrahedra' / &electrons conv_thr = 1.0e-8 mixing_beta = 0.7 / ATOMIC_SPECIES Si 28.8600 Si.pz-vbc.UPF ATOMIC_POSITIONS crystal Si 0.0000000000000000 0.0000000000000000 0.0000000000000000 Si 0.0000000000000000 0.5000000000000000 0.5000000000000000 Si 0.5000000000000000 0.0000000000000000 0.5000000000000000 Si 0.5000000000000000 0.5000000000000000 0.0000000000000000 Si 0.7499999999999999 0.2500000000000000 0.7499999999999999 Si 0.2500000000000000 0.2500000000000000 0.2500000000000000 Si 0.2500000000000000 0.7499999999999999 0.7499999999999999 Si 0.7499999999999999 0.7499999999999999 0.2500000000000000 K_POINTS 81 0.500000 0.000000 0.000000 1.00 0.500000 0.025000 0.025000 1.00 0.500000 0.050000 0.050000 1.00 0.500000 0.075000 0.075000 1.00 0.500000 0.100000 0.100000 1.00 0.500000 0.125000 0.125000 1.00 0.500000 0.150000 0.150000 1.00 0.500000 0.175000 0.175000 1.00 0.500000 0.200000 0.200000 1.00 0.500000 0.225000 0.225000 1.00 0.500000 0.250000 0.250000 1.00 0.500000 0.275000 0.275000 1.00 0.500000 0.300000 0.300000 1.00 0.500000 0.325000 0.325000 1.00 0.500000 0.350000 0.350000 1.00 0.500000 0.375000 0.375000 1.00 。。。。。。 输出文件如下： Program PWSCF v.5.1.2 starts on 19Jul2015 at 14:16:54 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 Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Si.save/ Message from routine setup: no reason to have ecutrho>4*ecutwfc Found symmetry operation: I + ( 0.0000 -0.5000 -0.5000) This is a supercell, fractional translations are disabled %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine tetrahedra (1): cannot remap grid on k-point list %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... 我输入的K点是通过教程中的程序得到的。希望大神能给予解答 |
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