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[求助]
模仿他人求结构nscf时出错，求解答
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在论坛中看到其他朋友的输入文件想进行模仿，出现问题。我的输入文件为: &control calculation='nscf' prefix='C', pseudo_dir = './', outdir='./' / &system ibrav=14, celldm(1) =9.498009, celldm(2) =1.0, celldm(3) =1.9383, celldm(4) =0.0, celldm(5) =0.0, celldm(6) =-0.5, nat= 18, ntyp= 1, ecutwfc = 25.0, ecutrho = 300, nbnd=8, occupations='tetrahedra' / &electrons conv_thr = 1.0e-8 mixing_beta = 0.7 / ATOMIC_SPECIES C 12.0 C.pz-rrkjus.UPF ATOMIC_POSITIONS C 0.0000000000000000 0.0000000000000000 0.2499999999999999 C 0.1111111111111111 0.2222222222222220 0.2500000000000000 C 0.3333333333333333 0.0000000000000000 0.2500000000000000 C 0.4444444444444444 0.2222222222222220 0.2500000000000000 C 0.6666666666666666 0.0000000000000000 0.2500000000000000 C 0.7777777777777778 0.2222222222222221 0.2500000000000000 C 0.0000000000000000 0.3333333333333333 0.2500000000000000 C 0.1111111111111111 0.5555555555555554 0.2500000000000000 C 0.3333333333333333 0.3333333333333333 0.2500000000000000 C 0.4444444444444444 0.5555555555555555 0.2500000000000000 C 0.6666666666666666 0.3333333333333333 0.2500000000000000 C 0.7777777777777778 0.5555555555555555 0.2499999999999999 C 0.0000000000000000 0.6666666666666666 0.2500000000000000 C 0.1111111111111111 0.8888888888888887 0.2500000000000000 C 0.3333333333333333 0.6666666666666666 0.2500000000000000 C 0.4444444444444444 0.8888888888888887 0.2499999999999999 C 0.6666666666666666 0.6666666666666666 0.2499999999999999 C 0.7777777777777778 0.8888888888888887 0.2499999999999999 K_POINTS {automatic} 12 12 12 0 0 0 命令终端显示stop1，同时输出文件为: Program PWSCF v.5.1.2 starts on 9Jul2015 at 19:28: 7 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 Message from routine read_cards : DEPRECATED: no units specified in ATOMIC_POSITIONS card Message from routine read_cards : ATOMIC_POSITIONS: units set to alat 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: ./C.save/ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine pw_readfile (1): error opening xml data file %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... 求解答，感激不尽... |
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2楼2015-07-09 19:42:13
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