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QE-ralex计算耗时过高求助
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各位老师好，本人用QE对Fe（110）表面吸附胆碱分子（共57个原子）进行优化耗时过高已算18小时（36核机子，指定24核进行计算）先前已搭建2层Fe（110）进行优化计算，5小时就能算完，结果收敛。不明白为什么加了几个分子就算的这么费劲了，还请大家帮忙分析指出问题 1. 输入文件是否需要修改，萌新一枚还需要多多学习 2. 关于K点的设置一直不明白该如何设置，本人只想优化后进行自洽计算，得到分子和表面的结合能 3. 看结果已经得到 ！total energy = ，为何又进行了几次计算，一直没结束 输入文件如下： &CONTROL calculation = "relax" forc_conv_thr = 1.00000e-03 max_seconds = 1.72800e+05 nstep = 100 outdir = "./out/" prefix = "Fe" pseudo_dir = "./pseudo/" / &SYSTEM a = 8.54435e+00 b = 1.20835e+01 c = 2.20139e+01 degauss = 1.00000e-02 ecutrho = 7.20000e+02 ecutwfc = 7.10000e+01 ibrav = 8 nat = 57 nbnd = 560 nspin = 2 ntyp = 5 occupations = "smearing" smearing = "gaussian" starting_magnetization(1) = 2.00000e-01 / &ELECTRONS conv_thr = 1.00000e-06 electron_maxstep = 200 mixing_beta = 4.00000e-01 startingpot = "atomic" startingwfc = "atomic+random" / &IONS ion_dynamics = "bfgs" / &CELL / K_POINTS {gamma} ATOMIC_SPECIES Fe 55.84500 Fe.pbe-spn-rrkjus_psl.1.0.0.UPF C 12.01070 C.pbe-n-rrkjus_psl.1.0.0.UPF O 15.99940 O.pbe-n-rrkjus_psl.1.0.0.UPF H 1.00794 H.pbe-rrkjus_psl.1.0.0.UPF N 14.00674 N.pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS {angstrom} Fe 1.424026 0.000000 3.199978 Fe 0.000000 2.013858 3.199969 Fe 0.000000 0.000000 1.281726 0 0 0 Fe 1.424058 2.013922 1.281726 0 0 0 Fe 1.424028 4.027940 3.199913 Fe 0.000000 6.041766 3.199919 Fe 0.000000 4.027844 1.281726 0 0 0 Fe 1.424058 6.041766 1.281726 0 0 0 Fe 1.424028 8.055592 3.199913 Fe 0.000000 10.069675 3.199969 Fe 0.000000 8.055688 1.281726 0 0 0 Fe 1.424058 10.069611 1.281726 0 0 0 Fe 4.272174 0.000000 3.199966 Fe 2.848090 2.013858 3.199947 Fe 2.848116 0.000000 1.281726 0 0 0 Fe 4.272174 2.013922 1.281726 0 0 0 Fe 4.272174 4.027940 3.199908 Fe 2.848090 6.041766 3.199903 Fe 2.848116 4.027844 1.281726 0 0 0 Fe 4.272174 6.041766 1.281726 0 0 0 Fe 4.272174 8.055592 3.199908 Fe 2.848090 10.069675 3.199947 Fe 2.848116 8.055688 1.281726 0 0 0 Fe 4.272174 10.069611 1.281726 0 0 0 Fe 7.120322 0.000000 3.199978 Fe 5.696258 2.013858 3.199947 Fe 5.696232 0.000000 1.281726 0 0 0 Fe 7.120290 2.013922 1.281726 0 0 0 Fe 7.120320 4.027940 3.199913 Fe 5.696258 6.041766 3.199903 Fe 5.696232 4.027844 1.281726 0 0 0 Fe 7.120290 6.041766 1.281726 0 0 0 Fe 7.120320 8.055592 3.199913 Fe 5.696258 10.069675 3.199947 Fe 5.696232 8.055688 1.281726 0 0 0 Fe 7.120290 10.069611 1.281726 0 0 0 N 5.207106 6.379566 9.490652 C 4.458808 5.274458 8.788986 H 4.466925 5.504868 7.722789 H 5.027292 4.356460 8.939624 C 5.344448 6.105289 10.970915 H 5.871006 6.956905 11.405325 H 4.352568 6.009537 11.406872 H 5.934319 5.200383 11.106221 C 4.542290 7.719280 9.299953 H 3.583093 7.721465 9.812374 H 5.197316 8.476850 9.734927 H 4.399315 7.890241 8.233444 C 6.592575 6.454392 8.891952 H 6.498674 6.693765 7.833590 H 7.072934 5.487661 9.021847 H 7.378590 7.242216 9.160463 C 3.015406 5.040035 9.222742 H 2.962920 4.724101 10.270916 H 2.410084 5.946501 9.101761 O 2.572384 4.009714 8.353457 H 1.673974 3.758595 8.592521 |
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2楼2021-09-12 21:35:28
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