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849621108新蟲(chóng) (小有名氣)
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[求助]
QE-ralex計(jì)算耗時(shí)過(guò)高求助
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各位老師好，本人用QE對(duì)Fe（110）表面吸附膽堿分子（共57個(gè)原子）進(jìn)行優(yōu)化耗時(shí)過(guò)高已算18小時(shí)（36核機(jī)子，指定24核進(jìn)行計(jì)算）先前已搭建2層Fe（110）進(jìn)行優(yōu)化計(jì)算，5小時(shí)就能算完，結(jié)果收斂。不明白為什么加了幾個(gè)分子就算的這么費(fèi)勁了，還請(qǐng)大家?guī)兔Ψ治鲋赋鰡?wèn)題 1. 輸入文件是否需要修改，萌新一枚還需要多多學(xué)習(xí) 2. 關(guān)于K點(diǎn)的設(shè)置一直不明白該如何設(shè)置，本人只想優(yōu)化后進(jìn)行自洽計(jì)算，得到分子和表面的結(jié)合能 3. 看結(jié)果已經(jīng)得到 ！total energy = ，為何又進(jìn)行了幾次計(jì)算，一直沒(méi)結(jié)束 輸入文件如下： &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樓2021-09-12 21:35:28
讀不下去就run
新蟲(chóng) (初入文壇)
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- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
3樓2024-04-24 23:00:46
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