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849621108

新虫 (小有名气)

应助: 0 (幼儿园)
金币: 61.3
帖子: 54
在线: 13.6小时
虫号: 20040267
注册: 2019-12-06
性别: MM
专业: 电化学

[求助] QE-ralex计算耗时过高求助

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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