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老师好为在进行优化的时候，利用铅取代秘INP文件如下，但是在计算的时候一直不收敛，而且每次循环计算的时候能量变动都十分的大？想请教以下如何解决？
&CONTROL
calculation = 'relax' ,
restart_mode = 'from_scratch' ,
outdir = './' ,
pseudo_dir = '/home/ubuntu/espresso/pseudo' ,
prefix = 'ads' ,
nstep = 299 ,
/
&SYSTEM
ibrav = 0,
nat = 112,
ntyp = 4,
ecutwfc = 40 ,
ecutrho = 400 ,
occupations = 'smearing' ,
degauss = 0.05D0 ,
smearing = 'gaussian' ,
input_dft = 'RPBE',
vdw_corr = 'DFT-D' ,
/
&ELECTRONS
electron_maxstep = 299,
mixing_beta = 0.2D0 ,
diagonalization = 'david' ,
/
&IONS
ion_dynamics = 'bfgs' ,
/
ATOMIC_SPECIES
Bi 208.98038 Bi.pbe-dn-kjpaw_psl.1.0.0.UPF
Br 79.904 Br.pbe-dn-kjpaw_psl.1.0.0.UPF
Cs 132.9054 Cs.pbe-spn-kjpaw_psl.1.0.0.UPF
Pb 207.2 Pb.pbe-dn-kjpaw_psl.1.0.0.UPF
CELL_PARAMETERS (angstrom)
16.4319992065 0.0000000000 0.0000000000
-8.2159996033 14.2305287478 0.0000000000
0.0000000000 0.0000000000 20.1396007538
ATOMIC_POSITIONS crystal
Cs 0.1666700000 0.3333300000 0.1670100000 0 0 0
Cs 0.3333300000 0.1666700000 0.3329900000 0 0 0
Cs 0.0000000000 0.0000000000 0.0000000000 0 0 0
Bi 0.1666700000 0.3333300000 0.4049000000 0 0 0
Bi 0.3333300000 0.1666700000 0.0951000000 0 0 0
Br 0.0843000000 0.1685900000 0.3317100000 0 0 0
Br 0.3314100000 0.4157000000 0.3317100000 0 0 0
Br 0.0843000000 0.4157000000 0.3317100000 0 0 0
Br 0.4157000000 0.3314100000 0.1682900000 0 0 0
Br 0.4157000000 0.0843000000 0.1682900000 0 0 0
Br 0.2500000000 0.2500000000 0.0000000000 0 0 0
Br 0.2500000000 0.0000000000 0.0000000000 0 0 0
Br 0.0000000000 0.2500000000 0.0000000000 0 0 0
Br 0.1685900000 0.0843000000 0.1682900000 0 0 0
Cs 0.6666708011 0.3333308125 0.1670179018
Cs 0.8333095214 0.1666597528 0.3330171714
Cs 0.5000000654 -0.0000000654 -0.0000037209
Bi 0.6669285730 0.3338474969 0.4051846881
Bi 0.8333070070 0.1666582026 0.0951091316
Br 0.5842089620 0.1684081472 0.3316142184
Br 0.8314107460 0.4156812169 0.3316785484
Br 0.5842809210 0.4156808229 0.3316785514
Br 0.9156938613 0.3313907157 0.1682873910
Br 0.9156934407 0.0843132426 0.1682882103
Br 0.7500116334 0.2499869694 0.0000160980
Br 0.7500112317 0.0000245239 0.0000160262
Br 0.4999763089 0.2499872835 0.0000161697
Br 0.6686231378 0.0843165296 0.1682825450
Cs 0.1666691875 0.8333291989 0.1670179018
Cs 0.3333402472 0.6666904786 0.3330171714
Cs -0.0000040199 0.5000040199 -0.0000075555
Bi 0.1661525031 0.8330714270 0.4051846881
Pb 0.3333417974 0.6666929930 0.0951091316
Br 0.0843187831 0.6685892540 0.3316785484
Br 0.3315918528 0.9157910380 0.3316142184
Br 0.0843191771 0.9157190790 0.3316785514
Br 0.4156834704 0.8313768622 0.1682825450
Br 0.4156867574 0.5843065593 0.1682882103
Br 0.2500130306 0.7499883666 0.0000160980
Br 0.2499990440 0.4999986818 0.0000025419
Br -0.0000031477 0.7499984708 0.0000120247
Br 0.1686092843 0.5843061387 0.1682873910
Cs 0.6666700215 0.8333299785 0.1670181208
Cs 0.8333302935 0.6666697065 0.3330777238
Cs 0.5000091340 0.5000044833 -0.0000077332
Bi 0.6669287126 0.8330712874 0.4051846922
Bi 0.8333300711 0.6666699289 0.0951093446
Br 0.5842808847 0.6685900803 0.3316781123
Br 0.8314099197 0.9157191153 0.3316781123
Br 0.5842090743 0.9157909257 0.3316136746
Br 0.9156889953 0.8313879892 0.1682823872
Br 0.9156890448 0.5843109552 0.1682832404
Br 0.7500014994 0.7499985006 0.0000115359
Br 0.7500015292 0.5000031477 0.0000120247
Br 0.4999754761 0.7499887683 0.0000160262
Br 0.6686120108 0.5843110047 0.1682823872
Cs 0.1666700255 0.3333299745 0.6669900210
Cs 0.3333313132 0.1666686868 0.8329843367
Cs -0.0000521608 -0.0001059565 0.5000392824
Bi 0.1666697887 0.3333302113 0.9048596636
Pb 0.3333264264 0.1666735736 0.5951197017
Br 0.0843172148 0.1686244281 0.8317192246
Br 0.3313755719 0.4156827852 0.8317192246
Br 0.0843169042 0.4156830958 0.8317195793
Br 0.4156697987 0.3313626741 0.6682858224
Br 0.4156909128 0.0843090872 0.6682953813
Br 0.2499910045 0.2500089955 0.4999877635
Br 0.2500292975 0.0000320808 0.5000016089
Br 0.0000189671 0.2500094441 0.4999876686
Br 0.1686373259 0.0843302013 0.6682858224
Cs 0.6667353892 0.3334611428 0.6669712138
Cs 0.8333282867 0.1666692739 0.8329855241
Cs 0.4999997711 0.0000002289 0.4999885864
Bi 0.6666991998 0.3333888064 0.9048234713
Bi 0.8333375944 0.1666735420 0.5951196123
Br 0.5843075796 0.1686035234 0.8317187075
Br 0.8313518904 0.4156605613 0.8317378746
Br 0.5843188646 0.4156615737 0.8317371110
Br 0.9156822532 0.3313616974 0.6682862723
Br 0.9156822768 0.0843299489 0.6682867916
Br 0.7500021703 0.2499709048 0.5000012212
Br 0.7500024428 0.0000309265 0.5000015852
Br 0.4999679192 0.2499707025 0.5000016089
Br 0.6686095335 0.0843097627 0.6682951840
Cs 0.1665388572 0.8332646108 0.6669712138
Cs 0.3333307261 0.6666717133 0.8329855241
Cs -0.0000529500 0.5000529500 0.5000389784
Bi 0.1666111936 0.8333008002 0.9048234713
Bi 0.3333264580 0.6666624056 0.5951196123
Br 0.0843394387 0.6686481096 0.8317378746
Br 0.3313964766 0.9156924204 0.8317187075
Br 0.0843384263 0.9156811354 0.8317371110
Br 0.4156902373 0.8313904665 0.6682951840
Br 0.4156700511 0.5843177232 0.6682867916
Br 0.2500290952 0.7499978297 0.5000012212
Br 0.2499905559 0.4999810329 0.4999876686
Br 0.0013280338 0.7506644759 0.4992171838
Br 0.1686383026 0.5843177468 0.6682862723
Cs 0.6666700000 0.8333300000 0.6670100000 0 0 0
Cs 0.8333300000 0.6666700000 0.8329900000 0 0 0
Cs 0.5000000000 0.5000000000 0.5000000000 0 0 0
Bi 0.6666700000 0.8333300000 0.9049000000 0 0 0
Pb 0.8333300000 0.6666700000 0.5951000000 0 0 0
Br 0.5843000000 0.6685900000 0.8317100000 0 0 0
Br 0.8314100000 0.9157000000 0.8317100000 0 0 0
Br 0.5843000000 0.9157000000 0.8317100000 0 0 0
Br 0.9157000000 0.8314100000 0.6682900000 0 0 0
Br 0.9157000000 0.5843000000 0.6682900000 0 0 0
Br 0.7500000000 0.7500000000 0.5000000000 0 0 0
Br 0.7500000000 0.5000000000 0.5000000000 0 0 0
Br 0.5000000000 0.7500000000 0.5000000000 0 0 0
Br 0.6685900000 0.5843000000 0.6682900000 0 0 0
K_POINTS automatic
4 4 3 0 0 0
感谢老师！
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发表于 Post on 2022-5-17 16:47:14
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