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做能带计算出现
Band Structure Calculation
CG style diagonalization
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 5 eigenvalues not converged
……
不知道是什么问题，拜托大佬帮我看看。
下面是我的输入文件
&CONTROL
calculation = 'bands', prefix='pwscf',
title= 'Y2O3', restart_mode = 'from_scratch',
pseudo_dir='./pp', nstep = 1,
outdir='./tmp',
tprnfor=.true., tstress=.true.,
etot_conv_thr = 1.0d-10, forc_conv_thr=1.0d-10,
wf_collect=.TRUE.,
/
&SYSTEM
ibrav= 0,
ecutwfc = 80, ecutrho =400,
nat=40, ntyp=2,
nbnd = 192
occupations = 'fixed'
force_symmorphic=.true. ,
/
&ELECTRONS
diagonalization = 'cg',
electron_maxstep = 250 ,
conv_thr = 1.0d-12,
mixing_beta = 0.1d0 ,
diago_full_acc = .TRUE.,
/
&IONS
/
&CELL
cell_dynamics = 'bfgs',
press_conv_thr=0.01
/
ATOMIC_SPECIES
Y 88.906 Y_ONCV_PBE-1.2.upf
O 15.999 O_ONCV_PBE-1.2.upf
CELL_PARAMETERS (angstrom)
9.221782465 -0.000001771 -0.000003067
-3.073925880 8.694380456 -0.000003071
O 0.2293163336 0.2718504795 0.7607087557
O 0.7607087552 0.2293163329 0.2718504789
O 0.7392912347 0.0111417183 0.4686075723
O 0.4574658533 0.4888582673 0.2281495087
O 0.0425341480 0.2706836590 0.0313924171
O 0.2718504786 0.7607087545 0.2293163330
O 0.4686075728 0.7392912353 0.0111417187
O 0.2281495089 0.4574658537 0.4888582671
O 0.0313924165 0.0425341477 0.2706836587
O 0.7706836664 0.7281495205 0.2392912443
O 0.9888582816 0.5313924277 0.2607087656
O 0.5111417332 0.7718504921 0.5425341469
O 0.7293163413 0.9686075832 0.9574658517
O 0.2392912448 0.7706836671 0.7281495211
O 0.2607087653 0.9888582817 0.5313924277
O 0.5425341467 0.5111417327 0.7718504913
O 0.9574658520 0.7293163410 0.9686075829
O 0.7281495214 0.2392912455 0.7706836670
O 0.5313924272 0.2607087647 0.9888582813
O 0.7718504911 0.5425341463 0.5111417329
O 0.9686075835 0.9574658523 0.7293163413
Y 0.7174295096 0.7499999977 0.4674294870
Y 0.7825704784 0.2499999818 0.0325705023
Y 0.4674294873 0.7174295098 0.7499999977
Y 0.0325705020 0.7825704781 0.2499999817
Y 0.7499999977 0.4674294870 0.7174295097
Y 0.2499999819 0.0325705023 0.7825704783
Y 0.2825704904 0.2500000023 0.5325704830
Y 0.2174294916 0.7499999882 0.9674295277
Y 0.5325704827 0.2825704902 0.2500000023
Y 0.9674295280 0.2174294919 0.7499999883
Y 0.2500000023 0.5325704830 0.2825704903
Y 0.7499999881 0.9674295277 0.2174294917
Y 0.5000000000 0.5000000000 0.0000000000
Y 0.0000000000 0.5000000000 0.5000000000
Y 0.5000000000 0.0000000000 0.5000000000
Y 0.0000000000 0.0000000000 0.0000000000
K_POINTS (crystal)
102
0.0000000000 0.0000000000 0.0000000000 1
0.0227272727 -0.0227272727 0.0227272727 1
0.0454545455 -0.0454545455 0.0454545455 1
0.0681818182 -0.0681818182 0.0681818182 1
0.0909090909 -0.0909090909 0.0909090909 1
0.1136363636 -0.1136363636 0.1136363636 1
0.1363636364 -0.1363636364 0.1363636364 1
0.1590909091 -0.1590909091 0.1590909091 1
0.1818181818 -0.1818181818 0.1818181818 1
0.2045454545 -0.2045454545 0.2045454545 1
0.2272727273 -0.2272727273 0.2272727273 1
0.2500000000 -0.2500000000 0.2500000000 1
0.2727272727 -0.2727272727 0.2727272727 1
0.2954545455 -0.2954545455 0.2954545455 1
0.3181818182 -0.3181818182 0.3181818182 1
0.3409090909 -0.3409090909 0.3409090909 1
0.3636363636 -0.3636363636 0.3636363636 1
0.3863636364 -0.3863636364 0.3863636364 1
0.4090909091 -0.4090909091 0.4090909091 1
0.4318181818 -0.4318181818 0.4318181818 1
0.4545454545 -0.4545454545 0.4545454545 1
0.4772727273 -0.4772727273 0.4772727273 1
0.5000000000 -0.5000000000 0.5000000000 1
0.4666666667 -0.4666666667 0.5000000000 1
0.4333333333 -0.4333333333 0.5000000000 1
0.4000000000 -0.4000000000 0.5000000000 1
0.3666666667 -0.3666666667 0.5000000000 1
0.3333333333 -0.3333333333 0.5000000000 1
0.3000000000 -0.3000000000 0.5000000000 1
0.2666666667 -0.2666666667 0.5000000000 1
0.2333333333 -0.2333333333 0.5000000000 1
0.2000000000 -0.2000000000 0.5000000000 1
0.1666666667 -0.1666666667 0.5000000000 1
0.1333333333 -0.1333333333 0.5000000000 1
0.1000000000 -0.1000000000 0.5000000000 1
0.0666666667 -0.0666666667 0.5000000000 1
0.0333333333 -0.0333333333 0.5000000000 1
0.0000000000 0.0000000000 0.5000000000 1
0.0000000000 0.0000000000 0.4666666667 1
0.0000000000 0.0000000000 0.4333333333 1
0.0000000000 0.0000000000 0.4000000000 1
0.0000000000 0.0000000000 0.3666666667 1
0.0000000000 0.0000000000 0.3333333333 1
0.0000000000 0.0000000000 0.3000000000 1
0.0000000000 0.0000000000 0.2666666667 1
0.0000000000 0.0000000000 0.2333333333 1
0.0000000000 0.0000000000 0.2000000000 1
0.0000000000 0.0000000000 0.1666666667 1
0.0000000000 0.0000000000 0.1333333333 1
0.0000000000 0.0000000000 0.1000000000 1
0.0000000000 0.0000000000 0.0666666667 1
0.0000000000 0.0000000000 0.0333333333 1
0.0000000000 0.0000000000 0.0000000000 1
0.0131578947 0.0131578947 0.0131578947 1
0.0263157895 0.0263157895 0.0263157895 1
0.0394736842 0.0394736842 0.0394736842 1
0.0526315789 0.0526315789 0.0526315789 1
0.0657894737 0.0657894737 0.0657894737 1
0.0789473684 0.0789473684 0.0789473684 1
0.0921052632 0.0921052632 0.0921052632 1
0.1052631579 0.1052631579 0.1052631579 1
0.1184210526 0.1184210526 0.1184210526 1
0.1315789474 0.1315789474 0.1315789474 1
0.1447368421 0.1447368421 0.1447368421 1
0.1578947368 0.1578947368 0.1578947368 1
0.1710526316 0.1710526316 0.1710526316 1
0.1842105263 0.1842105263 0.1842105263 1
0.1973684211 0.1973684211 0.1973684211 1
0.2105263158 0.2105263158 0.2105263158 1
0.2236842105 0.2236842105 0.2236842105 1
0.2368421053 0.2368421053 0.2368421053 1
0.2500000000 0.2500000000 0.2500000000 1
0.2631578947 0.2105263158 0.2631578947 1
0.2763157895 0.1710526316 0.2763157895 1
0.2894736842 0.1315789474 0.2894736842 1
0.3026315789 0.0921052632 0.3026315789 1
0.3157894737 0.0526315789 0.3157894737 1
0.3289473684 0.0131578947 0.3289473684 1
0.3421052632 -0.0263157895 0.3421052632 1
0.3552631579 -0.0657894737 0.3552631579 1
0.3684210526 -0.1052631579 0.3684210526 1
0.3815789474 -0.1447368421 0.3815789474 1
0.3947368421 -0.1842105263 0.3947368421 1
0.4078947368 -0.2236842105 0.4078947368 1
0.4210526316 -0.2631578947 0.4210526316 1
0.4342105263 -0.3026315789 0.4342105263 1
0.4473684211 -0.3421052632 0.4473684211 1
0.4605263158 -0.3815789474 0.4605263158 1
0.4736842105 -0.4210526316 0.4736842105 1
0.4868421053 -0.4605263158 0.4868421053 1
0.5000000000 -0.5000000000 0.5000000000 1
0.2500000000 0.2500000000 0.2500000000 1
0.2250000000 0.2250000000 0.2750000000 1
0.2000000000 0.2000000000 0.3000000000 1
0.1750000000 0.1750000000 0.3250000000 1
0.1500000000 0.1500000000 0.3500000000 1
0.1250000000 0.1250000000 0.3750000000 1
0.1000000000 0.1000000000 0.4000000000 1
0.0750000000 0.0750000000 0.4250000000 1
0.0500000000 0.0500000000 0.4500000000 1
0.0250000000 0.0250000000 0.4750000000 1
0.0000000000 0.0000000000 0.5000000000 1
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发表于 Post on 2024-1-29 09:13:41
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