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标题: 求助：bands计算出现c_bands:3 eigenvalues not converged等怎么解决 [打印本页]

作者
Author: bushiyueliang 时间: 2024-1-29 09:13
标题: 求助：bands计算出现c_bands:3 eigenvalues not converged等怎么解决
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

作者
Author: bushiyueliang 时间: 2024-1-30 08:53
大佬看看这里~

作者
Author: SAITAMA528 时间: 2024-2-27 10:12
解决了吗老哥，我也遇到这个问题

作者
Author: bushiyueliang 时间: 2024-3-7 14:34

SAITAMA528 发表于 2024-2-27 10:12
解决了吗老哥，我也遇到这个问题

没有解决，认为最后一步不出现就是正确的接着算了，但是后面可能是体系太大，也没跑完，也没有处理画图，可能帮不到你

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