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JiaYu: As far as I know, yes. If you would like to do GW for metalic
materials, you can try the YAMBO package. All best, Wei<br>
<br>
<div class="moz-cite-prefix">在 3/27/2016 5:18 PM, jiayu dai 写道:<br>
</div>
<blockquote
cite="mid:39ab2c48.4b92.153b75e66dd.Coremail.jydai203@163.com"
type="cite">
<div
style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial">
<div
style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial">
<div>Dear QE users and developers,</div>
<div><br>
</div>
<div>Thanks for your attention. As i was doing GW tests for
Bi2Te3 using GWW package (5.3.0 VERSION), there were some
problems shown: </div>
<div><br>
</div>
<div>Firstly, i found that GW is only applicable for insulator
or semiconductor, is it right?</div>
<div><br>
</div>
<div>Secondly, when i did pw4gww calculations, it always
stopped without any error information. The final information
in the output file of pw4gww.x is that:</div>
<div>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> Calculate FK matrix</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> f_conduction : 203.43s CPU
253.90s WALL ( 1 calls)</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> NUMW_PROD_ALL 100</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> ATT1 18099</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> ATT2 18099</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> ATT3 18099</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> ATT4 18099</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> ATT5 18099</span></p>
</div>
<div><span style="font-variant-ligatures: no-common-ligatures"><br>
</span></div>
<div><span style="font-variant-ligatures: no-common-ligatures"><br>
</span></div>
<div><span style="font-variant-ligatures: no-common-ligatures">Could
somebody tell me how it happen? I guess it should be the
problem of calculating polarization, but i can get the key
point in the code.</span></div>
<div><span style="font-variant-ligatures: no-common-ligatures"><br>
</span></div>
<div>All my input files are following:</div>
<div>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">&control</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> title=' cell '</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> calculation='scf'</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> restart_mode='from_scratch'</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> prefix = 'Bi2Te3' ,</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> pseudo_dir =
'/vol6/home/djy/djy/QE/WORKSHOP/Pseudo/' ,</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> outdir='./tmp'</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> /</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> &system</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> ibrav=14,</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> celldm(1)=8.399909958,
celldm(2)=1.0, celldm(3)=6.98136981</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> celldm(4)=0.0, celldm(5)=0.0,
celldm(6)=-0.5,</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> nat=15,</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> ntyp=2,</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> ecutwfc=80.0,</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> nbnd = 84</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> /</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> &electrons</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> diagonalization='david'</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> conv_thr = 1.0d-8</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> mixing_beta = 0.3</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> startingwfc='random'</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> /</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">ATOMIC_SPECIES</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> Bi 208.98 Bi.pz-hgh.UPF</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> Te 127.60 Te.pz-hgh.UPF</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">ATOMIC_POSITIONS {crystal}</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">Bi 0.333333333 0.666666667
0.064590769</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">Bi 0.000000000 0.000000000
0.397923586</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">Bi 0.666666667 0.333333333
0.731257731</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">Bi 0.333333333 0.666666667
0.268742269</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">Bi 0.000000000 0.000000000
0.602076414</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">Bi 0.666666667 0.333333333
0.935409230</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">Te 0.000000000 0.000000000
0.000000000</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">Te 0.666666667 0.333333333
0.333333083</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">Te 0.333333333 0.666666667
0.666666917</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">Te 0.000000000 0.000000000
0.214520104</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">Te 0.666666667 0.333333333
0.547854356</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">Te 0.333333333 0.666666667
0.881187085</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">Te 0.666666667 0.333333333
0.118812915</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">Te 0.333333333 0.666666667
0.452145644</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">Te 0.000000000 0.000000000
0.785479896</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">K_POINTS {automatic}</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">8 8 2 1 1 1</span></p>
</div>
<div><span style="font-variant-ligatures: no-common-ligatures"><br>
</span></div>
<div>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">calculation of head</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> &inputph</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> trans=.false.</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> l_head=.true.</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> tr2_ph=1.d-4,</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> prefix='Bi2Te3',</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> omega_gauss=20.0</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> n_gauss=97</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> grid_type=5</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> second_grid_i=1</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> second_grid_n=20</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> niter_ph=1</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> nsteps_lanczos=30</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> outdir='./tmp'</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> /</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">0.0 0.0 0.0</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"><br>
</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"><br>
</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">&control</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> title=' cell '</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> calculation='nscf'</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> restart_mode='from_scratch'</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> prefix = 'Bi2Te3' ,</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> pseudo_dir =
'/vol6/home/djy/djy/QE/WORKSHOP/Pseudo/' ,</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> outdir='./tmp'</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> /</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> &system</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> ibrav=14,</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> celldm(1)=8.399909958,
celldm(2)=1.0, celldm(3)=6.98136981</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> celldm(4)=0.0, celldm(5)=0.0,
celldm(6)=-0.5,</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> nat=15,</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> ntyp=2,</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> ecutwfc=80.0,</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> nbnd=84</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> /</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> &electrons</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> diagonalization='david'</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> conv_thr = 1.0d-8</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> mixing_beta = 0.3</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> startingwfc='random'</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> /</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">ATOMIC_SPECIES</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> Bi 208.98 Bi.pz-hgh.UPF</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> Te 127.60 Te.pz-hgh.UPF</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">ATOMIC_POSITIONS {crystal}</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">Bi 0.333333333 0.666666667
0.064590769</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">Bi 0.000000000 0.000000000
0.397923586</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">Bi 0.666666667 0.333333333
0.731257731</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">Bi 0.333333333 0.666666667
0.268742269</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">Bi 0.000000000 0.000000000
0.602076414</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">Bi 0.666666667 0.333333333
0.935409230</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">Te 0.000000000 0.000000000
0.000000000</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">Te 0.666666667 0.333333333
0.333333083</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">Te 0.333333333 0.666666667
0.666666917</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">Te 0.000000000 0.000000000
0.214520104</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">Te 0.666666667 0.333333333
0.547854356</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">Te 0.333333333 0.666666667
0.881187085</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">Te 0.666666667 0.333333333
0.118812915</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">Te 0.333333333 0.666666667
0.452145644</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;">
</p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">Te 0.000000000 0.000000000
0.785479896</span></p>
</div>
<div>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"><br>
</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"><br>
</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">&inputpw4gww</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> prefix='Bi2Te3'</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> num_nbndv(1)=42</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> num_nbnds=84</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> l_truncated_coulomb=.false.</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> numw_prod=100</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> pmat_cutoff=4d0</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> s_self_lanczos=1d-13</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> nsteps_lanczos_self=200</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"> outdir='./tmp'</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">\</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><br>
</p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><br>
</p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><br>
</p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;">&inputgww</p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">ggwin%prefix='Bi2Te3'</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">ggwin%n=97,</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">ggwin%n_fit=120,</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">ggwin%max_i=84,</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">ggwin%i_min=1</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">ggwin%i_max=84</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">ggwin%l_truncated_coulomb=.false.</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">ggwin%grid_time=3</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">ggwin%grid_freq=5</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">ggwin%second_grid_i=1</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">ggwin%second_grid_n=20</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">ggwin%omega=20</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">ggwin%omega_fit=20</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">ggwin%n_grid_fit=240</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">ggwin%tau=9.8</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">ggwin%n_set_pola=16</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures">/</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><br>
</p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"><br>
</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;">Best wishes and thanks again.</p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><br>
</p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;">Jiayu</p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"><br>
</span></p>
<p style="margin: 0px; font-size: 11px; line-height: normal;
font-family: Menlo;"><span style="font-variant-ligatures:
no-common-ligatures"><br>
</span></p>
</div>
<div style="position:relative;zoom:1">--<br>
<p style="font-family: 宋体, arial, Verdana, sans-serif;
line-height: 16px;">----------------------------------------------------------</p>
<p style="font-family: 宋体, arial, Verdana, sans-serif;
line-height: 16px;">Jiayu Dai</p>
<p style="font-family: 宋体, arial, Verdana, sans-serif;
line-height: 16px;">Department of Physics,</p>
<p style="font-family: 宋体, arial, Verdana, sans-serif;
line-height: 16px;">National University of Defense
Technology</p>
<p style="font-family: 宋体, arial, Verdana, sans-serif;
line-height: 16px;">Changsha, 410073, P. R. China</p>
<p style="font-family: 宋体, arial, Verdana, sans-serif;
line-height: 16px;">-----------------------------------------------------------</p>
<p style="font-family: 宋体, arial, Verdana, sans-serif;
line-height: 16px;">ampg.nudt.edu.cn</p>
<p style="font-family: 宋体, arial, Verdana, sans-serif;
line-height: 16px;"><a class="moz-txt-link-freetext" href="https://www.researchgate.net/profile/Jiayu_Dai">https://www.researchgate.net/profile/Jiayu_Dai</a></p>
<p style="font-family: 宋体, arial, Verdana, sans-serif;
line-height: 16px;"><a class="moz-txt-link-freetext" href="http://scholar.google.com.au/citations?user=aO8hwlgAAAAJ&hl=en">http://scholar.google.com.au/citations?user=aO8hwlgAAAAJ&hl=en</a></p>
</div>
</div>
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<p> </p>
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