<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=gb2312">
<style type="text/css" style="display:none;"><!-- P {margin-top:0;margin-bottom:0;} --></style>
</head>
<body dir="ltr">
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Arial,Helvetica,sans-serif;" dir="ltr">
<p>Dear All,</p>
<p><br>
</p>
<p>Now, I want to use HSE functional to calculate the band structure of monolayer arsenic, but the band gap is much smaller than previous report (2eV). </p>
<p><br>
</p>
<p>I have try to change some parameters. But the results are not good.</p>
<p><br>
</p>
<p>EXX= 0.25, <span>ecutwfc=30, gap=1.15eV,</span></p>
<p><span>EXX=0.35,<span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"> </span><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">ecutwfc=30,
gap=0.89eV,</span></span></p>
<p><span><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">EXX=0.15,</span><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"> </span><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">ecutwfc=30,
gap=1.40eV,</span><br>
</span></span></p>
<p><span><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">EXX=0.10,</span><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"> </span><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">ecutwfc=30,
gap=1.56eV,</span><br>
</span></span></span></p>
<p><span><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">EXX=0.05,</span><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"> </span><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">ecutwfc=30,
gap=1.63eV,</span><br>
</span></span></span></span></p>
<p><span><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">EXX=0.25,</span><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"> </span><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">ecutwfc=60,
gap=1.15eV,</span><br>
</span></span></span></span></span></p>
<p><span><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><br>
</span></span></span></span></span></span></p>
<p><span><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><br>
</span></span></span></span></span></span></p>
<p><span><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">The
psudo-potential is norm-conserving:</span></span></span></span></span></span></p>
<p><span><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span><span> As
74.921600d0 As.pbe-mt_fhi.UPF </span></span><br>
</span></span></span></span></span></span></p>
<p><span><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span><span><br>
</span></span></span></span></span></span></span></span></p>
<p>And the input file as follow:</p>
<p><br>
</p>
<p><br>
</p>
<p></p>
<div>&CONTROL</div>
<div> calculation='scf' ,</div>
<div></div>
<div> verbosity='low',</div>
<div> etot_conv_thr = 1.0D-5 ,</div>
<div> forc_conv_thr = 1.0D-4 ,</div>
<div> nstep = 200 ,</div>
<div> tstress = .false. ,</div>
<div> tprnfor = .false. ,</div>
<div> max_seconds = 320000 ,</div>
<div> wf_collect = .true. ,</div>
<div>/</div>
<div><br>
</div>
<div>&SYSTEM</div>
<div> ibrav=0,</div>
<div> celldm(1)=27.2266448794d0,</div>
<div> nat=32,</div>
<div> ntyp=1,</div>
<div> ecutwfc=30,</div>
<div> input_dft='hse',</div>
<div> occupations='smearing',</div>
<div> smearing = 'gaussian' ,</div>
<div> degauss = 0.02 ,</div>
<div> nosym = .true. ,</div>
<div> vdw_corr = 'DFT-D' ,</div>
<div> nqx1 = 1,</div>
<div> nqx2 = 1 ,</div>
<div> nqx3 = 1 ,</div>
<div> exx_fraction = 0.05,</div>
<div>/</div>
<div><br>
</div>
<div>&ELECTRONS</div>
<div> conv_thr=1d-06,</div>
<div> mixing_beta=0.3d0,</div>
<div> electron_maxstep = 1000 ,</div>
<div>/</div>
<div>&IONS</div>
<div> ion_dynamics = 'bfgs',</div>
<div> bfgs_ndim = 3 ,</div>
<div>/</div>
<div>ATOMIC_SPECIES</div>
<div> As 74.921600d0 As.pbe-mt_fhi.UPF</div>
<div><br>
</div>
<div>ATOMIC_POSITIONS {crystal}</div>
<div>As 0.083333304 0.041666531 0.465177578</div>
<div>As 0.166666686 0.208333294 0.534822422</div>
<div>As 0.083333418 0.291666706 0.465177578</div>
<div>As 0.166666800 0.458333469 0.534822384</div>
<div>As 0.333333200 0.041666531 0.465177578</div>
<div>As 0.416666582 0.208333294 0.534822422</div>
<div>As 0.333333366 0.291666706 0.465177578</div>
<div>As 0.416666748 0.458333469 0.534822384</div>
<div>As 0.083333304 0.541666531 0.465177578</div>
<div>As 0.166666686 0.708333294 0.534822422</div>
<div>As 0.083333418 0.791666706 0.465177578</div>
<div>As 0.166666800 0.958333469 0.534822384</div>
<div>As 0.333333200 0.541666531 0.465177578</div>
<div>As 0.416666582 0.708333294 0.534822422</div>
<div>As 0.333333366 0.791666706 0.465177578</div>
<div>As 0.416666748 0.958333469 0.534822384</div>
<div>As 0.583333304 0.041666531 0.465177578</div>
<div>As 0.666666686 0.208333294 0.534822422</div>
<div>As 0.583333418 0.291666706 0.465177578</div>
<div>As 0.666666800 0.458333469 0.534822384</div>
<div>As 0.833333200 0.041666531 0.465177578</div>
<div>As 0.916666582 0.208333294 0.534822422</div>
<div>As 0.833333366 0.291666706 0.465177578</div>
<div>As 0.916666748 0.458333469 0.534822384</div>
<div>As 0.583333304 0.541666531 0.465177578</div>
<div>As 0.666666686 0.708333294 0.534822422</div>
<div>As 0.583333418 0.791666706 0.465177578</div>
<div>As 0.666666800 0.958333469 0.534822384</div>
<div>As 0.833333200 0.541666531 0.465177578</div>
<div>As 0.916666582 0.708333294 0.534822422</div>
<div>As 0.833333366 0.791666706 0.465177578</div>
<div>As 0.916666748 0.958333469 0.534822384</div>
<div><br>
</div>
<div>K_POINTS</div>
<div>84</div>
<div>0.0000000 0.0000000 0.0000000 0.03125</div>
<div>0.0000000 0.1443377 0.0000000 0.06250</div>
<div>0.0000000 0.2886754 0.0000000<span class="Apple-tab-span" style="white-space:pre">
</span>0.06250</div>
<div>0.0000000 0.4330131 0.0000000<span class="Apple-tab-span" style="white-space:pre">
</span>0.06250</div>
<div>0.0000000 -0.5773508 0.0000000<span class="Apple-tab-span" style="white-space:pre">
</span>0.03125</div>
<div>0.1250000 0.0721689 0.0000000<span class="Apple-tab-span" style="white-space:pre">
</span>0.0625</div>
<div>0.1250000 0.2165066 0.0000000<span class="Apple-tab-span" style="white-space:pre">
</span>0.0625</div>
<div>0.1250000 0.3608443 0.0000000<span class="Apple-tab-span" style="white-space:pre">
</span>0.0625</div>
<div>0.1250000 0.5051820 0.0000000<span class="Apple-tab-span" style="white-space:pre">
</span>0.0625</div>
<div>0.1250000 -0.5051820 0.0000000<span class="Apple-tab-span" style="white-space:pre">
</span>0.0625</div>
<div>0.1250000 -0.3608443 0.0000000<span class="Apple-tab-span" style="white-space:pre">
</span>0.0625</div>
<div>0.1250000 -0.2165066 0.0000000<span class="Apple-tab-span" style="white-space:pre">
</span>0.0625</div>
<div>0.1250000 -0.0721689 0.0000000<span class="Apple-tab-span" style="white-space:pre">
</span>0.0625</div>
<div>0.2500000 0.1443377 0.0000000<span class="Apple-tab-span" style="white-space:pre">
</span>0.0625</div>
<div>0.2500000 0.2886754 0.0000000<span class="Apple-tab-span" style="white-space:pre">
</span>0.0625</div>
<div>0.2500000 0.4330131 0.0000000<span class="Apple-tab-span" style="white-space:pre">
</span>0.0625</div>
<div>0.2500000 0.5773508 0.0000000<span class="Apple-tab-span" style="white-space:pre">
</span>0.0625</div>
<div>0.2500000 -0.4330131 0.0000000<span class="Apple-tab-span" style="white-space:pre">
</span>0.0625</div>
<div>0.2500000 -0.2886754 0.0000000<span class="Apple-tab-span" style="white-space:pre">
</span>0.0625</div>
<div>0.2500000 -0.1443377 0.0000000<span class="Apple-tab-span" style="white-space:pre">
</span>0.0625</div>
<div>0.2500000 0.0000000 0.0000000<span class="Apple-tab-span" style="white-space:pre">
</span>0.0625</div>
<div>0.3750000 0.2165066 0.0000000<span class="Apple-tab-span" style="white-space:pre">
</span>0.0625</div>
<div>0.3750000 0.3608443 0.0000000<span class="Apple-tab-span" style="white-space:pre">
</span>0.0625</div>
<div>0.3750000 0.5051820 0.0000000 0.0625</div>
<div>0.3750000 0.6495197 0.0000000 0.0625</div>
<div>0.3750000 -0.3608443 0.0000000 0.0625</div>
<div>0.3750000 -0.2165066 0.0000000 0.0625</div>
<div>0.3750000 -0.0721689 0.0000000 0.0625</div>
<div>0.3750000 0.0721689 0.0000000 0.0625</div>
<div>-0.500000 -0.2886754 0.0000000 0.03125</div>
<div>-0.500000 -0.1443377 0.0000000 0.0625</div>
<div>-0.500000 0.0000000 0.0000000 0.0625</div>
<div>-0.500000 0.1443377 0.0000000 0.0625</div>
<div>-0.500000 -0.8660262 0.0000000 0.03125</div>
<div> 0.0000000000 0.0000000000 0.0000000000 0</div>
<div> 0.0277777778 0.0000000000 0.0000000000 0</div>
<div> 0.0555555556 0.0000000000 0.0000000000 0</div>
<div> 0.0833333333 0.0000000000 0.0000000000 0</div>
<div> 0.1111111111 0.0000000000 0.0000000000 0</div>
<div> 0.1388888889 0.0000000000 0.0000000000 0</div>
<div> 0.1666666667 0.0000000000 0.0000000000 0</div>
<div> 0.1944444444 0.0000000000 0.0000000000 0</div>
<div> 0.2222222222 0.0000000000 0.0000000000 0</div>
<div> 0.2500000000 0.0000000000 0.0000000000 0</div>
<div> 0.2777777778 0.0000000000 0.0000000000 0</div>
<div> 0.3055555556 0.0000000000 0.0000000000 0</div>
<div> 0.3333333333 0.0000000000 0.0000000000 0</div>
<div> 0.3611111111 0.0000000000 0.0000000000 0</div>
<div> 0.3888888889 0.0000000000 0.0000000000 0</div>
<div> 0.4166666667 0.0000000000 0.0000000000 0</div>
<div> 0.4444444444 0.0000000000 0.0000000000 0</div>
<div> 0.4722222222 0.0000000000 0.0000000000 0</div>
<div> 0.5000000000 0.0000000000 0.0000000000 0</div>
<div> 0.4833330000 0.0333330000 0.0000000000 0</div>
<div> 0.4666660000 0.0666660000 0.0000000000 0</div>
<div> 0.4499990000 0.0999990000 0.0000000000 0</div>
<div> 0.4333320000 0.1333320000 0.0000000000 0</div>
<div> 0.4166650000 0.1666650000 0.0000000000 0</div>
<div> 0.3999980000 0.1999980000 0.0000000000 0</div>
<div> 0.3833310000 0.2333310000 0.0000000000 0</div>
<div> 0.3666640000 0.2666640000 0.0000000000 0</div>
<div> 0.3499970000 0.2999970000 0.0000000000 0</div>
<div> 0.3333300000 0.3333300000 0.0000000000 0</div>
<div> 0.3174571429 0.3174571429 0.0000000000 0</div>
<div> 0.3015842857 0.3015842857 0.0000000000 0</div>
<div> 0.2857114286 0.2857114286 0.0000000000 0</div>
<div> 0.2698385714 0.2698385714 0.0000000000 0</div>
<div> 0.2539657143 0.2539657143 0.0000000000 0</div>
<div> 0.2380928571 0.2380928571 0.0000000000 0</div>
<div> 0.2222200000 0.2222200000 0.0000000000 0</div>
<div> 0.2063471429 0.2063471429 0.0000000000 0</div>
<div> 0.1904742857 0.1904742857 0.0000000000 0</div>
<div> 0.1746014286 0.1746014286 0.0000000000 0</div>
<div> 0.1587285714 0.1587285714 0.0000000000 0</div>
<div> 0.1428557143 0.1428557143 0.0000000000 0</div>
<div> 0.1269828571 0.1269828571 0.0000000000 0</div>
<div> 0.1111100000 0.1111100000 0.0000000000 0</div>
<div> 0.0952371429 0.0952371429 0.0000000000 0</div>
<div> 0.0793642857 0.0793642857 0.0000000000 0</div>
<div> 0.0634914286 0.0634914286 0.0000000000 0</div>
<div> 0.0476185714 0.0476185714 0.0000000000 0</div>
<div> 0.0317457143 0.0317457143 0.0000000000 0</div>
<div> 0.0158728571 0.0158728571 0.0000000000 0</div>
<div> 0.0000000000 0.0000000000 0.0000000000 0</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>CELL_PARAMETERS {alat}</div>
<div> 1.000000000000d0 0.000000000000d0 0.000000000000d0</div>
<div> -0.500000000000d0 0.866024603476d0 0.000000000000d0</div>
<div> 0.000000000000d0 0.000000000000d0 1.388144689097d0</div>
<div><br>
</div>
<div>Best regards,</div>
<div>Clarence</div>
<div>CityU university of Hong Kong</div>
<div><br>
</div>
<br>
<p></p>
</div>
</body>
</html>