<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style>
</head>
<body dir="ltr">
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
Hi QE Users, </div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
I'm using QE 6.8 and ran the following band structure calculation. </div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
&control
<div> calculation='bands'</div>
<div> restart_mode='from_scratch',</div>
<div> pseudo_dir = '.',</div>
<div> outdir='./'</div>
<div> prefix='In5Bi3'</div>
<div> /</div>
<div> &system</div>
<div> ibrav = 0</div>
<div> nat = 16</div>
<div> ntyp = 2 </div>
<div> ecutwfc = 50</div>
<div> ecutrho = 500 </div>
<div> occupations='smearing', smearing='gaussian', degauss=0.02</div>
<div> nbnd = 160</div>
<div>/</div>
<div> &electrons</div>
<div> conv_thr=1.0e-10</div>
<div> mixing_beta = 0.7d0</div>
<div> diagonalization = 'cg'</div>
<div> /</div>
<div>ATOMIC_SPECIES</div>
<div> In 114.81800 In.pbe-dn-kjpaw_psl.1.0.0.UPF</div>
<div> Bi 208.98038 Bi.pbe-dn-kjpaw_psl.1.0.0.UPF</div>
<div><br>
</div>
<div>ATOMIC_POSITIONS {crystal}</div>
<div>Bi 0.2500000000 0.2500000000 0.0000000000</div>
<div>Bi 0.7500000000 0.7500000000 -0.0000000000</div>
<div>In 0.0000000000 0.0000000000 0.0000000000</div>
<div>In 0.5000000000 0.5000000000 0.0000000000</div>
<div>Bi 1.1478710691 0.6478710691 1.7957421383</div>
<div>Bi -0.1478710691 -0.6478710691 -0.7957421383</div>
<div>Bi 0.6478710691 -0.1478710691 0.5000000000</div>
<div>Bi -0.6478710691 1.1478710691 0.5000000000</div>
<div>In 0.8140289609 0.3140289609 0.7964110236</div>
<div>In 0.5176179373 0.0176179373 0.2035889764</div>
<div>In 0.3140289609 0.5176179373 0.5000000000</div>
<div>In 0.0176179373 0.8140289609 0.5000000000</div>
<div>In -0.0176179373 0.1859710391 0.5000000000</div>
<div>In -0.3140289609 0.4823820627 0.5000000000</div>
<div>In 0.4823820627 -0.0176179373 0.7964110236</div>
<div>In 0.1859710391 -0.3140289609 0.2035889764</div>
<div><br>
</div>
<div>K_POINTS {crystal_b}</div>
<div>7</div>
<div> 0.000 0.000 0.000 200 !G</div>
<div> 0.000 0.000 0.500 200 !X</div>
<div> 0.250 0.250 0.250 200 !P</div>
<div> 0.000 0.500 0.000 200 !N</div>
<div> 0.000 0.000 0.000 200 !G</div>
<div> 0.500 0.500 -0.500 200 !Z </div>
<div> 0.346 0.654 -0.346 200 !S1</div>
<div><br>
</div>
<div>CELL_PARAMETERS {angstrom}</div>
<div> -4.176114896 4.176114896 6.732299334</div>
<div> 4.176114896 -4.176114896 6.732299334</div>
<div> 4.176114896 4.176114896 -6.732299334</div>
<div><br>
</div>
<div>The calculation successfully completed but running bands.x outputs the error "found rotation not compatible with FFT grid". </div>
<div><br>
</div>
<div>Running the following in QE 6.7 has no issues with pw.x and bands.x. I don't think nbnd and nosym are the causes of the problem here. May I know why I have this error?</div>
<div><br>
</div>
<div> &control
<div> calculation='bands'</div>
<div> restart_mode='from_scratch',</div>
<div> pseudo_dir = '.',</div>
<div> outdir='./'</div>
<div> prefix='In5Bi3'</div>
<div> /</div>
<div> &system</div>
<div> ibrav = 0</div>
<div> nat = 16</div>
<div> ntyp = 2 </div>
<div> ecutwfc = 50</div>
<div> ecutrho = 500 </div>
<div> occupations='smearing', smearing='gaussian', degauss=0.02</div>
<div> nosym=.true.</div>
<div> nbnd = 288</div>
<div>/</div>
<div> &electrons</div>
<div> conv_thr=1.0e-10</div>
<div> mixing_beta = 0.7d0</div>
<div> diagonalization = 'cg'</div>
<div> /</div>
<div>ATOMIC_SPECIES</div>
<div> In 114.81800 In.pbe-dn-kjpaw_psl.1.0.0.UPF</div>
<div> Bi 208.98038 Bi.pbe-dn-kjpaw_psl.1.0.0.UPF</div>
<div><br>
</div>
<div>ATOMIC_POSITIONS {angstrom}</div>
<div>Bi -0.0000000000 -0.0000000000 3.3661509287</div>
<div>Bi -0.0000000000 0.0000000000 10.0984527862</div>
<div>In -0.0000000000 -0.0000000000 -0.0000000000</div>
<div>In -0.0000000000 0.0000000000 6.7323018575</div>
<div>Bi 5.4111715112 9.5872873180 -0.0000000000</div>
<div>Bi -5.4111715112 -1.2350557044 -0.0000000000</div>
<div>Bi -1.2350557044 5.4111715112 0.0000000000</div>
<div>Bi 9.5872873180 -5.4111715112 -0.0000000000</div>
<div>In 1.2378460673 5.4139618741 2.2327496470</div>
<div>In -1.2378460673 2.9382697395 2.2327496470</div>
<div>In 2.9382697395 1.2378460673 2.2327496470</div>
<div>In 5.4139618741 -1.2378460673 2.2327496470</div>
<div>In 2.9382697395 1.2378460673 -2.2327496470</div>
<div>In 5.4139618741 -1.2378460673 -2.2327496470</div>
<div>In 1.2378460673 5.4139618741 -2.2327496470</div>
<div>In -1.2378460673 2.9382697395 -2.2327496470</div>
<div><br>
</div>
<div>K_POINTS {crystal_b}</div>
<div>7</div>
<div> 0.000 0.000 0.000 200 !G</div>
<div> 0.000 0.000 0.500 200 !X</div>
<div> 0.250 0.250 0.250 200 !P</div>
<div> 0.000 0.500 0.000 200 !N</div>
<div> 0.000 0.000 0.000 200 !G</div>
<div> 0.500 0.500 -0.500 200 !Z</div>
<div> 0.346 0.654 -0.346 200 !S1</div>
<div><br>
</div>
<div>CELL_PARAMETERS {angstrom}</div>
<div> -4.176115807 4.176115807 6.732301857</div>
<div> 4.176115807 -4.176115807 6.732301857</div>
<div> 4.176115807 4.176115807 -6.732301857</div>
<span></span><br>
</div>
<div>Thanks. </div>
<div><br>
</div>
<div>Regards, </div>
<div>Truman</div>
<div>National University of Singapore</div>
<div><br>
</div>
<span></span></div>
</body>
</html>