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<p style="margin-top: 0px; margin-bottom: 0px;">I want to know symmetry properties of bands. However, bands.x complain the following error if I switch lsym to True:</p>
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<div> %%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine angle_rot (1):<br>
problem with the matrix<br>
%%%%%%%%%%%%%%%%%%%%%%%%</div>
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<div> * Key facts: I am using full-relevatistic paw pseudopotential.</div>
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</div>
<div> * Input files:</div>
<div><br>
</div>
<div>scf.in (for pw.x):</div>
<div><br>
</div>
<div>
<div>&control<br>
calculation='scf'<br>
pseudo_dir = '/home2/wangc/app/POT/qe/rel-pbe/',<br>
outdir='./out/'<br>
prefix='BMB'<br>
/<br>
&system<br>
nbnd = 60<br>
noncolin = .TRUE.<br>
lspinorb = .TRUE.<br>
ibrav = 0, nat = 5, ntyp = 3<br>
ecutwfc = 60<br>
occupations='smearing', smearing='cold', degauss=0.001<br>
/<br>
&electrons<br>
conv_thr = 1.0e-8<br>
/<br>
ATOMIC_SPECIES<br>
Ba 137.327 Ba.rel-pbe-spn-kjpaw_psl.1.0.0.UPF <br>
Mg 24.305 Mg.rel-pbe-spnl-kjpaw_psl.1.0.0.UPF<br>
Bi 208.9804 Bi.rel-pbe-dn-kjpaw_psl.1.0.0.UPF<br>
ATOMIC_POSITIONS {crystal}<br>
Ba 0.000000 0.000000 0.000000<br>
Mg 0.666667 0.333333 0.377161<br>
Mg 0.333333 0.666667 0.622839<br>
Bi 0.333333 0.666667 0.264093<br>
Bi 0.666667 0.333333 0.735907<br>
CELL_PARAMETERS {angstrom}<br>
4.932603 0.000000 0.000000<br>
-2.466301 4.271759 0.000000<br>
0.000000 0.000000 8.349353<br>
K_POINTS {automatic}<br>
10 10 6 0 0 0</div>
<div><br>
</div>
<div>nscf.in (for pw.x):</div>
<div><br>
</div>
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<div>&control</div>
<div> calculation='bands'</div>
<div> pseudo_dir = '/home2/wangc/app/POT/qe/rel-pbe/',</div>
<div> outdir='./out/'</div>
<div> prefix='BMB'</div>
<div>/</div>
<div>&system</div>
<div> nbnd = 60</div>
<div> noncolin = .TRUE.</div>
<div> lspinorb = .TRUE.</div>
<div> ibrav = 0, nat = 5, ntyp = 3</div>
<div> ecutwfc = 60</div>
<div> occupations='smearing', smearing='cold', degauss=0.001</div>
<div>/</div>
<div>&electrons</div>
<div> conv_thr = 1.0e-8</div>
<div>/</div>
<div>ATOMIC_SPECIES</div>
<div> Ba 137.327 Ba.rel-pbe-spn-kjpaw_psl.1.0.0.UPF </div>
<div> Mg 24.305 Mg.rel-pbe-spnl-kjpaw_psl.1.0.0.UPF</div>
<div> Bi 208.9804 Bi.rel-pbe-dn-kjpaw_psl.1.0.0.UPF</div>
<div>ATOMIC_POSITIONS {crystal}</div>
<div> Ba 0.000000 0.000000 0.000000</div>
<div> Mg 0.666667 0.333333 0.377161</div>
<div> Mg 0.333333 0.666667 0.622839</div>
<div> Bi 0.333333 0.666667 0.264093</div>
<div> Bi 0.666667 0.333333 0.735907</div>
<div>CELL_PARAMETERS {angstrom}</div>
<div>4.932603 0.000000 0.000000</div>
<div>-2.466301 4.271759 0.000000</div>
<div>0.000000 0.000000 8.349353</div>
<div>K_POINTS {crystal_b}</div>
<div>5</div>
<div>0.0 0.0 0.0 100</div>
<div>0.5 0.0 0.0 100</div>
<div>0.3333333333 0.3333333333 0.0 100</div>
<div>0.0 0.0 0.0 100</div>
<div>0.0 0.0 0.5 100</div>
<div><br>
</div>
bands.in (for bands.x):</div>
<div><br>
</div>
<div>
<div>
<div style="color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: rgb(255, 255, 255);">
&bands</div>
<div style="color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: rgb(255, 255, 255);">
prefix = 'BMB'</div>
<div style="color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: rgb(255, 255, 255);">
outdir='./out/'</div>
<div style="color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: rgb(255, 255, 255);">
filband = 'bands.dat'</div>
<div style="color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: rgb(255, 255, 255);">
lsym = .True.</div>
<div style="color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: rgb(255, 255, 255);">
/</div>
<div style="color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: rgb(255, 255, 255);">
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<div style="color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: rgb(255, 255, 255);">
What is happening here?</div>
<div style="color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: rgb(255, 255, 255);">
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<div style="color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: rgb(255, 255, 255);">
Chong Wang</div>
<div style="color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: rgb(255, 255, 255);">
Institute for Advanced Study, Tsinghua University, Beijing, 100084</div>
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