<p class="MsoNormal" style="margin-bottom:12.0pt;text-align:left;
mso-pagination:widow-orphan" align="left"><span style="mso-bidi-font-size:10.5pt;
font-family:"Times New Roman","serif";mso-fareast-font-family:宋体;mso-font-kerning:
0pt" lang="EN-US">Dear all,<br>
<br>
I get an error when I run W90 on some structures. The error information is as
follows<br>
<br>
<i>kmesh_get_bvector: Not enough bvectors found</i>.<br>
<br>
I had tested different values of <i>sheel_list</i> or enable it absent in
seednmae.win file, but same error was occurred. <br>
Also, I had tried the <i>kmesh_tol=0.00001, </i>W90 can run without error. But
the results are not accurate for me.<br>
<br>
Can you give me some suggestions how to fix it?<br>
<br>
The relevant portion of input/output is below.<br>
<br>
Thanks a lot,<br>
Yun Yang<br>
<br>
<br>
--------------------------------input----------------------------------<br>
num_wann=91<br>
num_bands=96<br>
<br>
write_xyz = T<br>
use_bloch_phases = false<br>
iprint= 3<br>
!kmesh_tol=0.00001<br>
<br>
search_shells=16<br>
shell_list : 1,2,3,4,5,6<br>
<br>
dis_win_max = 6.16d0<br>
dis_froz_max = 6.16d0<br>
dis_num_iter = 200<br>
dis_conv_tol = 1.0d-9<br>
dis_conv_window = 20<br>
<br>
num_iter = 1000<br>
num_dump_cycles = 10<br>
num_print_cycles = 10<br>
conv_tol = 1.0d-9<br>
conv_window = 20</span></p>
<p class="MsoNormal" style="margin-bottom:12.0pt;text-align:left;
mso-pagination:widow-orphan;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt" align="left"><span style="mso-bidi-font-size:10.5pt;font-family:"Times New Roman","serif";
mso-fareast-font-family:宋体;mso-font-kerning:0pt" lang="EN-US">begin unit_cell_cart<br>
<span style="mso-spacerun:yes"> </span><span style="mso-spacerun:yes"> </span>5.5337045<span style="mso-spacerun:yes">
</span>0.0000000<span style="mso-spacerun:yes"> </span>0.0000000<br>
<span style="mso-spacerun:yes"> </span>0.0000000<span style="mso-spacerun:yes"> </span>5.5337045<span style="mso-spacerun:yes"> </span>0.0000000<br>
<span style="mso-spacerun:yes"> </span>-0.0000033<span style="mso-spacerun:yes"> </span>-0.0161352<span style="mso-spacerun:yes"> </span>7.7771202<br>
end unit_cell_cart<br>
<br>
mp_grid =<span style="mso-spacerun:yes"> </span>3<span style="mso-spacerun:yes"> </span>3<span style="mso-spacerun:yes">
</span>3<br>
<br>
<i>...........<br>
<br>
<br>
---------------------------------------------</i>output-------------------------------------------------------<br>
<span style="mso-spacerun:yes"> </span>|<span style="mso-spacerun:yes">
</span>Hamiltonian from external files<span style="mso-spacerun:yes">
</span>:<span style="mso-spacerun:yes"> </span>F<span style="mso-spacerun:yes"> </span>|<br>
<span style="mso-spacerun:yes"> </span>|<span style="mso-spacerun:yes">
</span>System extended in<span style="mso-spacerun:yes">
</span>:<span style="mso-spacerun:yes"> </span>none<span style="mso-spacerun:yes"> </span>|<br>
<span style="mso-spacerun:yes"> </span>*----------------------------------------------------------------------------*<br>
<span style="mso-spacerun:yes"> </span>Time to read parameters<span style="mso-spacerun:yes"> </span>0.002 (sec)<br>
<br>
<span style="mso-spacerun:yes"> </span>*----------------------------------
K-MESH ----------------------------------*<br>
<span style="mso-spacerun:yes"> </span>+----------------------------------------------------------------------------+<br>
<span style="mso-spacerun:yes"> </span>|<span style="mso-spacerun:yes"> </span>Distance to
Nearest-Neighbour Shells<span style="mso-spacerun:yes">
</span>|<br>
<span style="mso-spacerun:yes"> </span>|<span style="mso-spacerun:yes"> </span><span style="mso-spacerun:yes"> </span>------------------------------------<span style="mso-spacerun:yes"> </span>|<br>
<span style="mso-spacerun:yes"> </span>|<span style="mso-spacerun:yes"> </span>Shell<span style="mso-spacerun:yes"> </span>Distance (Ang^-1)<span style="mso-spacerun:yes"> </span>Multiplicity<span style="mso-spacerun:yes"> </span>|<br>
<span style="mso-spacerun:yes"> </span>|<span style="mso-spacerun:yes"> </span>-----<span style="mso-spacerun:yes"> </span>-----------------<span style="mso-spacerun:yes"> </span>------------<span style="mso-spacerun:yes"> </span>|<br>
<span style="mso-spacerun:yes"> </span>|<span style="mso-spacerun:yes"> </span>1<span style="mso-spacerun:yes"> </span><span style="mso-spacerun:yes"> </span>0.269302<span style="mso-spacerun:yes"> </span>2<span style="mso-spacerun:yes"> </span>|<br>
<span style="mso-spacerun:yes"> </span>|<span style="mso-spacerun:yes"> </span>2<span style="mso-spacerun:yes"> </span>0.378480<span style="mso-spacerun:yes"> </span>4<span style="mso-spacerun:yes"> </span>|<br>
<span style="mso-spacerun:yes"> </span>|<span style="mso-spacerun:yes"> </span>3<span style="mso-spacerun:yes"> </span>0.464056<span style="mso-spacerun:yes"> </span>2<span style="mso-spacerun:yes"> </span>|<br>
<span style="mso-spacerun:yes"> </span>|<span style="mso-spacerun:yes"> </span>4<span style="mso-spacerun:yes"> </span>0.464511<span style="mso-spacerun:yes"> </span><span style="mso-spacerun:yes"> </span>4<span style="mso-spacerun:yes"> </span>|<br>
<span style="mso-spacerun:yes"> </span>|<span style="mso-spacerun:yes"> </span>5<span style="mso-spacerun:yes"> </span>0.464967<span style="mso-spacerun:yes"> </span>2<span style="mso-spacerun:yes"> </span>|<br>
<span style="mso-spacerun:yes"> </span>|<span style="mso-spacerun:yes"> </span>6<span style="mso-spacerun:yes"> </span>0.535252<span style="mso-spacerun:yes"> </span>4<span style="mso-spacerun:yes"> </span>|<br>
<span style="mso-spacerun:yes"> </span>|<span style="mso-spacerun:yes"> </span>7<span style="mso-spacerun:yes"> </span>0.538604<span style="mso-spacerun:yes"> </span>2<span style="mso-spacerun:yes"> </span>|<br>
<span style="mso-spacerun:yes"> </span>|<span style="mso-spacerun:yes"> </span>8<span style="mso-spacerun:yes"> </span>0.598828<span style="mso-spacerun:yes"> </span>4<span style="mso-spacerun:yes"> </span>|<br>
<span style="mso-spacerun:yes"> </span>|<span style="mso-spacerun:yes"> </span>9<span style="mso-spacerun:yes"> </span>0.599534<span style="mso-spacerun:yes"> </span>4<span style="mso-spacerun:yes"> </span>|<br>
<span style="mso-spacerun:yes"> </span>|<span style="mso-spacerun:yes"> </span>10<span style="mso-spacerun:yes"> </span>0.657644<span style="mso-spacerun:yes"> </span>2<span style="mso-spacerun:yes"> </span>|<br>
<span style="mso-spacerun:yes"> </span>|<span style="mso-spacerun:yes"> </span>11<span style="mso-spacerun:yes"> </span>0.658287<span style="mso-spacerun:yes"> </span>4<span style="mso-spacerun:yes"> </span>|<br>
<span style="mso-spacerun:yes"> </span>|<span style="mso-spacerun:yes"> </span>12<span style="mso-spacerun:yes"> </span>0.658929<span style="mso-spacerun:yes"> </span>2<span style="mso-spacerun:yes"> </span>|<br>
<span style="mso-spacerun:yes"> </span>|<span style="mso-spacerun:yes"> </span>13<span style="mso-spacerun:yes"> </span>0.756959<span style="mso-spacerun:yes"> </span>2<span style="mso-spacerun:yes"> </span>|<br>
<span style="mso-spacerun:yes"> </span>|<span style="mso-spacerun:yes"> </span>14 <span style="mso-spacerun:yes"> </span>0.756961<span style="mso-spacerun:yes"> </span>2<span style="mso-spacerun:yes"> </span>|<br>
<span style="mso-spacerun:yes"> </span>|<span style="mso-spacerun:yes"> </span>15<span style="mso-spacerun:yes"> </span>0.758777<span style="mso-spacerun:yes"> </span>4<span style="mso-spacerun:yes"> </span>|<br>
<span style="mso-spacerun:yes"> </span>|<span style="mso-spacerun:yes"> </span>16<span style="mso-spacerun:yes"> </span>0.759891<span style="mso-spacerun:yes"> </span>4<span style="mso-spacerun:yes"> </span>|<br>
<span style="mso-spacerun:yes"> </span>+----------------------------------------------------------------------------+<br>
<span style="mso-spacerun:yes"> </span>| The b-vectors are set in the win
file<span style="mso-spacerun:yes">
</span>|<br>
<span style="mso-spacerun:yes"> </span>Exiting.......<br>
<span style="mso-spacerun:yes"> </span>kmesh_get_bvector: Not enough bvectors
found</span></p>
<p class="MsoNormal"><span style="mso-bidi-font-size:10.5pt;
font-family:"Times New Roman","serif"" lang="EN-US"> </span></p>