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<div class="moz-cite-prefix">Try to use an odd mesh, like 19x19x1 or
21x21x1. Sometimes it matters a lot whether you include the Gamma
point or not. But it is just a guess, I don't know for sure why
you get these results. It could also be that the wavefunctions
were not converged in the second case. Did you run first a
self-consistent simulation then a second one with NELM set to 0 to
generate the projections? Or did you do everything in one step in
the second simulation too (like in the INCAR file you've
attached?)? Because in the first case it is possible that VASP
could not read in the WAVECAR correctly. Sometimes it does not
even give a warning, and tells that it had read the WAVECAR, but
still it starts from non-converged wavefunctions, and I don't know
exactly why. One possible cause is that the NPAR or KPAR
parameters were changed between the two runs, but sometimes even
with the same setting it does not work. So you should check the
eigenvalues of the VASP run whether they make sense. And I usually
also set the LORBIT=10 to project the VASP wavefunctions to atomic
orbitals (independently of Wannier90), and see if the bands I'm
interested in really have the character I expected.<br>
Also, don't set use_bloch_phases=T if you explicitly set the
projections.<br>
<br>
Best,<br>
Aron<br>
<br>
On 09/20/2015 01:48 PM, 徐金荣 同济大学 wrote:<br>
</div>
<blockquote
cite="mid:5239cd9a.6551.14fea951559.Coremail.jrxu123@163.com"
type="cite">
<div
style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial">
<div>Dear Wannier90's users and developers:</div>
<div> Recently, I have been fitting the bandstructure
of bilayer graphene/h-BN using vasp2wannier90 code. The
bandstructure below (figure1) is similar to DFT result's when
I use fewer Kpoints (eg. KPOINTS: 5*5*1).</div>
<div>, <img src="cid:part1.08040603.07000307@iis.ee.ethz.ch"
style="line-height: 1.7; width: 777px; height: 540px;
border: none;" orgwidth="777" orgheight="540" data-image="1"></div>
<div>figure 1</div>
<div><br>
</div>
<div><br>
</div>
<div><span style="line-height: 1.7;">calculated file as below:</span></div>
<div><b style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">INCAR</b><br
style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">
<span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">step3:GW calculation</span><br
style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">
<span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">ALGO = GW0 ;
LSPECTRAL = .TRUE. ; NOMEGA = 60</span><br style="color:
rgb(50, 52, 86); font-family: tahoma, 'MS Shell Dlg', Arial,
Helvetica, verd; line-height: 28px; background-color:
rgb(243, 243, 247);">
<span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">NBANDS=72</span><br
style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">
<span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">#LRPA = .FALSE.</span><br
style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">
<span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">LWANNIER90=.TRUE.</span><br
style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">
<b style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">KPOINTS</b><br
style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">
<span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">Automatic mesh</span><br
style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">
<span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">0</span><br
style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">
<span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">G</span><br
style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">
<span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">5 5 1</span><br
style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">
<b style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">POSCAR</b><br
style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">
<span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">grephene-BN 1*1*1</span><br
style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">
<span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">1.0</span><br
style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">
<span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">2.1304224933097191
-1.23 0.0</span><br style="color: rgb(50, 52,
86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica,
verd; line-height: 28px; background-color: rgb(243, 243,
247);">
<span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">0.0
2.46 0.0</span><br style="color: rgb(50, 52,
86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica,
verd; line-height: 28px; background-color: rgb(243, 243,
247);">
<span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">0.0
0.0 20.52</span><br style="color: rgb(50, 52,
86); font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica,
verd; line-height: 28px; background-color: rgb(243, 243,
247);">
<span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">2 1 1</span><br
style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">
<span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">d</span><br
style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">
<span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">0.0000000000000000 -0.0000000000000000
0.5833333333333333</span><br style="color: rgb(50, 52, 86);
font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd;
line-height: 28px; background-color: rgb(243, 243, 247);">
<span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">0.3333333333333333
0.6666666666666667 0.5833333333333333</span><br
style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">
<span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">0.0000000000000000 -0.0000000000000000
0.4166666666666667</span><br style="color: rgb(50, 52, 86);
font-family: tahoma, 'MS Shell Dlg', Arial, Helvetica, verd;
line-height: 28px; background-color: rgb(243, 243, 247);">
<span style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">0.6666666666666667
0.3333333333333333 0.4166666666666667</span></div>
<div><b style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;
background-color: rgb(243, 243, 247);">Wannier90.win</b></div>
<div><span style="background-color: rgb(243, 243, 247);">
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;"> num_wann
= 12 ! set to NBANDS by VASP</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;"> num_bands=
24</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;">exclude_bands:
25-72</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;"><br>
</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;">Begin
Projections</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;">#C:sp2;pz</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;">#C:l=1,mr=1</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;">#B:l=1,mr=1</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;">#N:l=1,mr=1</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;">#C:sp2;pz</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;">#B:sp2;pz</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;">#N:sp2;pz</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;">C:l=1</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;">B:l=1</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;">N:l=1</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;">End
Projections</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;"><br>
</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;">#dis_froz_max=9</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;">dis_num_iter=1000</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;"><br>
</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;">guiding_centres=true</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;"><br>
</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;"><br>
</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;">use_bloch_phases
= T</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;"><br>
</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;">begin
unit_cell_cart</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;">
2.1304225 -1.2300000 0.0000000</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;">
0.0000000 2.4600000 0.0000000</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;">
0.0000000 0.0000000 20.5200000</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;">end
unit_cell_cart</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;"><br>
</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;">begin
atoms_cart</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;">C
0.0000000 0.0000000 11.9700000</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;">C
0.7101408 1.2300000 11.9700000</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;">B
0.0000000 0.0000000 8.5500000</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;">N
1.4202817 0.0000000 8.5500000</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;">end
atoms_cart</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;"><br>
</span></font></div>
<div><font face="tahoma, MS Shell Dlg, Arial, Helvetica,
verd" color="#323456"><span style="line-height: 28px;">mp_grid
= 5 5 1</span></font></div>
<div style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;"><span
style="line-height: 1.7; background-color: rgb(255, 255,
255); color: rgb(0, 0, 0); font-family: Arial;"><br>
</span></div>
<div style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;"><span
style="line-height: 1.7; background-color: rgb(255, 255,
255); color: rgb(0, 0, 0); font-family: Arial;"><br>
</span></div>
<div style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;"><span
style="line-height: 1.7; background-color: rgb(255, 255,
255); color: rgb(0, 0, 0); font-family: Arial;"><br>
</span></div>
<div style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;"><span
style="line-height: 1.7; background-color: rgb(255, 255,
255); color: rgb(0, 0, 0); font-family: Arial;"><br>
</span></div>
<div style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;"><span
style="line-height: 1.7; background-color: rgb(255, 255,
255); color: rgb(0, 0, 0); font-family: Arial;"><br>
</span></div>
<div style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;"><span
style="line-height: 1.7; background-color: rgb(255, 255,
255); color: rgb(0, 0, 0); font-family: Arial;">But when
I increase Kpoints to 20*20*1 in order to get
high-quality results, I get wrong results (figure2) </span></div>
<div style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;"><img
src="cid:part2.05090207.07040101@iis.ee.ethz.ch"
orgwidth="735" orgheight="503" data-image="1"
style="width: 735px; height: 503px;"></div>
<div style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;">The
calculated files are as below:</div>
<div style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;"><b>INCAR</b><br>
step3:GW calculation<br>
ALGO = GW0 ; LSPECTRAL = .TRUE. ; NOMEGA = 120<br>
NBANDS=72<br>
#LRPA = .FALSE.<br>
LWANNIER90=.TRUE.<br>
<b>KPOINTS</b><br>
Automatic mesh<br>
0<br>
G<br>
20 20 1</div>
<div style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;"><br>
</div>
<div style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;">Why
the results are wrong? How should I adjust the parameters?</div>
<div style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;"><br>
</div>
<div style="color: rgb(50, 52, 86); font-family: tahoma, 'MS
Shell Dlg', Arial, Helvetica, verd; line-height: 28px;">
<pre style="color: rgb(0, 0, 0); line-height: normal;">I look forward to receive your reply.
Thanking you and with regards.</pre>
<pre style="color: rgb(0, 0, 0); line-height: normal;">
</pre>
<pre style="color: rgb(0, 0, 0); line-height: normal;">Kinglong Xu.</pre>
<pre style="color: rgb(0, 0, 0); line-height: normal;">
</pre>
</div>
</span></div>
</div>
<br>
<br>
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