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<p>Hi</p>
<p>If you perform a gamma-point only calculation (i.e. no
&KPOINTS section) this keyword has no effect. If you do have a
&KPOINTS section you'd have to post your input file to help
you further.</p>
<p>Cheers</p>
<p>Fabian<br>
</p>
<div class="moz-cite-prefix">On 23.06.2021 03:24, Peng Gao wrote:<br>
</div>
<blockquote type="cite"
cite="mid:00c74df9-b547-45...@googlegroups.com">
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Sorry, miss-spelling, DFT%PRINT%S_CSR_WRITE%REAL_SPACE is
DFT%PRINT%KS_CSR_WRITE%REAL_SPACE.<br>
<br>
<div class="gmail_quote">
<div dir="auto" class="gmail_attr">On Wednesday, June 23, 2021
at 9:16:39 AM UTC+8 Peng Gao wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex;
border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<div>Hello, everyone!</div>
<div>I am trying to output KS matrix in real_space, but the
matrixes' difference is very small with and without
DFT%PRINT%S_CSR_WRITE%REAL_SPACE as follows:</div>
<div><br>
</div>
<div> <span></span> <span> <span></span> <span><span>K_space
Real_space Difference<br>
1 1 -9.50E-01 1 1 -9.50E-01 -7.50E-06<br>
1 2 6.72E-01 1 2 6.72E-01 3.77E-06<br>
1 3 1.03E-02 1 3 1.03E-02 -4.20E-07<br>
1 4 7.04E-02 1 4 7.04E-02 6.81E-07<br>
1 5 -6.85E-02 1 5 -6.85E-02 -4.62E-07<br>
1 6 -7.22E-03 1 6 -7.22E-03 5.91E-07<br>
1 7 -6.82E-02 1 7 -6.82E-02 -9.12E-07<br>
1 8 6.49E-02 1 8 6.49E-02 5.68E-07<br>
1 9 -5.21E-02 1 9 -5.21E-02 -3.84E-08<br>
1 10 -6.97E-02 1 10 -6.97E-02 -7.87E-07</span></span></span></div>
<div><br>
</div>
<div>I tried in CP2k 8.2 and trunk versions and got the same
result. Did I miss something to get the correct KS matrix in
real space? <br>
</div>
<div>BTW, are the basis in the spherical molden file and KS
matrix in the same order? Both are generated in CP2K.</div>
<div><br>
<span><span><span></span><span><span></span> </span>
</span></span>
</div>
</blockquote>
</div>
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