Dear Marcella,<div><br></div><div>Thanks for your reply. I figured out what I needed is eigen vector rather than wavefunction cube file. Sorry for the previous confusions.</div><div>I found the keyword <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MO.html#COEFFICIENTS">COEFFICIENTS</a> is actually what I wanted. However, there are two more questions:</div><div>1. When printing the KS matrix using the keyword <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/KS_CSR_WRITE.html#REAL_SPACE">REAL_SPACE</a> (<a href="https://manual.cp2k.org/trunk/CP2K_INPUT.html">CP2K_INPUT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html">FORCE_EVAL</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html">DFT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html">PRINT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/KS_CSR_WRITE.html">KS_CSR_WRITE</a>), real-space KS matrix will be printed instead of k-space. However, I do not see similar keyword in <a href="https://manual.cp2k.org/trunk/CP2K_INPUT.html">CP2K_INPUT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html">FORCE_EVAL</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html">DFT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html">PRINT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MO.html">MO</a>. I'm wondering how could we print the eigen vectors in real-space?</div><div>2. In <a href="https://manual.cp2k.org/trunk/CP2K_INPUT.html">CP2K_INPUT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html">FORCE_EVAL</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html">DFT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html">PRINT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MO.html">MO</a> section, there is a keyword <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MO.html#CARTESIAN">CARTESIAN</a> used to control the printing of MO in the Cartesian basis or spherical basis. But again, in <a href="https://manual.cp2k.org/trunk/CP2K_INPUT.html">CP2K_INPUT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html">FORCE_EVAL</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html">DFT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html">PRINT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/KS_CSR_WRITE.html">KS_CSR_WRITE</a> section, I do not see the similar keyword. I'm wondering in order to keep the Hamiltonian and eigen vector consistent, which one should I use for eigen vector printing, Cartesian basis or spherical basis?</div><div><br></div><div>Regards,</div><div>Hongyang<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年8月15日星期一 UTC+10 16:20:44<Marcella Iannuzzi> 写道：<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><br></div><div>Dear Hongyang,</div><div><br></div>Cube files contain volumetric information, i.e., function of r described over a regular 3D grid,<div>what the Hamiltonian is not. </div><div><br></div><div>Regards</div><div>Marcella <div><div><div><br></div></div></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, August 15, 2022 at 6:01:59 AM UTC+2 <a href data-email-masked rel="nofollow">ma455...@gmail.com</a> 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">Hi Marcella,<div><br></div><div>I'm not familiar with the background theory of DFT so what I ask here maybe stupid. I'm wondering when I print the hamiltonian matrix, the matrix size is [no. of orbital functions] * [no. of orbitals functions]. While when I print the wavefunction of a specific band, the output *.cube file is a grid file.</div><div>I'm wondering is it possible to print the hamiltonian matrix in a grid file with the same size as wavefunction?</div><div><br></div><div>Thanks,</div><div>Hongyang</div><div><br></div><div class="gmail_quote"></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年8月10日星期三 UTC+10 17:07:39<Marcella Iannuzzi> 写道：<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Hi</div> <a href="https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT.html" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT.html&source=gmail&ust=1660698461786000&usg=AOvVaw2NhMxN3cahGT85vodfZAN8">CP2K_INPUT</a> / <a href="https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL.html" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL.html&source=gmail&ust=1660698461786000&usg=AOvVaw24Nvj9PtoZjVo6UBcnwCRo">FORCE_EVAL</a> / <a href="https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/DFT.html" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/DFT.html&source=gmail&ust=1660698461786000&usg=AOvVaw0OKLvDpZm6Ec9FFK7Vt89c">DFT</a> / <a href="https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html&source=gmail&ust=1660698461786000&usg=AOvVaw1CkYHxqi52oDSbo6IP1m44">PRINT</a> / <a href="https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/AO_MATRICES.html" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/AO_MATRICES.html&source=gmail&ust=1660698461786000&usg=AOvVaw2PY2_ioQ_wpkw3qB61HPH_">AO_MATRICES</a><div><br></div><div>Regards</div><div>Marcella<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, August 10, 2022 at 3:24:02 AM UTC+2 <a rel="nofollow">ma455...@gmail.com</a> 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">Hi,<div><br></div><div>I'm wondering is it possible to print the hamiltonian from a SCF calculation?</div><div><br></div><div>Best,</div><div>Hongyang<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年8月8日星期一 UTC+10 09:47:50<<a rel="nofollow">ma455...@gmail.com</a>> 写道：<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi,<div><br></div><div>I was wondering when I print the kohn-sham matrix using <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/AO_MATRICES.html#KOHN_SHAM_MATRIX" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/AO_MATRICES.html%23KOHN_SHAM_MATRIX&source=gmail&ust=1660698461786000&usg=AOvVaw2RER0FRZamDGSPEoKCNUmJ">KOHN_SHAM_MATRIX</a>, could we also print the imaginary parts in the output file?</div><div><br></div><div>Best,</div><div>Hongyang</div></blockquote></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div>
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