<div dir="ltr">Dear Vladimir,<div><br></div><div>Thanks for your quick reply. I changed to integer (-1). But the problem persists. From the output, CP2K did realize the charge set. Btw, I am using version 5.1.</div><div><br></div><div>Followings are part of the output:</div><div><br></div><div><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> DFT| Spin restricted open Kohn-Sham calculation ROKS</span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> DFT| Multiplicity 2</span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> DFT| Number of spin states 2</span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> DFT| Charge -1</span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> DFT| Self-interaction correction (SIC) NO</span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> DFT| Cutoffs: density 1.000000E-10</span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> DFT| gradient 1.000000E-10</span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> DFT| tau 1.000000E-10</span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> DFT| cutoff_smoothing_range 0.000000E+00</span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> DFT| XC density smoothing NONE</span></p>
<p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> DFT| XC derivatives PW</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"><br></span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">------</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> Spin 1</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span><br></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> Number of electrons: 129</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> Number of occupied orbitals: 129</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> Number of molecular orbitals: 129</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span><br></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> Spin 2</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span><br></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> Number of electrons: 128</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> Number of occupied orbitals: 128</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> Number of molecular orbitals: 128</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span><br></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> Number of orbital functions: 416</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">
</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> Number of independent orbital functions: 416</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"><br></span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">------</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> Integrated absolute spin density : 0.0000000000</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> Ideal and single determinant S**2 : 0.750000 0.750000</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span><br></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> !-----------------------------------------------------------------------------!</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> Hirshfeld Charges</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span><br></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> #Atom Element Kind Ref Charge Population Spin moment Net charge</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> 1 Ne 1 8.000 4.000 4.000 0.000 0.000</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> 2 Ne 1 8.000 4.000 4.000 0.000 -0.000</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> 3 Ne 1 8.000 4.000 4.000 0.000 -0.000</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> 4 Ne 1 8.000 4.000 4.000 0.000 -0.000</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> 5 Ne 1 8.000 4.000 4.000 0.000 -0.000</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> 6 Ne 1 8.000 4.000 4.000 0.000 0.000</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> 7 Ne 1 8.000 4.000 4.000 0.000 -0.000</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> 8 Ne 1 8.000 4.000 4.000 0.000 -0.000</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> 9 Ne 1 8.000 4.000 4.000 0.000 -0.000</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> 10 Ne 1 8.000 4.000 4.000 0.000 0.000</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> 11 Ne 1 8.000 4.000 4.000 0.000 0.000</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> 12 Ne 1 8.000 4.000 4.000 0.000 0.000</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> 13 Ne 1 8.000 4.000 4.000 0.000 -0.000</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> 14 Ne 1 8.000 4.000 4.000 0.000 -0.000</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> 15 Ne 1 8.000 4.000 4.000 0.000 -0.000</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> 16 Ne 1 8.000 4.000 4.000 0.000 -0.000</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> 17 Ne 1 8.000 4.000 4.000 0.000 -0.000</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> 18 Ne 1 8.000 4.000 4.000 0.000 0.000</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> 19 Ne 1 8.000 4.000 4.000 0.000 -0.000</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> 20 Ne 1 8.000 4.000 4.000 0.000 -0.000</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> 21 Ne 1 8.000 4.000 4.000 0.000 0.000</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> 22 Ne 1 8.000 4.000 4.000 0.000 0.000</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> 23 Ne 1 8.000 4.000 4.000 0.000 -0.000</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> 24 Ne 1 8.000 4.000 4.000 0.000 0.000</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> 25 Ne 1 8.000 4.000 4.000 0.000 0.000</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> 26 Ne 1 8.000 4.000 4.000 0.000 0.000</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> 27 Ne 1 8.000 4.000 4.000 0.000 0.000</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> 28 Ne 1 8.000 4.000 4.000 0.000 0.000</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> 29 Ne 1 8.000 4.000 4.000 0.000 0.000</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> 30 Ne 1 8.000 4.000 4.000 0.000 0.000</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> 31 Ne 1 8.000 4.000 4.000 0.000 -0.000</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> 32 Ne 1 8.000 4.000 4.000 0.000 0.000</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures"></span><br></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> Total Charge 0.000</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures">
</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"> !-----------------------------------------------------------------------------!</span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"><br></span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"><br></span></p><p style="font-size: 11px; line-height: normal; font-family: Menlo;"><span style="font-variant-ligatures: no-common-ligatures"><br></span></p></div><div><br></div><div>Best,</div><div>Xiaoming Wang<br><br>On Friday, February 23, 2018 at 10:07:11 AM UTC-5, Vladimir Rybkin wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear Xiaoming,<div><br></div><div>the charge should be integer (-1) rather than real (-1.0). Newer versions of CP2K will actually generate an error. I believe your version ignores the improper input and uses the default, which is 0.</div><div><br></div><div>Yours,</div><div><br></div><div>Vladimir<br><br>пятница, 23 февраля 2018 г., 15:52:57 UTC+1 пользователь Xiaoming Wang написал:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hello,<div><br></div><div>I am doing a charged calculation on solid Ne with CHARGE -1.0. However, in the output the total charge from Hirshfield analysis is 0. And the total energy is the same as that of neutral system. What's going wrong?</div><div><br></div><div>My input</div><div><br></div><div><p style="font-size:11px;line-height:normal;font-family:Menlo"><span>&GLOBAL </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> PROJECT_NAME neon </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> RUN_TYPE ENERGY </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> PRINT_LEVEL MEDIUM </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>&END GLOBAL </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>&FORCE_EVAL </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> METHOD QS</span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> &DFT </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> BASIS_SET_FILE_NAME BASIS_MOLOPT </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> POTENTIAL_FILE_NAME GTH_POTENTIALS </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> CHARGE -1.0</span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> ROKS</span> </p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> &MGRID </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> CUTOFF 1000 </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> &END MGRID </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> &XC </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> &XC_FUNCTIONAL PBE </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> &END XC_FUNCTIONAL </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> &END XC </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> &SCF </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> MAX_SCF 20 </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> EPS_SCF 1.0e-6 </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> CHOLESKY INVERSE </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> SCF_GUESS ATOMIC </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> &OT </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> ROTATION </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> PRECONDITIONER FULL_SINGLE_INVERSE </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> ENERGY_GAP 0.001 </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> &END OT </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> &OUTER_SCF </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> EPS_SCF 1.0e-6 </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> MAX_SCF 50 </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> &END OUTER_SCF </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> &END SCF </span> </p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> &END DFT </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> &SUBSYS </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> &CELL</span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> ABC [angstrom] 8.924 8.924 8.924</span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> ALPHA_BETA_GAMMA [deg] 90 90 90 </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> PERIODIC XYZ </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> SYMMETRY CUBIC </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> &END CELL </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> &TOPOLOGY </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> COORD_FILE_FORMAT XYZ </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> COORD_FILE_NAME <a href="http://input.xyz" rel="nofollow" target="_blank" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Finput.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFNxoposfRyZZc-RlsGL3IiOCpPcw';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Finput.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFNxoposfRyZZc-RlsGL3IiOCpPcw';return true;">input.xyz</a> </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> &END TOPOLOGY </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> &KIND Ne </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> ELEMENT Ne </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> BASIS_SET DZVP-MOLOPT-SR-GTH </span> </p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> POTENTIAL GTH-PBE-q8 </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> &END KIND </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span> &END SUBSYS </span></p>
<p style="font-size:11px;line-height:normal;font-family:Menlo"><span>&END FORCE_EVAL </span></p><p style="font-size:11px;line-height:normal;font-family:Menlo"><span><br></span></p><p style="font-size:11px;line-height:normal;font-family:Menlo"><span><br></span></p><p style="font-size:11px;line-height:normal;font-family:Menlo"><span><br></span></p><p style="font-size:11px;line-height:normal;font-family:Menlo"><span>Best,</span></p><p style="font-size:11px;line-height:normal;font-family:Menlo"><span>Xiaoming Wang</span></p></div></div></blockquote></div></div></blockquote></div></div>