<div dir="ltr">Hi Juerg,<div> </div><div>Yes, that's the problem!! LSD works for CHARGE -1. I just wonder why the results of ROKS and LSD are different. I am going to use SIC which needs ROKS calculations.</div><div>Btw, I also checked CHARGE +1, ROKS works in this case!</div><div> </div><div> </div><div>Best, On Friday, February 23, 2018 at 10:25:59 AM UTC-5, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi maybe the problem is related with ROKS? Try to run with LSD to see if the problem persists. Juerg -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="Lyu7TH1-AgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="Lyu7TH1-AgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> wrote: ----- To: cp2k <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="Lyu7TH1-AgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> From: Xiaoming Wang Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="Lyu7TH1-AgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 02/23/2018 04:14PM Subject: [CP2K:10027] Re: charged solid Dear Vladimir, 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. Followings are part of the output: DFT| Spin restricted open Kohn-Sham calculation ROKS DFT| Multiplicity 2 DFT| Number of spin states 2 DFT| Charge -1 DFT| Self-interaction correction (SIC) NO DFT| Cutoffs: density 1.000000E-10 DFT| gradient 1.000000E-10 DFT| tau 1.000000E-10 DFT| cutoff_smoothing_range 0.000000E+00 DFT| XC density smoothing NONE DFT| XC derivatives PW ------ Spin 1 Number of electrons: 129 Number of occupied orbitals: 129 Number of molecular orbitals: 129 Spin 2 Number of electrons: 128 Number of occupied orbitals: 128 Number of molecular orbitals: 128 Number of orbital functions: 416 Number of independent orbital functions: 416 ------ Integrated absolute spin density : 0.0000000000 Ideal and single determinant S**2 : 0.750000 0.750000 !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Spin moment Net charge 1 Ne 1 8.000 4.000 4.000 0.000 0.000 2 Ne 1 8.000 4.000 4.000 0.000 -0.000 3 Ne 1 8.000 4.000 4.000 0.000 -0.000 4 Ne 1 8.000 4.000 4.000 0.000 -0.000 5 Ne 1 8.000 4.000 4.000 0.000 -0.000 6 Ne 1 8.000 4.000 4.000 0.000 0.000 7 Ne 1 8.000 4.000 4.000 0.000 -0.000 8 Ne 1 8.000 4.000 4.000 0.000 -0.000 9 Ne 1 8.000 4.000 4.000 0.000 -0.000 10 Ne 1 8.000 4.000 4.000 0.000 0.000 11 Ne 1 8.000 4.000 4.000 0.000 0.000 12 Ne 1 8.000 4.000 4.000 0.000 0.000 13 Ne 1 8.000 4.000 4.000 0.000 -0.000 14 Ne 1 8.000 4.000 4.000 0.000 -0.000 15 Ne 1 8.000 4.000 4.000 0.000 -0.000 16 Ne 1 8.000 4.000 4.000 0.000 -0.000 17 Ne 1 8.000 4.000 4.000 0.000 -0.000 18 Ne 1 8.000 4.000 4.000 0.000 0.000 19 Ne 1 8.000 4.000 4.000 0.000 -0.000 20 Ne 1 8.000 4.000 4.000 0.000 -0.000 21 Ne 1 8.000 4.000 4.000 0.000 0.000 22 Ne 1 8.000 4.000 4.000 0.000 0.000 23 Ne 1 8.000 4.000 4.000 0.000 -0.000 24 Ne 1 8.000 4.000 4.000 0.000 0.000 25 Ne 1 8.000 4.000 4.000 0.000 0.000 26 Ne 1 8.000 4.000 4.000 0.000 0.000 27 Ne 1 8.000 4.000 4.000 0.000 0.000 28 Ne 1 8.000 4.000 4.000 0.000 0.000 29 Ne 1 8.000 4.000 4.000 0.000 0.000 30 Ne 1 8.000 4.000 4.000 0.000 0.000 31 Ne 1 8.000 4.000 4.000 0.000 -0.000 32 Ne 1 8.000 4.000 4.000 0.000 0.000 Total Charge 0.000 !-----------------------------------------------------------------------------! Best, Xiaoming Wang On Friday, February 23, 2018 at 10:07:11 AM UTC-5, Vladimir Rybkin wrote: Dear Xiaoming, 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. Yours, Vladimir пятница, 23 февраля 2018 г., 15:52:57 UTC+1 пользователь Xiaoming Wang написал: Hello, 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? My input &GLOBAL PROJECT_NAME neon RUN_TYPE ENERGY PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS CHARGE -1.0 ROKS &MGRID CUTOFF 1000 &END MGRID &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &SCF MAX_SCF 20 EPS_SCF 1.0e-6 CHOLESKY INVERSE SCF_GUESS ATOMIC &OT ROTATION PRECONDITIONER FULL_SINGLE_INVERSE ENERGY_GAP 0.001 &END OT &OUTER_SCF EPS_SCF 1.0e-6 MAX_SCF 50 &END OUTER_SCF &END SCF &END DFT &SUBSYS &CELL ABC [angstrom] 8.924 8.924 8.924 ALPHA_BETA_GAMMA [deg] 90 90 90 PERIODIC XYZ SYMMETRY CUBIC &END CELL &TOPOLOGY COORD_FILE_FORMAT XYZ COORD_FILE_NAME <a href="http://input.xyz" target="_blank" rel="nofollow" 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> &END TOPOLOGY &KIND Ne ELEMENT Ne BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q8 &END KIND &END SUBSYS &END FORCE_EVAL Best, Xiaoming Wang -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/optout</a>. </blockquote></div></div>