<div dir="ltr">Hi, jgh<div> </div><div>Thanks for your reply ! </div><div>Do you mean that I cannot do such a calculation using the current CP2K version ? Or I need to change the position of all k-points ? </div><div>Waiting for your more detailed response.</div><div> </div><div>Meanwhile, I also have interest in defective graphene. But in mu calculation in CP2K, if I use a supercell to calculate the band structure of graphene, </div><div>the SCF doesn't converge. I have found a paper relating the calculation of band structure in graphene and h-BN, but the code they use is VASP. </div><div>Their simulation also select a supercell and a 12*12*1 k-mesh.</div><div>I want to know does there exists the corresponding setting in CP2K ? How should I find ? </div><div> </div><div>I would appreciate your patient reply !</div><div> 在 2018年7月12日星期四 UTC+8下午3:14:31，jgh写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi this is still a rather untested option in CP2K. It might well be that for non-cubic cells there are still problems with the definition of k-point paths. This is especially true for older versions (pre 5.1). You can try to compare to the results if you use the special points in the SCF settings. regards Juerg Hutter -------------------------------------------------------------- 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="FJ3EBLaBAwAJ" 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="FJ3EBLaBAwAJ" 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="FJ3EBLaBAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> From: "Tianshu Jiang in Beijing" Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="FJ3EBLaBAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 07/11/2018 08:53AM Subject: [CP2K:10502] Something confusing in the calculation of bilayer graphene Hi everyone, I have been trying to calculate the band structure of bilayer graphene using CP2k 4.1. The input file follow the tutorial band structure of graphene , and is listed in the following &GLOBAL PROJECT twoLayerGraphBS_z18 RUN_TYPE ENERGY PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL &POISSON PERIODIC XYZ &END POISSON &QS EXTRAPOLATION USE_GUESS &END QS &SCF SCF_GUESS ATOMIC EPS_SCF 1.0E-6 MAX_SCF 300 ADDED_MOS 2 &SMEAR ON METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE [K] 300 &END SMEAR &DIAGONALIZATION ALGORITHM STANDARD EPS_ADAPT 0.01 &END DIAGONALIZATION &MIXING METHOD BROYDEN_MIXING ALPHA 0.2 BETA 1.5 NBROYDEN 8 &END MIXING &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &KPOINTS SCHEME MONKHORST-PACK 3 3 1 SYMMETRY OFF WAVEFUNCTIONS REAL FULL_GRID .TRUE. PARALLEL_GROUP_SIZE 0 &BAND_STRUCTURE ADDED_MOS 6 FILE_NAME <a href="http://graph_z18.bs" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fgraph_z18.bs\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGlUvtDGXr18asmz-7S1wFKwwwNew';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fgraph_z18.bs\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGlUvtDGXr18asmz-7S1wFKwwwNew';return true;">graph_z18.bs</a> &KPOINT_SET UNITS CART_BOHR SPECIAL_POINT 0.0 0.0 0.0 SPECIAL_POINT 1./2. 0.0 0.0 SPECIAL_POINT 2./3. 1./3. 0.0 SPECIAL_POINT 0.0 0.0 0.0 NPOINTS 80 &END &END BAND_STRUCTURE &END KPOINTS &PRINT &E_DENSITY_CUBE ON STRIDE 1 1 1 &END E_DENSITY_CUBE &END PRINT &END DFT &SUBSYS &CELL ABC [angstrom] 2.4612 2.4612 21.0 ALPHA_BETA_GAMMA 90. 90. 60. SYMMETRY HEXAGONAL PERIODIC XYZ MULTIPLE_UNIT_CELL 1 1 1 &END CELL &TOPOLOGY MULTIPLE_UNIT_CELL 1 1 1 &END TOPOLOGY &COORD SCALED C 1./3. 1./3. 0. C 2./3. 2./3. 0. C 2./3. 2./3. 1./6. C 3./3. 3./3. 1./6. &END &KIND C ELEMENT C BASIS_SET TZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q4 &END KIND &END SUBSYS &END FORCE_EVAL And the band structure I plotted is as follows The k-point path I choose is : \gamma->M->K->\gamma. There should not exist band gap near the point K and the profile of the line near point K should be parabola. Does anyone know where is the problem in my calculation setting ? Thanks for any kind response ! -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="FJ3EBLaBAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="FJ3EBLaBAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/group/cp2k</a>. 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>