<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=utf-8"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="EN-US" link="blue" vlink="purple"> <div class="WordSection1"> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Hi Jiapeng<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">I am afraid that is not possible.<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Matthias<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p> <p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> cp...@googlegroups.com <...@googlegroups.com> <b>On Behalf Of </b>Jiapeng Liu<br> <b>Sent:</b> Montag, 25. November 2019 05:44<br> <b>To:</b> cp2k <...@googlegroups.com><br> <b>Subject:</b> Re: [CP2K:12536] Unable to converge for perovskite calculation<o:p></o:p></span></p> <p class="MsoNormal"><o:p> </o:p></p> <div> <p class="MsoNormal">Dear Matthias,<o:p></o:p></p> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal">Thank you very much. I used a larger cell and it converged successfully. May I ask you another question that is it possible to use CP2K to conduct a small cell calculation with no KPOINTS as in my previous case. Since I run the test in my desktop, too many atoms are not manageable. Thank you.<o:p></o:p></p> </div> <div> <p class="MsoNormal"><o:p> </o:p></p> </div> <div> <p class="MsoNormal">Regards,<o:p></o:p></p> </div> <div> <p class="MsoNormal">Jiapeng<br> <br> On Monday, November 25, 2019 at 1:00:08 AM UTC+8, Matthias Krack wrote:<o:p></o:p></p> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB">Hi</span><span lang="DE"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB"> </span><span lang="DE"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB">That result is not a surprise, since you did not follow my first and most important suggestion which was to employ multiple unit cells.</span><span lang="DE"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB"> </span><span lang="DE"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="DE">Matthias<o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="DE"> <o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><b><span lang="DE">Von:</span></b><span lang="DE"> <a href="javascript:" target="_blank">c...@googlegroups.com</a> <<a href="javascript:" target="_blank">c...@googlegroups.com</a>> <b>Im Auftrag von </b>Jiapeng Liu<br> <b>Gesendet:</b> Sonntag, 24. </span><span lang="EN-GB">November 2019 15:42<br> <b>An:</b> cp2k <<a href="javascript:" target="_blank">c...@googlegroups.com</a>><br> <b>Betreff:</b> Re: [CP2K:12534] Unable to converge for perovskite calculation</span><span lang="DE"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB"> </span><span lang="DE"><o:p></o:p></span></p> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB">Dear Matthias,</span><span lang="DE"><o:p></o:p></span></p> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB"> </span><span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB">Thank you for your reply. I tried with higher smearing temperature (600K) together with the default GPW method, the scf calculation accelerates with a short time. However, the scf still does not converge and the energy does not decrease monotonically. The energy just oscillates. I am not sure if this is normal? Also, does higher smearing temperature (600K) affect the final energy? Thank you.</span><span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB"><br> On Friday, November 22, 2019 at 4:47:13 PM UTC+8, Matthias Krack wrote:</span><span lang="DE"><o:p></o:p></span></p> <blockquote style="border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt"> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB" style="color:#1F497D">Hi</span><span lang="DE"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB" style="color:#1F497D"> </span><span lang="DE"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB" style="color:#1F497D">Without k points you will need a larger simulation cell, i.e. multiple unit cells, e.g. 4x4x2. A larger electronic temperature for the smearing might also help initially. With a larger cutoff, it might also be possible to use the default GPW method instead of GAPW in the beginning. </span><span lang="DE"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB" style="color:#1F497D"> </span><span lang="DE"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB" style="color:#1F497D">Matthias</span><span lang="DE"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB" style="color:#1F497D"> </span><span lang="DE"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><b>From:</b> <a href="mailto:c...@googlegroups.com">c...@googlegroups.com</a> <<a href="mailto:c...@googlegroups.com">c...@googlegroups.com</a>> <b>On Behalf Of </b>Jiapeng Liu<br> <b>Sent:</b> Freitag, 22. November 2019 01:47<br> <b>To:</b> cp2k <<a href="mailto:c...@googlegroups.com">c...@googlegroups.com</a>><br> <b>Subject:</b> [CP2K:12529] Unable to converge for perovskite calculation<span lang="DE"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <span lang="DE"><o:p></o:p></span></p> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Dear CP2K users,<span lang="DE"><o:p></o:p></span></p> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">I repost the problem with the expectation that anyone can help me to solve this. I would like to perform the DFT+U calculations for a small perovskite cubic cell, which contains 10 atoms in total. As a first step suggested by this group, I conduct the DFT without U firstly. However, the scf fails to converge even after 3 outer scf each with 200 steps. I am quite confused about this. Can anyone help me with this, your suggestions or advice are significantly appreciated. Thank you. Following is the input file<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <span lang="DE"><o:p></o:p></span></p> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">!*************************GLOBAL SETTINGS**********************************<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">&GLOBAL<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> PRINT_LEVEL LOW<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> PROJECT_NAME LCTN_exsolution<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> RUN_TYPE CELL_OPT<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> SAVE_MEM T<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">&END GLOBAL<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">!*************************MOTION SETTINGS**********************************<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">&MOTION<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &CELL_OPT<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> OPTIMIZER LBFGS<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> TYPE DIRECT_CELL_OPT<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &END CELL_OPT<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">&END MOTION<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">!************************FORCE_EVAL SETTINGS********************************<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">&FORCE_EVAL<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> STRESS_TENSOR ANALYTICAL<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> METHOD QS<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">!********************FORCE_EVAL -> DFT SETTINGS*****************************<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &DFT<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> BASIS_SET_FILE_NAME BASIS_MOLOPT<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> POTENTIAL_FILE_NAME GTH_POTENTIALS<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> UKS T<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> CHARGE 0<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> MULTIPLICITY 2<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">! PLUS_U_METHOD LOWDIN<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">!****************FORCE_EVAL -> DFT -> SCF SETTINGS**************************<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &SCF<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> ADDED_MOS 100<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> MAX_SCF 200<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> EPS_SCF 1.0E-6<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> SCF_GUESS RESTART<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &DIAGONALIZATION T<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> ALGORITHM STANDARD<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &END DIAGONALIZATION<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <span lang="DE">&OUTER_SCF<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="DE"> EPS_SCF 1.0E-5<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="DE"> </span>MAX_SCF 5<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &END OUTER_SCF<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &SMEAR T<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> METHOD FERMI_DIRAC<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> ELECTRONIC_TEMPERATURE [K] 300<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &END SMEAR<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &MIXING T<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> METHOD BROYDEN_MIXING<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> ALPHA 0.4<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> BETA [bohr^-1] 2<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> NMIXING 5<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> NBUFFER 8<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &END MIXING<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &END SCF<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">!****************FORCE_EVAL -> DFT -> QS SETTINGS***************************<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &QS<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> EPS_DEFAULT 1.0E-12<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> EXTRAPOLATION USE_GUESS<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> METHOD GAPW<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &END QS<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">!***************FORCE_EVAL -> DFT -> GRID SETTINGS**************************<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &MGRID<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> NGRIDS 5<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> CUTOFF [Ry] 600<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> REL_CUTOFF [Ry] 60<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &END MGRID<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">!*****************FORCE_EVAL -> DFT -> XC SETTINGS**************************<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &XC<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> FUNCTIONAL_ROUTINE NEW<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &XC_FUNCTIONAL PBE<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &END XC_FUNCTIONAL<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &END XC<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">!***************FORCE_EVAL -> DFT -> POISSON SETTINGS************************<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &POISSON<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> POISSON_SOLVER PERIODIC<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> PERIODIC XYZ<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &END POISSON<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &END DFT<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">!********************FORCE_EVAL -> SUBSYS SETTINGS***************************<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &SUBSYS<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &CELL<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <span lang="DE">ABC [angstrom] 3.857 3.857 7.714<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="DE"> ALPHA_BETA_GAMMA [deg] 90 90 90<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="DE"> </span>PERIODIC XYZ<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> MULTIPLE_UNIT_CELL 1 1 1<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &END CELL<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &KIND La<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> ELEMENT La<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> BASIS_SET DZVP-MOLOPT-SR-GTH<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> POTENTIAL GTH-PBE-q11<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &END KIND<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &KIND Ca<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> ELEMENT Ca<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> BASIS_SET DZVP-MOLOPT-SR-GTH<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> POTENTIAL GTH-PBE-q10<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &END KIND<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &KIND Ti<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> ELEMENT Ti<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> BASIS_SET DZVP-MOLOPT-SR-GTH<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> POTENTIAL GTH-PBE-q12<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">! MAGNETIZATION 3.0<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &END KIND<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &KIND Ni<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> ELEMENT Ni<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> BASIS_SET DZVP-MOLOPT-SR-GTH<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> POTENTIAL GTH-PBE-q18<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">! MAGNETIZATION 3.0<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="FR-CH">! &DFT_PLUS_U T</span><span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="FR-CH">! L 2</span><span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">! U_MINUS_J [eV] 6.4<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">! &END DFT_PLUS_U<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &END KIND<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &KIND O<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> ELEMENT O<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> BASIS_SET DZVP-MOLOPT-SR-GTH<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> POTENTIAL GTH-PBE-q6<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &END KIND<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &TOPOLOGY<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> COORD_FILE_NAME <span lang="DE"><a href="http://lctn_112.xyz" target="_blank"><span lang="EN-US">lctn_112.xyz</span></a><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> COORD_FILE_FORMAT XYZ<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> MULTIPLE_UNIT_CELL 1 1 1<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &END TOPOLOGY<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &END SUBSYS<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">!********************FORCE_EVAL -> PRINT SETTINGS****************************<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &PRINT<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &FORCES ON<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &END FORCES<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> &END PRINT<span lang="DE"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">&END FORCE_EVAL<span lang="DE"><o:p></o:p></span></p> </div> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <span lang="DE"><o:p></o:p></span></p> </div> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">-- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:c...@googlegroups.com">c...@googlegroups.com</a>.<br> To view this discussion on the web visit <span lang="DE"><a href="https://groups.google.com/d/msgid/cp2k/3fec0ca8-ab49-4fa2-9e9f-dde0988af57c%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank"><span lang="EN-US">https://groups.google.com/d/msgid/cp2k/3fec0ca8-ab49-4fa2-9e9f-dde0988af57c%40googlegroups.com</span></a></span>.<span lang="DE"><o:p></o:p></span></p> </div> </div> </blockquote> </div> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="EN-GB">-- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to </span><span lang="DE"><a href="javascript:" target="_blank"><span lang="EN-GB">cp2k+unsu...@googlegroups.com</span></a></span><span lang="EN-GB">.<br> To view this discussion on the web visit </span><span lang="DE"><a href="https://groups.google.com/d/msgid/cp2k/4ab70dea-43f7-40e2-aa10-0657b4869474%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank"><span lang="EN-GB">https://groups.google.com/d/msgid/cp2k/4ab70dea-43f7-40e2-aa10-0657b4869474%40googlegroups.com</span></a></span><span lang="EN-GB">.</span><span lang="DE"><o:p></o:p></span></p> </div> </div> </blockquote> </div> </div> <p class="MsoNormal">-- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsu...@googlegroups.com">cp2k+unsu...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/786a92d4-1a10-45f1-8709-7d6e1c91e782%40googlegroups.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/786a92d4-1a10-45f1-8709-7d6e1c91e782%40googlegroups.com</a>.<o:p></o:p></p> </div> </body> </html>