<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">Yes, you may set that environment variable in your .bashrc file or each time when you launch a CP2K job (which would overwrite the actual definition in .bashrc). As you like. Finally, check the CP2K output file, if it has had the desired effect.<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>Tianshu Jiang in Beijing<br> <b>Sent:</b> Montag, 17. September 2018 10:00<br> <b>To:</b> cp2k <...@googlegroups.com><br> <b>Subject:</b> Re: [CP2K:10742] Re: How to accelerate the calculation of pdos ?<o:p></o:p></span></p> <p class="MsoNormal"><o:p> </o:p></p> <div> <p class="MsoNormal">Hi Krack,<o:p></o:p></p> <div> <p class="MsoNormal"><o:p> </o:p></p> <div> <p class="MsoNormal">Do you mean I should add a claim <span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">export OMP_NUM_THREADS=1</span> in my .bashrc or some else file ?<o:p></o:p></p> </div> <div> <p class="MsoNormal"><br> <span style="font-family:"MS Gothic"">在</span> 2018<span style="font-family:"MS Gothic"">年</span>9<span style="font-family:"MS Gothic"">月</span>16<span style="font-family:"MS Gothic"">日星期日</span> UTC+8<span style="font-family:"MS Gothic"">下午</span>11:15:20<span style="font-family:"MS Gothic"">，</span>Matthias Krack<span style="font-family:"MS Gothic"">写道：</span><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="DE-CH">Hi<o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="DE-CH"> <o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="DE-CH">I suggest that you ask one of your sysadmins or an experienced user of your cluster system how to launch a CP2K job properly using the desired resources, especially if you did not understand my hints.<o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="DE-CH"> <o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="FR-CH">Matthias</span><span lang="DE-CH"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="FR-CH"> </span><span lang="DE-CH"><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">cp...@googlegroups.com</a> <<a href="javascript:" target="_blank">cp...@googlegroups.com</a>> <b>Im Auftrag von </b>Tianshu Jiang in Beijing<br> <b>Gesendet:</b> Sonntag, 16. </span><span lang="FR-CH">September 2018 08:58<br> <b>An:</b> cp2k <<a href="javascript:" target="_blank">cp...@googlegroups.com</a>><br> <b>Betreff:</b> Re: [CP2K:10738] Re: How to accelerate the calculation of pdos ?</span><span lang="DE-CH"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="FR-CH"> </span><span lang="DE-CH"><o:p></o:p></span></p> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="FR-CH" style="font-size:13.5pt;font-family:"Georgia",serif">Hi, Krack </span><span lang="DE-CH"><o:p></o:p></span></p> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="FR-CH" style="font-size:13.5pt;font-family:"Georgia",serif">Thanks for your patience ! </span><span lang="DE-CH"><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" style="font-size:13.5pt;font-family:"Georgia",serif">How should I use more cores to </span><span lang="FR-CH" style="font-size:13.5pt">accelerate the calculation in cp2k inputfile ? Should I add some more statement ?</span><span lang="FR-CH" style="font-size:13.5pt;font-family:"Georgia",serif"><br> </span><span lang="FR-CH"><br> </span><span style="font-family:"MS Gothic"">在</span><span lang="FR-CH"> 2018</span><span style="font-family:"MS Gothic"">年</span><span lang="FR-CH">9</span><span style="font-family:"MS Gothic"">月</span><span lang="FR-CH">14</span><span style="font-family:"MS Gothic"">日星期五</span><span lang="FR-CH"> UTC+8</span><span style="font-family:"MS Gothic"">下午</span><span lang="FR-CH">3:27:21</span><span style="font-family:"MS Gothic"">，</span><span lang="FR-CH">Matthias Krack</span><span style="font-family:"MS Gothic"">写道：</span><span lang="DE-CH"><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-CH"><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-CH"><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">As reported in the CP2K output headers</span><span lang="DE-CH"><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-CH"><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="font-family:Consolas;color:#1F497D">GLOBAL| Total number of message passing processes 1</span><span lang="DE-CH"><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="font-family:Consolas;color:#1F497D">GLOBAL| Number of threads for this process 36</span><span lang="DE-CH"><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-CH"><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">both runs were not MPI parallel and only OpenMP parallel using the same resources, i.e. one MPI process and 36 OpenMP threads. Thus it is not surprising that you observed no acceleration, since you used the same resources. Moreover, the use of more than 8 threads per (MPI) process is rarely beneficial for CP2K runs and will result rather in a slowdown than a speedup. You have to launch the runs properly, e.g. using something like “mpiexec –n 12 cp2k.popt” which depends, of course, on your installation. If you are using a cp2k.psmp executable, then you should set in addition “export OMP_NUM_THREADS=1”.</span><span lang="DE-CH"><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-CH"><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="EN-GB" style="font-size:10.0pt;color:#1F497D"> </span><span lang="DE-CH"><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-CH"><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:cp...@googlegroups.com">cp...@googlegroups.com</a> <<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>> <b>On Behalf Of </b>Tianshu Jiang in Beijing<br> <b>Sent:</b> Freitag, 14. September 2018 03:50<br> <b>To:</b> cp2k <<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>><br> <b>Subject:</b> [CP2K:10729] Re: How to accelerate the calculation of pdos ?<span lang="DE-CH"><o:p></o:p></span></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="FR-CH"> </span><span lang="DE-CH"><o:p></o:p></span></p> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="FR-CH">Hi Krack, thanks for your reply.</span><span lang="DE-CH"><o:p></o:p></span></p> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="FR-CH">In the attachment, bilayerIso.out is the file output by 1 core and bilayerIsoPara.out is the file output by 12cores. </span><span lang="DE-CH"><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-CH">I have no idea where the problem is. <br> <br> </span><span style="font-family:"MS Gothic"">在</span><span lang="DE-CH"> 2018</span><span style="font-family:"MS Gothic"">年</span><span lang="DE-CH">9</span><span style="font-family:"MS Gothic"">月</span><span lang="DE-CH">12</span><span style="font-family:"MS Gothic"">日星期三</span><span lang="DE-CH"> UTC+8</span><span style="font-family:"MS Gothic"">下午</span><span lang="DE-CH">7:58:50</span><span style="font-family:"MS Gothic"">，</span><span lang="DE-CH">Matthias Krack</span><span style="font-family:"MS Gothic"">写道：</span><span lang="DE-CH"><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> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="DE-CH" style="font-size:10.0pt">Hi Tianshu Jiang<br> <br> without providing the CP2K output files of your 1-core and 12-cores runs, it is quite unlikely that you will get any reasonable hint from someone in this forum.<br> <br> Matthias</span><span lang="DE-CH"><br> <br> On Wednesday, 12 September 2018 04:41:07 UTC+2, Tianshu Jiang in Beijing wrote:<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> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="FR-CH" style="font-size:13.5pt;font-family:"Georgia",serif">Hi everyone in cp2k community,</span><span lang="DE-CH"><o:p></o:p></span></p> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="FR-CH"> </span><span lang="DE-CH"><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" style="font-size:13.5pt;font-family:"Georgia",serif">I am using cp2k to calculate the pdos of graphene, but the time spent to completing the calculation when I use 1 core and 12 cores is the same.</span><span lang="DE-CH"><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" style="font-size:18.0pt;font-family:"Georgia",serif">The version I compile is </span><span lang="FR-CH" style="font-size:13.5pt;font-family:"Georgia",serif">Linux-x86-64-gfortran, and I use cp2k.psmp to finish the job. </span><span lang="DE-CH"><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" style="font-size:13.5pt;font-family:"Georgia",serif">But from the *.out file I get that in both situation (1 core and 12 cores), the job finished after half an hour from beginning.</span><span lang="DE-CH"><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" style="font-size:13.5pt;font-family:"Georgia",serif">My question is how can I accelerate the calculation using parallel computing ?</span><span lang="DE-CH"><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"> </span><span lang="DE-CH"><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-CH" style="font-size:13.5pt;font-family:"Georgia",serif">The following is my inputfile. </span><span lang="FR-CH" style="font-size:13.5pt;font-family:"Georgia",serif">Thanks for your reply !</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <div style="border:solid #BBBBBB 1.0pt;padding:0cm 0cm 0cm 0cm;word-wrap:break-word"> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600">&GLOBAL</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> PROJECT trilayerABCIso</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> </span><span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600">RUN_TYPE ENERGY </span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> PRINT_LEVEL MEDIUM</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600">&END GLOBAL</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New""> </span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600">&FORCE_EVAL</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> METHOD Quickstep</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> &DFT</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> BASIS_SET_FILE_NAME BASIS_MOLOPT</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> POTENTIAL_FILE_NAME POTENTIAL</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New""> </span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> &POISSON</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> PERIODIC XYZ </span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> &END POISSON</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> </span><span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600">&SCF</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> SCF_GUESS ATOMIC</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> EPS_SCF 1.0E-6</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> MAX_SCF 300 </span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New""> </span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> # The following settings help with convergence:</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> </span><span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600">ADDED_MOS 100 </span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> CHOLESKY INVERSE</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> &SMEAR ON</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> METHOD FERMI_DIRAC</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> ELECTRONIC_TEMPERATURE [K] 300 </span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> &END SMEAR</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> &DIAGONALIZATION</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> ALGORITHM STANDARD</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> EPS_ADAPT 0.01</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> &END DIAGONALIZATION</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> &MIXING</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> METHOD BROYDEN_MIXING</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> </span><span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600">ALPHA 0.2 </span><span lang="DE-CH"><o:p></o:p></span></p> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> BETA 1.5</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> NBROYDEN 8</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> &END MIXING</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> &END SCF</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> </span><span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600">&XC</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> &XC_FUNCTIONAL PBE</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> &END XC_FUNCTIONAL</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> &END XC</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> &PRINT</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> &PDOS</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> # print all projected DOS available:</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> </span><span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600">NLUMO -1</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> # split the density by quantum number:</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> COMPONENTS</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> &END</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> &E_DENSITY_CUBE ON</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> STRIDE 1 1 1</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> &END E_DENSITY_CUBE</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> </span><span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600">&END PRINT</span><span lang="DE-CH"><o:p></o:p></span></p> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> &END DFT</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> </span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> &SUBSYS</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> &CELL</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> # create a hexagonal unit cell:</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> </span><span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600">ABC [angstrom] 2.4612 2.4612 26.72</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> ALPHA_BETA_GAMMA 90. </span><span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600">90. 60.</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> SYMMETRY HEXAGONAL</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> PERIODIC XYZ</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> # and replicate this cell (see text):</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> MULTIPLE_UNIT_CELL 6 6 1</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> &END CELL</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> &TOPOLOGY</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> # also replicate the topology (see text):</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> MULTIPLE_UNIT_CELL 6 6 1</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> &END TOPOLOGY</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> &COORD</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> SCALED</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> # ABC stacked</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> </span><span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600">C 1./3 1./3 0.</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> C 0. 3./3 0.</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> C 1./3 1./3 1./8</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> C 2./3 2./3 1./8</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> C 2./3 2./3 2./8</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> C 3./3 0. 2./8</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> &END</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> &KIND C</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> ELEMENT C</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> BASIS_SET TZVP-MOLOPT-GTH</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> POTENTIAL GTH-PADE-q4</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> &END KIND</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="DE-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> </span><span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600">&END SUBSYS</span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> </span><span lang="DE-CH"><o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600">&END FORCE_EVAL</span><span lang="DE-CH"><o:p></o:p></span></p> </div> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> </span><span lang="DE-CH"><o:p></o:p></span></p> </div> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Courier New";color:#666600"> </span><span lang="DE-CH"><o:p></o:p></span></p> </div> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;background:#FAFAFA"> <span lang="FR-CH" style="font-size:10.0pt;font-family:"Georgia",serif"> </span><span lang="DE-CH"><o:p></o:p></span></p> </div> </div> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;margin-bottom:12.0pt"><span lang="FR-CH"> </span><span lang="DE-CH"><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"> </span><span lang="DE-CH"><o:p></o:p></span></p> </div> </div> </blockquote> </div> </blockquote> </div> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span lang="FR-CH">-- <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+u...@googlegroups.com">cp2k+u...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>.<br> Visit this group at </span><span lang="DE-CH"><a href="https://groups.google.com/group/cp2k" target="_blank"><span lang="FR-CH">https://groups.google.com/group/cp2k</span></a></span><span lang="FR-CH">.<br> For more options, visit 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