<div dir="ltr"><p class="MsoNormal" align="left" style="margin:0cm 0cm 0.0001pt"><font face="tahoma, sans-serif" style=""><span lang="EN-US" style="">Hi all,</span><span lang="EN-US" style=""></span></font></p>
<p class="MsoNormal" align="left" style="margin:0cm 0cm 0.0001pt"><span lang="EN-US" style=""><font face="tahoma, sans-serif"> </font></span></p>
<p class="MsoNormal" align="left" style="margin:0cm 0cm 0.0001pt"><font face="tahoma, sans-serif"><span lang="EN-US" style="">According to the manual, units for
PW_CUTOFF and GK_CUTOFF are [a.u.^-1]. I am still puzzled by the question of
how I should convert a cutoff energy of 80 Ry to that can be accepted by
PW_CUTOFF in CP2K. </span><span lang="EN-US" style=""></span></font></p>
<p class="MsoNormal" align="left" style="margin:0cm 0cm 0.0001pt"><span lang="EN-US" style=""><font face="tahoma, sans-serif"> </font></span></p>
<p class="MsoNormal" align="left" style="margin:0cm 0cm 0.0001pt"><font face="tahoma, sans-serif"><span lang="EN-US" style="">I discussed it with </span><span lang="EN-US" style="color:rgb(31,31,31)">Dr. </span><span lang="EN-US" style="">Jürg Hutter, </span><span lang="EN-US" style="color:rgb(31,31,31)">but no definite answer was received.
Could anyone provide a clear answer?</span><span lang="EN-US" style=""></span></font></p><p class="MsoNormal" align="left" style="margin:0cm 0cm 0.0001pt"><span lang="EN-US" style="color:rgb(31,31,31)"><font face="tahoma, sans-serif"><br></font></span></p><p class="MsoNormal" align="left" style="margin:0cm 0cm 0.0001pt"><span lang="EN-US" style="color:rgb(31,31,31)"><font face="tahoma, sans-serif">Regards</font></span></p><p class="MsoNormal" align="left" style="margin:0cm 0cm 0.0001pt"><font face="tahoma, sans-serif" style="">Jibiao Li</font></p><table cellpadding="0" class="gmail-cf gmail-gJ" style="border-collapse:collapse;margin-top:0px;width:auto;font-size:14px;display:block"><tbody style="display:block"></tbody></table><div><font face="tahoma, sans-serif"><br></font></div><div><font face="tahoma, sans-serif"><span style="color:rgb(80,0,80)">&GLOBAL</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> PROJECT FCC_Copper</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> RUN_TYPE CELL_OPT</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> PRINT_LEVEL LOW</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)">&END GLOBAL</span><br style="color:rgb(80,0,80)"><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)">&FORCE_EVAL</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> METHOD SIRIUS</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> STRESS_TENSOR ANALYTICAL</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> &SUBSYS</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> &CELL</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> A 3.61 0.00 0.00</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> B 0.00 3.61 0.00</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> C 0.00 0.00 3.61</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> SYMMETRY CUBIC</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> PERIODIC XYZ</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> &END CELL</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> &COORD</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> Cu 0.000 0.000 0.000</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> Cu 0.000 1.805 1.805</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> Cu 1.805 0.000 1.805</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> Cu 1.805 1.805 0.000</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> &END COORD</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> &KIND Cu</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> POTENTIAL GTH-PBE-q11</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> &END KIND</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> &END SUBSYS</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> &PW_DFT</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> &CONTROL</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> VERBOSITY 2</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> &END CONTROL</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> &PARAMETERS</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> ELECTRONIC_STRUCTURE_METHOD pseudopotential</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> GK_CUTOFF ???</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> PW_CUTOFF ???</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> NUM_DFT_ITER 399</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> NGRIDK 10 10 10</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> &END PARAMETERS</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> &ITERATIVE_SOLVER</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> ENERGY_TOLERANCE 1e-5</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> NUM_STEPS 20</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> SUBSPACE_SIZE 4</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> &END ITERATIVE_SOLVER</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> &MIXER</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> BETA 0.3</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> TYPE BROYDEN2</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> &END MIXER</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> &END PW_DFT</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> &DFT</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> &XC</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> &XC_FUNCTIONAL</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> &GGA_X_PBE</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> &END GGA_X_PBE</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> &GGA_C_PBE</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> &END GGA_C_PBE</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> &END XC_FUNCTIONAL</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> &END XC</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> &END DFT</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)">&END FORCE_EVAL</span><br style="color:rgb(80,0,80)"><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)">&MOTION</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> &CELL_OPT</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> MAX_ITER 200</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> OPTIMIZER BFGS</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> KEEP_SYMMETRY .TRUE.</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)"> &END CELL_OPT</span><br style="color:rgb(80,0,80)"><span style="color:rgb(80,0,80)">&END MOTION</span><br></font><div><br></div></div></div>
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