<div class="gmail_quote">Hello, I was trying to run my first cp2k calculation but I got this error that I don't understand. What is screening? Why should I use this section if nobody explicitly use it?<div><br></div><div>
This is the output error:</div>
<div>-------------------------------------------------------------------------------------------------------------------</div><div><div> *** 09:56:41 ERRORL2 in input_section_types:section_vals_val_get ***</div>
<div> *** processor 0 err=-300 section SCREENING is required, and needed ***</div><div> *** but was not found ***</div><div> *</div><div><br></div><div> ===== Routine Calling Stack =====</div>
<div><br></div><div> 3 hfx_create</div><div> 2 quickstep_create_force_env</div><div> 1 CP2K</div><div> CP2K| section SCREENING is required, and needed but was not found</div><div> CP2K| Abnormal program termination, stopped by process number: 0</div>
<div> CP2K| section SCREENING is required, and needed but was not found</div><div> CP2K| Abnormal program termination, stopped by process number 1</div></div><div><br></div><div><div>[node001:13249] 3 more processes have sent help message help-mpi-api.txt / mpi-abort</div>
<div>[node001:13249] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages</div></div><div>---------------------------------------------------------------------------------------------------------------------</div>
<div><br></div><div>Here is my input file:</div><div><div>-------------------------------------------------------------------------------------------------------------------</div>
<div><div><div>&FORCE_EVAL</div><div> METHOD Quickstep</div><div> &DFT</div><div> CHARGE 0</div><div> MULTIPLICITY 1</div><div> BASIS_SET_FILE_NAME /cp2k/tests/QS/GTH_BASIS_SETS</div>
<div> POTENTIAL_FILE_NAME /cp2k/tests/QS/GTH_POTENTIALS</div><div> &QS</div><div> METHOD GPW</div><div> &END QS</div><div> &PRINT</div><div> &END PRINT</div><div> &SCF</div><div>
SCF_GUESS RESTART</div><div> &PRINT</div><div> &RESTART</div><div> FILENAME=cp2k.restart</div><div> &EACH</div><div> QS_SCF 2</div><div> &END</div><div>
&END</div><div> &END</div><div> MAX_SCF 30</div><div> &END SCF</div><div> &XC</div><div> &XC_FUNCTIONAL PBE0</div><div> &END XC_FUNCTIONAL</div><div> &END XC</div>
<div> &END DFT</div><div> &SUBSYS</div><div> &CELL</div><div> ABC 20.000 20.000 20.000</div><div> PERIODIC XYZ</div><div> &END CELL</div><div> &COORD</div><div>C 5.496030 6.498640 2.423850</div>
<div>H 6.128080 7.242570 2.072940</div></div><div><div>C 4.132780 6.694390 2.673640</div><div>C 3.347140 5.604300 3.139680</div><div>C 3.899100 4.408700 3.467060</div><div>C 5.292940 4.208120 3.378100</div>
<div>C 5.973580 5.314260 2.871690</div><div>N 3.543740 7.896450 2.284110</div><div>H 2.302990 5.612240 3.307130</div><div>H 3.254200 3.621870 3.746590</div><div>C 5.960980 3.038380 3.799240</div>
<div>O 7.309000 5.341300 2.802650</div><div>C 7.975360 4.255030 3.272800</div><div>C 7.401540 3.081380 3.775050</div><div>C 5.186260 2.016130 4.532740</div><div>O 9.408020 4.291230 3.301730</div>
<div>H 8.188880 2.319090 4.147150</div><div>C 4.351710 9.116860 2.112760</div><div>C 2.221370 8.242150 2.878900</div><div>H 1.705730 9.065660 2.398550</div><div>H 1.568600 7.468050 2.903130</div>
<div>H 2.340000 8.430700 3.945610</div><div>H 4.851860 9.501100 3.009240</div><div>H 5.159960 9.048070 1.369720</div><div>H 3.798010 9.942260 1.719760</div><div>F 4.217760 1.519430 3.837250</div>
<div>F 5.974580 1.034370 5.017870</div><div>F 4.738800 2.621360 5.606900</div><div> &END COORD</div><div> &KIND H</div><div> BASIS_SET TZV2P-GTH</div><div> POTENTIAL GTH-PBE-q1</div><div>
&END KIND</div><div> &KIND C</div><div> BASIS_SET TZV2P-GTH</div><div> POTENTIAL GTH-PBE-q4</div><div> &END KIND</div><div> &KIND N</div><div> BASIS_SET TZV2P-GTH</div><div> POTENTIAL GTH-PBE-q5</div>
<div> &END KIND</div><div> &KIND O</div><div> BASIS_SET TZV2P-GTH</div><div> POTENTIAL GTH-PBE-q6</div><div> &END KIND</div><div> &KIND F</div><div> BASIS_SET TZV2P-GTH</div><div>
POTENTIAL GTH-PBE-q7</div><div> &END KIND</div><div> &END SUBSYS</div><div>&END FORCE_EVAL</div><div>&GLOBAL</div><div> PROJECT_NAME Coumarin</div><div> PRINT_LEVEL MEDIUM</div><div> RUN_TYPE ENERGY</div>
<div> ECHO_INPUT</div><div>&END GLOBAL</div></div><div>-------------------------------------------------------------------------------------------------------------------</div><div><br></div>
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