<div dir="ltr">Dear Juerg,<div> Thanks a lot for your reply. The appended file is smaller (84 atoms), and I got the same ‘ CPASSERT failed’ after the calculation. Maybe you can have a try and reproduce the error this time. By the way, if it is not easy to solve the problem, then is there any other way to get ELF according to some outputs else of CP2K ?</div><div><br></div><div><div> Here is the result of calculation:</div><div><br></div><div> ELF_S1</div><div><br></div><div> *******************************************************************************</div><div> * ___ *</div><div> * / \ *</div><div> * [ABORT] *</div><div> * \___/ CPASSERT failed *</div><div> * | *</div><div> * O/| *</div><div> * /| | *</div><div> * / \ pw/realspace_grid_cube.F:144 *</div><div> *******************************************************************************</div><div><br></div><div><br></div><div> ===== Routine Calling Stack =====</div><div><br></div><div> 8 pw_to_cube</div><div> 7 qs_scf_post_elf</div><div> 6 scf_post_calculation_gpw</div><div> 5 qs_energies</div><div> 4 qs_forces</div><div> 3 velocity_verlet</div><div> 2 qs_mol_dyn_low</div><div> 1 CP2K</div><div> Best regards!</div><br>在 2019年1月4日星期五 UTC+8上午12:52:20，jgh写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi
<br>
<br>a simple file with MD and writing ELF cube files works.
<br>Can you simplify your example (smaller, less options, etc)
<br>so that we can try to reproduce the error?
<br>
<br>regards
<br>
<br>Juerg
<br>
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<br>From: "yujia Xu"
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<br>Date: 12/22/2018 04:24PM
<br>Subject: [CP2K:11080] Error： CPASSERT failed when printing ELF cube
<br>
<br>Dear CP2K users,
<br>Hello!
<br>I am running a MD type and want to print ELF cube file. I added the section &ELF_CUBE on the section of FOECE_EVAL, however always got that error " CPASSERT failed ,pw/realspace_grid_cube.F:144" .My system contains
<br>224 atoms with copper and nitrogen, and previous calculation worked out very well .
<br>Here are my input and output files. Anyone could give me some advises?
<br>Best regards!
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<br>[attachment "CuN.inp" removed by Jürg Hutter/at/UZH]
<br>[attachment "CuN_out.rar" removed by Jürg Hutter/at/UZH]
<br></blockquote></div></div>