In addition to above: I have added to the cp2k.py send function a flush, i.e. : <div><br /><div><p style="margin: 0px; font-width: normal; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><font size="2"><span style="font-variant-ligatures: no-common-ligatures;"> self._child.stdin.write(line + </span><span style="font-variant-ligatures: no-common-ligatures; color: rgb(251, 30, 255);">'</span><span style="font-variant-ligatures: no-common-ligatures; color: rgb(254, 215, 216);">\n</span><span style="font-variant-ligatures: no-common-ligatures; color: rgb(251, 30, 255);">'</span><span style="font-variant-ligatures: no-common-ligatures;">)</span></font></p> <p style="margin: 0px; font-width: normal; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"><font size="2"> self._child.stdin.flush()</font></span></p></div><div><div><br /></div><div>The programme is still stuck, however it is now waiting for the forces to be transferred. </div><div><br /></div><div><div><p style="margin: 0px; font-width: normal; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"><font size="2">Sending: GET_E 1</font></span></p> <p style="margin: 0px; font-width: normal; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"><font size="2">Received: -1.1265646679912E+04</font></span></p> <p style="margin: 0px; font-width: normal; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"><font size="2">Received: * READY</font></span></p> <p style="margin: 0px; font-width: normal; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"><font size="2">Sending: GET_F 1</font></span></p><br /></div></div></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Ioachim Dusa schrieb am Freitag, 2. Januar 2026 um 10:27:10 UTC:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear cp2k community, <div><br></div><div>happy new year!</div><div><br></div><div>I am having trouble with the calculator implementation of cp2k in ase, which I use for structure relaxation of a system with about 200 atoms. Here, after a few relaxation steps the program freezes, without yielding any errors. In a nutshell I am using the cp2k ase calculator coupled with BFGSLineSearch: (see attached relax.py script)</div><div><br></div><div><p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font size="2">cp2k_calc = CP2K(</font></span></p> <p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><font size="2"><span style="font-variant-ligatures:no-common-ligatures"> print_level=</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(251,30,255)">"LOW"</span><span style="font-variant-ligatures:no-common-ligatures">,</span></font></p> <p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><font size="2"><span style="font-variant-ligatures:no-common-ligatures"> debug=</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(50,244,241)"><b>True</b></span><span style="font-variant-ligatures:no-common-ligatures">,</span></font></p> <p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><font size="2"><span style="font-variant-ligatures:no-common-ligatures"> auto_write=</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(50,244,241)"><b>True</b></span><span style="font-variant-ligatures:no-common-ligatures">,</span></font></p> <p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><font size="2"><span style="font-variant-ligatures:no-common-ligatures"> set_pos_file=</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(50,244,241)"><b>True</b></span><span style="font-variant-ligatures:no-common-ligatures">,</span></font></p> <p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><font size="2"><span style="font-variant-ligatures:no-common-ligatures"> basis_set=</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(50,244,241)"><b>None</b></span><span style="font-variant-ligatures:no-common-ligatures">,</span></font></p> <p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font size="2"> inp=cp2k_inp,</font></span></p> <p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(251,30,255)"><font size="2"><span style="font-variant-ligatures:no-common-ligatures;color:rgb(0,0,0)"> command=</span><span style="font-variant-ligatures:no-common-ligatures">"srun --cpus-per-task=8 cp2k_shell.psmp"</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(0,0,0)">,</span></font></p> <p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><font size="2"><span style="font-variant-ligatures:no-common-ligatures"> max_scf=</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(251,30,255)">30</span><span style="font-variant-ligatures:no-common-ligatures">, </span></font></p> <p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(50,244,241)"><font size="2"><span style="font-variant-ligatures:no-common-ligatures;color:rgb(0,0,0)"> basis_set_file=</span><span style="font-variant-ligatures:no-common-ligatures"><b>None</b></span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(0,0,0)">, </span></font></p> <p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(50,244,241)"><font size="2"><span style="font-variant-ligatures:no-common-ligatures;color:rgb(0,0,0)"> potential_file=</span><span style="font-variant-ligatures:no-common-ligatures"><b>None</b></span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(0,0,0)">, </span></font></p> <p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(50,244,241)"><font size="2"><span style="font-variant-ligatures:no-common-ligatures;color:rgb(0,0,0)"> pseudo_potential=</span><span style="font-variant-ligatures:no-common-ligatures"><b>None</b></span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(0,0,0)">, </span></font></p> <p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(50,244,241)"><font size="2"><span style="font-variant-ligatures:no-common-ligatures;color:rgb(0,0,0)"> xc=</span><span style="font-variant-ligatures:no-common-ligatures"><b>None</b></span></font></p> <p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font size="2">)</font></span></p></div><div><br></div><div># ATTACH THE CALCULATOR </div><div><font size="2"><br></font></div><div><p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><font size="2"><span style="font-variant-ligatures:no-common-ligatures">ecf = UnitCellFilter(atoms, mask=[</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(251,30,255)">1</span><span style="font-variant-ligatures:no-common-ligatures">, </span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(251,30,255)">1</span><span style="font-variant-ligatures:no-common-ligatures">, </span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(251,30,255)">0</span><span style="font-variant-ligatures:no-common-ligatures">, </span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(251,30,255)">0</span><span style="font-variant-ligatures:no-common-ligatures">, </span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(251,30,255)">0</span><span style="font-variant-ligatures:no-common-ligatures">, </span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(251,30,255)">1</span><span style="font-variant-ligatures:no-common-ligatures">], scalar_pressure=pressure * to_eV_per_A3)</span></font></p> <p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><font size="2"><span style="font-variant-ligatures:no-common-ligatures">opt = BFGSLineSearch(ecf, trajectory=f</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(251,30,255)">"{seed}-opt.traj"</span><span style="font-variant-ligatures:no-common-ligatures">, logfile=f</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(251,30,255)">"{seed}-opt.log"</span><span style="font-variant-ligatures:no-common-ligatures">)</span></font></p> <p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><font size="2"><span style="font-variant-ligatures:no-common-ligatures">conv = opt.run(fmax=</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(251,30,255)">2e-4</span><span style="font-variant-ligatures:no-common-ligatures">, steps=</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(251,30,255)">2000</span><span style="font-variant-ligatures:no-common-ligatures">)</span></font></p></div><div><br></div><div><br></div><div>This yields the log file: </div><div><font size="2">.....</font></div><div><p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font size="2">BFGSLineSearch: 25[ 42] 22:35:49 -11251.564792 0.0208</font></span></p> <p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font size="2">BFGSLineSearch: 26[ 44] 22:37:14 -11251.564866 0.0243</font></span></p> <p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font size="2">BFGSLineSearch: 27[ 46] 22:38:34 -11251.564972 0.0113</font></span></p> <p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font size="2">BFGSLineSearch: 28[ 48] 22:39:57 -11251.564986 0.0129</font></span></p> <p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font size="2">BFGSLineSearch: 29[ 49] 22:40:49 -11251.565118 0.0148</font></span></p> <p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font size="2">BFGSLineSearch: 30[ 55] 22:43:39 -11251.565136 0.0148</font></span></p> <br></div><div>where at this point the computation freezes. </div><div>At first I thought that the problem might be related to these posts (<a href="https://groups.google.com/g/cp2k/c/QJ7AvFvWxio" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://groups.google.com/g/cp2k/c/QJ7AvFvWxio&source=gmail&ust=1767439972035000&usg=AOvVaw1RA3CL0WtRTOnIMoc1qn-f">https://groups.google.com/g/cp2k/c/QJ7AvFvWxio</a>, <a href="https://groups.google.com/g/cp2k/c/2C7_YEHFKPg/m/DfUyEZo9AwAJ" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://groups.google.com/g/cp2k/c/2C7_YEHFKPg/m/DfUyEZo9AwAJ&source=gmail&ust=1767439972035000&usg=AOvVaw26rNATkIGki0snSdRk5aI7">https://groups.google.com/g/cp2k/c/2C7_YEHFKPg/m/DfUyEZo9AwAJ</a>), where the issues came from the communication of the positions over stdin stdout, which made troubles with the openMPI library. However, as seen above, I am using the set_pos_file option and also the debugging output seems to point out that the program is waiting for the energy to be transferred: </div><div><br></div><div><p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font size="2">Writing restart to: cp2k </font></span></p> <p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font size="2">system_changes: ['cell', 'positions']</font></span></p> <p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font size="2">Sending: UNITS_EV_A</font></span></p> <p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font size="2">Received: * READY</font></span></p> <p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font size="2">Sending: SET_CELL 1</font></span></p> <p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font size="2">Sending: 1.461098823523022006e+01 -4.272432504248221269e-02 0.000000000000000000e+00</font></span></p> <p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font size="2">Sending: 4.368728107838069918e-02 1.478971208354484723e+01 0.000000000000000000e+00</font></span></p> <p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font size="2">Sending: 0.000000000000000000e+00 0.000000000000000000e+00 1.500000000000000000e+01</font></span></p> <p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font size="2">Received: * READY</font></span></p> <p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font size="2">Sending: SET_POS_FILE cp2k.pos 1</font></span></p> <p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font size="2">Received: 5.9071093868361E-02</font></span></p> <p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font size="2">Received: * READY</font></span></p> <p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font size="2">Sending: EVAL_EF 1</font></span></p> <p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font size="2">Received: * READY</font></span></p> <p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font size="2">Sending: GET_E 1</font></span></p></div><div><br></div><div>Regarding the cp2k output file (see attached) it is stuck after the SCF convergence at the line </div><div><br></div><div><p style="margin:0px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font size="2"> Total energy: -414.00490349713448</font></span></p> <br></div><div>Any help is appreciated, thank you very much! </div><div>Best,</div><div>Ioachim</div></blockquote></div> <p></p> -- <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+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/30ecfcb4-6178-4a1c-bc76-14677b488dden%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/30ecfcb4-6178-4a1c-bc76-14677b488dden%40googlegroups.com</a>.<br />