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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Hi Tobias<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">I hope the problem is resolved in the current CP2K trunk version after the latest fix.
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">In spite of having settled that issue hopefully, I would recommend to use the default TYPE DIRECT_CELL_OPT with CELL_OPT which is usually more efficient than
TYPE GEO_OPT.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Best regards<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif""> cp...@googlegroups.com [mailto:cp...@googlegroups.com]
<b>On Behalf Of </b>Tobias Binninger<br>
<b>Sent:</b> 26 October 2017 11:35<br>
<b>To:</b> cp2k<br>
<b>Subject:</b> Re: [CP2K:9594] KEEP_ANGLES not possible in CELL_OPT using BFGS<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Hi Matthias,<br>
<br>
sorry for the incomplete input. Here is a complete input directly specifying atomic coordinates. Also, I reduced the MULTIPLE_UNIT_CELL to 1 1 1 and the CUTOFF to 300. In this way, it should run quite fast.<br>
<br>
&GLOBAL<br>
PROJECT SnO2<br>
RUN_TYPE CELL_OPT<br>
PRINT_LEVEL LOW<br>
&END GLOBAL<br>
<br>
&FORCE_EVAL<br>
METHOD QS<br>
STRESS_TENSOR ANALYTICAL<br>
<br>
&SUBSYS<br>
&CELL<br>
ABC 5.0 5.1 3.3<br>
MULTIPLE_UNIT_CELL 1 1 1<br>
&END CELL<br>
&COORD<br>
Sn 0.0 0.0 0.0<br>
Sn 2.5 2.5 1.65<br>
O 1.7 1.7 0.0<br>
O 3.3 3.4 0.1<br>
O 3.8 1.2 1.6<br>
O 1.1 3.9 1.7<br>
&END COORD<br>
&KIND Sn<br>
BASIS_SET DZVP-MOLOPT-SR-GTH<br>
POTENTIAL GTH-PBE-q4<br>
&END KIND<br>
&KIND O<br>
BASIS_SET DZVP-MOLOPT-SR-GTH<br>
POTENTIAL GTH-PBE-q6<br>
&END KIND<br>
&END SUBSYS<br>
<br>
&DFT<br>
BASIS_SET_FILE_NAME BASIS_MOLOPT<br>
POTENTIAL_FILE_NAME GTH_POTENTIALS<br>
SPIN_POLARIZED T<br>
MULTIPLICITY 1<br>
&QS<br>
EPS_DEFAULT 1.0E-8<br>
METHOD GAPW<br>
&END QS<br>
&MGRID<br>
NGRIDS 5<br>
CUTOFF 300<br>
REL_CUTOFF 60<br>
&END MGRID<br>
&SCF<br>
SCF_GUESS ATOMIC<br>
EPS_SCF 1.0E-06<br>
MAX_SCF 1000<br>
&OT<br>
ALGORITHM IRAC<br>
ENERGY_GAP 0.001<br>
PRECONDITIONER FULL_ALL<br>
&END OT<br>
&END SCF<br>
&XC<br>
&XC_FUNCTIONAL PBE<br>
&END XC_FUNCTIONAL<br>
&END XC<br>
&END DFT<br>
<br>
&END FORCE_EVAL<br>
<br>
&MOTION<br>
<br>
&CELL_OPT<br>
TYPE GEO_OPT<br>
MAX_DR 1.0E-03<br>
MAX_FORCE 1.0E-03<br>
RMS_DR 1.0E-03 <br>
RMS_FORCE 1.0E-03<br>
MAX_ITER 200<br>
KEEP_ANGLES T<br>
OPTIMIZER BFGS<br>
&END CELL_OPT<br>
<br>
&GEO_OPT<br>
TYPE MINIMIZATION<br>
MAX_DR 1.0E-03<br>
MAX_FORCE 1.0E-03<br>
RMS_DR 1.0E-03 <br>
RMS_FORCE 1.0E-03<br>
MAX_ITER 200<br>
OPTIMIZER BFGS<br>
&END GEO_OPT<br>
<br>
&CONSTRAINT<br>
&FIXED_ATOMS<br>
COMPONENTS_TO_FIX XYZ<br>
LIST 1<br>
&END FIXED_ATOMS<br>
&END CONSTRAINT<br>
<br>
&END MOTION<br>
<br>
Best regards,<br>
Tobias<o:p></o:p></p>
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