Dear Forum,<br><br>I test cell_opt in MD_QS, with cp2k 2.1<br><br>However the structure is not updated, while the calculation is continuing.<br>Meanwhile, at each step, it gave warning I appended below.<br><br>I use the same framework of input file, but change subsystem to be TiO2, which is mentioned by other's question email.<br>
The structure is updated, looks no problem.<br><br>So, any one could gave suggestion? Thank you very much.<br><br>WANG Riping<br>2012.10.22<br><br><br><br><br><br>ERROR:<br>###################################################################################################<br>
CELL| Volume [angstrom^3]: 487.301<br> CELL| Vector a [angstrom]: 8.889 0.000 0.000 |a| = 8.889<br> CELL| Vector b [angstrom]: -0.055 11.017 0.000 |b| = 11.017<br>
CELL| Vector c [angstrom]: 0.000 0.000 4.976 |c| = 4.976<br> CELL| Angle (b,c), alpha [degree]: 90.000<br> CELL| Angle (a,c), beta [degree]: 90.000<br>
CELL| Angle (a,b), gamma [degree]: 90.288<br><br> *** 12:05:17 WARNING in qs_scf_post_gpw:qs_loc_init err=-300 User ***<br> *** requested the calculation of the localized wavefunction but the ***<br>
*** section LOCALIZE (located in: DFT%LOCALIZE) was not specified. ***<br> *** Localization will not be ***<br> *** performed!/builddir/build/BUILD/cp2k/makefiles/../src/qs_scf_post_gpw. ***<br>
*** line 1019 ***<br><br> *** 12:05:56 WARNING in qs_scf_post_gpw:qs_loc_init err=-300 User ***<br> *** requested the calculation of the localized wavefunction but the ***<br>
*** section LOCALIZE (located in: DFT%LOCALIZE) was not specified. ***<br> *** Localization will not be ***<br> *** performed!/builddir/build/BUILD/cp2k/makefiles/../src/qs_scf_post_gpw. ***<br>
*** line 1019 ***<br><br> *** 12:06:38 WARNING in qs_scf_post_gpw:qs_loc_init err=-300 User ***<br> *** requested the calculation of the localized wavefunction but the ***<br>
*** section LOCALIZE (located in: DFT%LOCALIZE) was not specified. ***<br> *** Localization will not be ***<br> *** performed!/builddir/build/BUILD/cp2k/makefiles/../src/qs_scf_post_gpw. ***<br>
*** line 1019 ***<br><br> *** 12:07:12 WARNING in qs_scf_post_gpw:qs_loc_init err=-300 User ***<br> *** requested the calculation of the localized wavefunction but the ***<br>
*** section LOCALIZE (located in: DFT%LOCALIZE) was not specified. ***<br> *** Localization will not be ***<br> *** performed!/builddir/build/BUILD/cp2k/makefiles/../src/qs_scf_post_gpw. ***<br>
*** line 1019 <br>#####################################################################################<br><br><br><br><br><br>
INPUT<br>
###################################################################################################<br>
&GLOBAL<br> PROJECT QS<br> RUN_TYPE CELL_OPT<br> PRINT_LEVEL HIGH<br>&END GLOBAL<br><br>&MOTION<br> &CELL_OPT<br> OPTIMIZER CG<br> EXTERNAL_PRESSURE [GPa] 0<br> &CG<br> &LINE_SEARCH<br> TYPE 2PNT<br>
&END LINE_SEARCH<br> &END CG<br> &END CELL_OPT<br> &GEO_OPT<br> OPTIMIZER BFGS<br> &END GEO_OPT<br>&END MOTION<br><br>&FORCE_EVAL<br> STRESS_TENSOR ANALYTICAL<br> METHOD Quickstep<br> &DFT<br>
BASIS_SET_FILE_NAME ../BASIS_POTENTIALS/BASIS_MOLOPT<br> POTENTIAL_FILE_NAME ../BASIS_POTENTIALS/GTH_POTENTIALS<br> &MGRID <br> &END MGRID<br> &QS<br> &END QS<br> &SCF<br> &END SCF<br>
&XC<br> &XC_FUNCTIONAL PBE<br> &END XC_FUNCTIONAL<br> &END XC<br> &END DFT<br> &SUBSYS<br> &CELL <br>A 8.88949 0.00000 0.00000<br>B -0.05538 11.01717 0.00000<br>
C 0.00000 0.00000 4.97566<br> PERIODIC XYZ<br> CELL_FILE_FORMAT XSC<br> &END CELL<br> &COORD<br> Al 2.194680 5.508590 2.320840<br> Al 6.639430 5.508590 2.654820<br> Al 4.551760 1.829920 1.217600<br>
Al 4.282350 9.187250 3.758060<br> Al 8.727100 9.187250 1.217600<br> Al 0.107010 1.829920 3.758060<br> P 6.667120 0.000000 4.811630<br> P 2.222370 0.000000 0.164030<br> P 4.523490 7.349610 1.248160<br>
P 4.310620 3.667560 3.727500<br> P 8.755370 3.667560 1.248160<br> P 0.078740 7.349610 3.727500<br> O 6.060390 1.097070 0.738890<br> O 2.773720 9.920100 4.236770<br> O 7.218460 9.920100 0.738890<br>
O 1.615650 1.097070 4.236770<br> O 5.534880 10.393930 3.900460<br> O 3.299230 0.623240 1.075200<br> O 7.743970 0.623240 3.900460<br> O 1.090140 10.393930 1.075200<br> O 4.645380 7.799040 4.756120<br>
O 4.188730 3.218130 0.219540<br> O 8.633470 3.218130 4.756120<br> O 0.200640 7.799040 0.219540<br> O 4.192570 8.587430 2.121260<br> O 4.641540 2.429740 2.854400<br> O 0.196800 2.429740 2.121260<br>
O 8.637310 8.587430 2.854400<br> O 5.869900 6.728950 1.671120<br> O 2.964210 4.288220 3.304540<br> O 7.408960 4.288220 1.671120<br> O 1.425150 6.728950 3.304540<br> O 3.396270 6.301990 1.343890<br>
O 5.437840 4.715180 3.631770<br> O 0.993090 4.715180 1.343890<br> O 7.841020 6.301990 3.631770<br> &END COORD<br> &KIND Al<br> BASIS_SET SZV-MOLOPT-SR-GTH<br> POTENTIAL GTH-PBE-q3<br>
&END KIND<br> &KIND P<br> BASIS_SET SZV-MOLOPT-SR-GTH<br> POTENTIAL GTH-PBE-q5<br> &END KIND<br> &KIND O<br> BASIS_SET SZV-MOLOPT-GTH<br> POTENTIAL GTH-PBE-q6<br> &END KIND<br>
&END SUBSYS<br>&END FORCE_EVAL<br>###################################################################################<br><br><br><br><br><br><div>******************************************************************************<br>
WANG Riping<br>Ph.D student, </div>
<div>Institute for Study of the Earth's Interior,Okayama University,<br>827 Yamada, Misasa, Tottori-ken 682-0193, Japan<br>Tel: +81-858-43-3739(Office), +81-858-43-1215(Inst)</div>
<div>E-mail: <a href="mailto:wang.ri...@gmail.com" target="_blank">wang.ri...@gmail.com</a><br>******************************************************************************<br><br><br></div><br>