Dear Forum, I am sorry, that input file works well, except that the warning still appear. I got the optimized structure. I am very sorry for disturbing. WANG Riping 2012.10.22 <div class="gmail_quote"> On 22 October 2012 12:52, Riping Wang <<a href="mailto:wang.ri...@gmail.com" target="_blank">wang.ri...@gmail.com</a>> wrote: <blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> Dear Forum, I test cell_opt in MD_QS, with cp2k 2.1 However the structure is not updated, while the calculation is continuing. Meanwhile, at each step, it gave warning I appended below. I use the same framework of input file, but change subsystem to be TiO2, which is mentioned by other's question email. The structure is updated, looks no problem. So, any one could gave suggestion? Thank you very much. WANG Riping 2012.10.22 ERROR: ################################################################################################### CELL| Volume [angstrom^3]: 487.301 CELL| Vector a [angstrom]: 8.889 0.000 0.000 |a| = 8.889 CELL| Vector b [angstrom]: -0.055 11.017 0.000 |b| = 11.017 CELL| Vector c [angstrom]: 0.000 0.000 4.976 |c| = 4.976 CELL| Angle (b,c), alpha [degree]: 90.000 CELL| Angle (a,c), beta [degree]: 90.000 CELL| Angle (a,b), gamma [degree]: 90.288 *** 12:05:17 WARNING in qs_scf_post_gpw:qs_loc_init err=-300 User *** *** requested the calculation of the localized wavefunction but the *** *** section LOCALIZE (located in: DFT%LOCALIZE) was not specified. *** *** Localization will not be *** *** performed!/builddir/build/BUILD/cp2k/makefiles/../src/qs_scf_post_gpw. *** *** line 1019 *** *** 12:05:56 WARNING in qs_scf_post_gpw:qs_loc_init err=-300 User *** *** requested the calculation of the localized wavefunction but the *** *** section LOCALIZE (located in: DFT%LOCALIZE) was not specified. *** *** Localization will not be *** *** performed!/builddir/build/BUILD/cp2k/makefiles/../src/qs_scf_post_gpw. *** *** line 1019 *** *** 12:06:38 WARNING in qs_scf_post_gpw:qs_loc_init err=-300 User *** *** requested the calculation of the localized wavefunction but the *** *** section LOCALIZE (located in: DFT%LOCALIZE) was not specified. *** *** Localization will not be *** *** performed!/builddir/build/BUILD/cp2k/makefiles/../src/qs_scf_post_gpw. *** *** line 1019 *** *** 12:07:12 WARNING in qs_scf_post_gpw:qs_loc_init err=-300 User *** *** requested the calculation of the localized wavefunction but the *** *** section LOCALIZE (located in: DFT%LOCALIZE) was not specified. *** *** Localization will not be *** *** performed!/builddir/build/BUILD/cp2k/makefiles/../src/qs_scf_post_gpw. *** *** line 1019 ##################################################################################### INPUT ################################################################################################### &GLOBAL PROJECT QS RUN_TYPE CELL_OPT PRINT_LEVEL HIGH &END GLOBAL &MOTION &CELL_OPT OPTIMIZER CG EXTERNAL_PRESSURE [GPa] 0 &CG &LINE_SEARCH TYPE 2PNT &END LINE_SEARCH &END CG &END CELL_OPT &GEO_OPT OPTIMIZER BFGS &END GEO_OPT &END MOTION &FORCE_EVAL STRESS_TENSOR ANALYTICAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME ../BASIS_POTENTIALS/BASIS_MOLOPT POTENTIAL_FILE_NAME ../BASIS_POTENTIALS/GTH_POTENTIALS &MGRID &END MGRID &QS &END QS &SCF &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL A 8.88949 0.00000 0.00000 B -0.05538 11.01717 0.00000 C 0.00000 0.00000 4.97566 PERIODIC XYZ CELL_FILE_FORMAT XSC &END CELL &COORD Al 2.194680 5.508590 2.320840 Al 6.639430 5.508590 2.654820 Al 4.551760 1.829920 1.217600 Al 4.282350 9.187250 3.758060 Al 8.727100 9.187250 1.217600 Al 0.107010 1.829920 3.758060 P 6.667120 0.000000 4.811630 P 2.222370 0.000000 0.164030 P 4.523490 7.349610 1.248160 P 4.310620 3.667560 3.727500 P 8.755370 3.667560 1.248160 P 0.078740 7.349610 3.727500 O 6.060390 1.097070 0.738890 O 2.773720 9.920100 4.236770 O 7.218460 9.920100 0.738890 O 1.615650 1.097070 4.236770 O 5.534880 10.393930 3.900460 O 3.299230 0.623240 1.075200 O 7.743970 0.623240 3.900460 O 1.090140 10.393930 1.075200 O 4.645380 7.799040 4.756120 O 4.188730 3.218130 0.219540 O 8.633470 3.218130 4.756120 O 0.200640 7.799040 0.219540 O 4.192570 8.587430 2.121260 O 4.641540 2.429740 2.854400 O 0.196800 2.429740 2.121260 O 8.637310 8.587430 2.854400 O 5.869900 6.728950 1.671120 O 2.964210 4.288220 3.304540 O 7.408960 4.288220 1.671120 O 1.425150 6.728950 3.304540 O 3.396270 6.301990 1.343890 O 5.437840 4.715180 3.631770 O 0.993090 4.715180 1.343890 O 7.841020 6.301990 3.631770 &END COORD &KIND Al BASIS_SET SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q3 &END KIND &KIND P BASIS_SET SZV-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q5 &END KIND &KIND O BASIS_SET SZV-MOLOPT-GTH POTENTIAL GTH-PBE-q6 &END KIND &END SUBSYS &END FORCE_EVAL ################################################################################### <div>****************************************************************************** WANG Riping Ph.D student, </div> <div>Institute for Study of the Earth's Interior,Okayama University, 827 Yamada, Misasa, Tottori-ken 682-0193, Japan Tel: <a href="tel:%2B81-858-43-3739" value="+81858433739" target="_blank">+81-858-43-3739</a>(Office), <a href="tel:%2B81-858-43-1215" value="+81858431215" target="_blank">+81-858-43-1215</a>(Inst)</div> <div>E-mail: <a href="mailto:wang.ri...@gmail.com" target="_blank">wang.ri...@gmail.com</a> ****************************************************************************** </div> </blockquote></div> -- <div>****************************************************************************** WANG Riping Ph.D student, </div> <div>Institute for Study of the Earth's Interior,Okayama University, 827 Yamada, Misasa, Tottori-ken 682-0193, Japan 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> ****************************************************************************** </div>