MD_QS_cell_opt: structure can not updated.

Riping Wang wang.ri... at gmail.com
Mon Oct 22 10:20:49 CEST 2012


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



On 22 October 2012 12:52, Riping Wang <wang.ri... at gmail.com> wrote:

> 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
>
> ###################################################################################
>
>
>
>
>
>
> ******************************************************************************
> WANG Riping
> Ph.D student,
> 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)
> E-mail: wang.ri... at gmail.com
>
> ******************************************************************************
>
>
>
>


-- 
******************************************************************************
WANG Riping
Ph.D student,
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)
E-mail: wang.ri... at gmail.com
******************************************************************************
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