MD_QS_cell_opt: structure can not updated.

Riping Wang wang.ri... at gmail.com
Mon Oct 22 05:52:03 CEST 2012


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
******************************************************************************
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20121022/fbc2a091/attachment.html>


More information about the CP2K-user mailing list