MD_QS_cell_opt: structure can not updated.
Riping Wang
wang.ri... at gmail.com
Mon Oct 22 03:52:03 UTC 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
******************************************************************************
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