How cp2k control the output
sungen... at gmail.com
sungen... at gmail.com
Fri Jan 23 03:04:00 UTC 2015
Hello everyone,
I am a newbie about CP2K, and I have a stupid question ... .
I am confused about how CP2K controls the output during the
calculations. There are many print sections, and they are in different
levels. I'm quite
confused by the philosophy behind this. Is there any instruction
or tutorials on this?
Specifically, I have two questions ,
Firstly I don't understand the meaning of the iteration levels,
and the print_key in the documents.
Secondly, I ran into problems when I am trying the example of
structure optimization of water in tutorials: The output of positions in
the file H2O-pos-1.xyz seems not at every time the force was calculated. I
want to output the positions of atoms every time the positions are changed,
how should I modifiy the input. There are many files localLog_p(#precess
number), which are created but none is there. I find a similar question
in this mailist long ago. And this is likely a bug then, but my cp2k is
the newest version (2.6). So is this right ?
Thank you for any suggestions !
The input for water optimization, exactly same as in the tutorials:
&GLOBAL
PROJECT H2O
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
METHOD QS
&SUBSYS
&CELL
ABC 12.4138 12.4138 12.4138
&END CELL
&COORD
O 12.235322 1.376642 10.869880
H 12.415139 2.233125 11.257611
H 11.922476 1.573799 9.986994
&END COORD
&KIND H
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q6
&END KIND
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME ./BASIS_SET
POTENTIAL_FILE_NAME ./POTENTIAL
&QS
EPS_DEFAULT 1.0E-7
&END QS
&MGRID
CUTOFF 200
NGRIDS 4
REL_CUTOFF 30
&END MGRID
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-05
MAX_SCF 200
&DIAGONALIZATION T
ALGORITHM STANDARD
&END DIAGONALIZATION
&MIXING T
ALPHA 0.5
METHOD PULAY_MIXING
NPULAY 5
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL PADE
&END XC_FUNCTIONAL
&END XC
&END DFT
&END FORCE_EVAL
&MOTION
&GEO_OPT
TYPE MINIMIZATION
MAX_DR 1.0E-03
MAX_FORCE 1.0E-03
RMS_DR 1.0E-03
RMS_FORCE 1.0E-03
MAX_ITER 200
OPTIMIZER CG
&CG
MAX_STEEP_STEPS 0
RESTART_LIMIT 9.0E-01
&END CG
&END GEO_OPT
&CONSTRAINT
&FIXED_ATOMS
COMPONENTS_TO_FIX XYZ
LIST 1
&END FIXED_ATOMS
&END CONSTRAINT
&END MOTION
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