[CP2K:7541] CP2K problems, SCC_DFTB, Full Periodic System, Slab optimizations
hut... at chem.uzh.ch
hut... at chem.uzh.ch
Wed Mar 16 09:33:18 UTC 2016
Hi
CP2K is most efficient for larger systems (periodic, but also
non-periodic) calculated using no k-points (Gamma point only).
If you omit the k-point section you will do this type of calculation.
If you add the k-point section you have the possibility with a
reduced set of options to do k-point sampling.
For this case you need to use diagonalization in the SCF optimization
for example:
&QS
METHOD GPW
EPS_DEFAULT 1.0E-12
EXTRAPOLATION USE_GUESS
&END QS
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
MAX_SCF 50
&MIXING
METHOD DIRECT_P_MIXING
ALPHA 0.70
&END
&END SCF
In a non k-point calculation of a non-metal you should use the OT
minimizer instead.
for example
&SCF
MAX_SCF 10
SCF_GUESS ATOMIC
&OT ON
PRECONDITIONER FULL_SINGLE_INVERSE
MINIMIZER DIIS
&END
&OUTER_SCF
MAX_SCF 25
EPS_SCF 1.0e-7
&END
EPS_SCF 1.0e-7
&END SCF
If you have still problems with convergence you have to play with the
many options available.
regards
Juerg
--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Institut für Chemie C FAX : ++41 44 635 6838
Universität Zürich E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------
-----cp... at googlegroups.com wrote: -----To: cp... at googlegroups.com
From: Egon Campos
Sent by: cp... at googlegroups.com
Date: 03/15/2016 01:53PM
Subject: [CP2K:7541] CP2K problems, SCC_DFTB, Full Periodic System, Slab optimizations
Dear all,
I am trying to use CP2K to perform SCC-DFTB simulations, I've got some doubts
about how is it possible to calculate a full periodic system (pyrite bulk and its surface) using SCC-DFTB approach.
I tried to use MONKHOST-PACK approach to calculate it, but a error occurred, saing that the
WF based interpolation method is not possible for kpoints. To solve this problem I used the
flag "SCHEME NONE" in the KPOINTS section (but I need a calculation considering the
periodic boudary condictions).
A second error occured when I tried to calculate the pyrite (100) surface, and the SCC not
converged.
Do
you know how to perform bulk and slab calculations in CP2K using
SCC-DFTB methodology? Do you have any information to help me ?
Thank you very much!
Egon C Santos
PS: The inputs for the pyrite and pyrite (100) surface were below
PYRITE
&FORCE_EVAL
&DFT
&KPOINTS
SCHEME NONE
&END KPOINTS
&QS
METHOD DFTB
&DFTB
SELF_CONSISTENT T
DO_EWALD T
DISPERSION T
&PARAMETER
PARAM_FILE_PATH /cfs/klemming/nobackup/e/egoncds/DAT_4_MAI_DIRECT/DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD uff_table
&END PARAMETER
&END DFTB
&END QS
&POISSON
&EWALD
EWALD_TYPE SPME
GMAX 25
O_SPLINE 5
&END EWALD
&END POISSON
&SCF
SCF_GUESS CORE
MAX_SCF 1000
&MIXING
METHOD DIRECT_P_MIXING
ALPHA 0.5
&END
&END SCF
&END DFT
&SUBSYS
&CELL
A 0.5678915207E+01 0.0000000000E+00 0.0000000000E+00
B 0.0000000000E+00 0.5678915207E+01 0.0000000000E+00
C 0.0000000000E+00 0.0000000000E+00 0.5678915207E+01
PERIODIC XYZ
&END CELL
&COORD
Fe 0.00000000 0.00000000 0.00000000
Fe 2.83945760 0.00000000 2.82188962
Fe 0.00000000 2.83944799 2.82188962
Fe 2.83945760 2.83944799 0.00000000
S 2.26761849 2.26759121 2.25562251
S 3.41129671 3.41130476 3.38815674
S 0.57183911 3.41130476 5.07751213
S 5.10707610 2.26759121 0.56626711
S 3.41129671 5.10703920 0.56626711
S 2.26761850 0.57185677 5.07751213
S 5.10707610 0.57185677 3.38815674
S 0.57183911 5.10703920 2.25562251
&END COORD
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT wbp_NPT
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&CELL_OPT
#KEEP_ANGLES T
#TYPE DIRECT_CELL_OPT
TYPE GEO_OPT
MAX_DR 1.0E-03
MAX_FORCE 1.0E-03
RMS_DR 1.0E-03
RMS_FORCE 1.0E-03
MAX_ITER 5000
OPTIMIZER CG
&END CELL_OPT
&END MOTIO
PYRITE (100) surface
&FORCE_EVAL
#STRESS_TENSOR NUMERICAL
&DFT
&KPOINTS
SCHEME NONE
&END KPOINTS
&QS
METHOD DFTB
&DFTB
SELF_CONSISTENT T
DO_EWALD T
DISPERSION T
&PARAMETER
PARAM_FILE_PATH /cfs/klemming/nobackup/e/egoncds/DAT_4_MAI_DIRECT/DFTB/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD uff_table
&END PARAMETER
&END DFTB
&END QS
&POISSON
&EWALD
EWALD_TYPE SPME
GMAX 25
O_SPLINE 5
&END EWALD
&END POISSON
&SCF
SCF_GUESS CORE
MAX_SCF 1000
&MIXING
METHOD DIRECT_P_MIXING
ALPHA 0.5
&END
&END SCF
&END DFT
&SUBSYS
&CELL
A 0.1128749554E+02 0.0000000000E+00 0.0000000000E+00
B 0.0000000000E+00 0.1128755850E+02 0.0000000000E+00
C 0.0000000000E+00 0.0000000000E+00 0.1885158100E+02
PERIODIC XYZ
&END CELL
&COORD
S 0.59911185 0.63839258 7.04233295
S 2.22276214 3.46028221 7.04233295
Fe 2.76670742 -0.03426132 6.25743440
Fe 0.05516657 2.78762831 6.25743440
S 5.04913920 5.04497136 5.85748077
S 3.41648256 2.22308174 5.85748077
S 0.60791394 2.21230204 4.12211694
S 2.21396005 5.03419167 4.12211694
Fe 2.82187382 2.82188531 3.52578965
Fe 0.00000017 -0.00000431 3.52578965
S 5.03583423 3.43146447 2.92945897
S 3.42978753 0.60957484 2.92945897
S 0.59460170 0.59880075 1.19408419
S 2.22727229 3.42069038 1.19408419
Fe 2.87703796 0.03425233 0.79414672
Fe -0.05516397 2.85614195 0.79414672
S 5.04464145 5.00539634 0.00927006
S 3.42098031 2.18350671 0.00927006
S 0.59911185 6.28217183 7.04233295
S 2.22276214 9.10406146 7.04233295
Fe 2.76670742 5.60951793 6.25743440
Fe 0.05516657 8.43140756 6.25743440
S 5.04913920 10.68875061 5.85748077
S 3.41648256 7.86686099 5.85748077
S 0.60791394 7.85608129 4.12211693
S 2.21396005 10.67797092 4.12211694
Fe 2.82187382 8.46566456 3.52578965
Fe 0.00000017 5.64377494 3.52578965
S 5.03583423 9.07524372 2.92945898
S 3.42978753 6.25335409 2.92945898
S 0.59460170 6.24258000 1.19408419
S 2.22727229 9.06446963 1.19408419
Fe 2.87703796 5.67803158 0.79414672
Fe -0.05516397 8.49992120 0.79414672
S 5.04464145 10.64917559 0.00927006
S 3.42098031 7.82728596 0.00927006
S 6.24285962 0.63839258 7.04233295
S 7.86650991 3.46028221 7.04233295
Fe 8.41045519 -0.03426132 6.25743440
Fe 5.69891434 2.78762831 6.25743440
S 10.69288697 5.04497136 5.85748077
S 9.06023033 2.22308174 5.85748077
S 6.25166171 2.21230204 4.12211694
S 7.85770782 5.03419167 4.12211693
Fe 8.46562159 2.82188531 3.52578965
Fe 5.64374794 -0.00000431 3.52578965
S 10.67958200 3.43146447 2.92945897
S 9.07353530 0.60957484 2.92945898
S 6.23834947 0.59880075 1.19408419
S 7.87102006 3.42069038 1.19408419
Fe 8.52078573 0.03425233 0.79414672
Fe 5.58858380 2.85614195 0.79414672
S 10.68838922 5.00539634 0.00927006
S 9.06472808 2.18350671 0.00927006
S 6.24285962 6.28217183 7.04233295
S 7.86650991 9.10406146 7.04233295
Fe 8.41045519 5.60951793 6.25743440
Fe 5.69891434 8.43140756 6.25743440
S 10.69288697 10.68875061 5.85748077
S 9.06023033 7.86686099 5.85748077
S 6.25166171 7.85608129 4.12211693
S 7.85770782 10.67797092 4.12211693
Fe 8.46562159 8.46566456 3.52578965
Fe 5.64374794 5.64377494 3.52578965
S 10.67958200 9.07524372 2.92945898
S 9.07353530 6.25335409 2.92945898
S 6.23834947 6.24258000 1.19408419
S 7.87102006 9.06446963 1.19408419
Fe 8.52078573 5.67803158 0.79414672
Fe 5.58858380 8.49992120 0.79414672
S 10.68838922 10.64917559 0.00927006
S 9.06472808 7.82728596 0.00927006
&END COORD
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT wbp_NPT
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&GEO_OPT
TYPE MINIMIZATION
MAX_DR 5.0E-02
MAX_FORCE 1.0E-02
RMS_DR 5.0E-02
RMS_FORCE 5.0E-02
MAX_ITER 5000
OPTIMIZER CG
&END GEO_OPT
&END MOTION
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