[CP2K-user] Electronic density cube file not implemented for DFTB method。
Evelyn Navarro
easa... at gmail.com
Sat Dec 12 13:29:13 UTC 2020
hello
I'm a beginner, and I want to try running a monolayer of HBN using the DFTB method, and then output the charge of the atom.But there are always mistakes 。I want to know what the problem is.The display error is Electronic density cube file not implemented for DFTB method。
#CPQA INCLUDE DFTB/nonscc/nonscc_parameter
#CPQA INCLUDE uff_table
#CPQA INCLUDE DFTB/nonscc/bn
#CPQA INCLUDE DFTB/nonscc/nb
&FORCE_EVAL
METHOD Quickstep
&DFT
&QS
METHOD DFTB
&DFTB
SELF_CONSISTENT F
&PARAMETER
PARAM_FILE_PATH DFTB/nonscc
PARAM_FILE_NAME nonscc_parameter
&END PARAMETER
&END DFTB
&END QS
&SCF
SCF_GUESS NONE
&MIXING
METHOD DIRECT_P_MIXING
ALPHA 1.
&END
MAX_SCF 5
&END SCF
&PRINT
&E_DENSITY_CUBE
FILENAME cube
STRIDE 1 1 1
&END E_DENSITY_CUBE
&END PRINT
&END DFT
&SUBSYS
&CELL
ABC 64 63 2
PERIODIC NONE
&END CELL
&TOPOLOGY
COORD_FILE_FORMAT PDB
COORD_FILE_NAME HBN1.pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT hbn
RUN_TYPE MD
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVT
STEPS 10
TIMESTEP 1
TEMPERATURE 300.0
&THERMOSTAT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON [wavenumber_t] 2000
MTS 2
&END NOSE
&END
&END MD
&END MOTION
Thank you in advance for your help!
Best regards,
Evelyn
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