Convergence problem with SIC functional
Xiaoming Wang
wxia... at gmail.com
Mon Sep 18 20:19:37 UTC 2017
Hello,
Is there any specific parameters or settings I should pay more attention
for a charged SIC calculation? I am asking because I struggled a lot for
the SCF convergence problem. Any ideas?
Btw, I have tried different mixing schemes (pulay and broyden) and mixing
parameters alpha. Following is my input:
----------------------------------------------------------------------------------------------
&GLOBAL
PROJECT_NAME TEST
RUN_TYPE ENERGY
PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
UKS
CHARGE -1
&SIC
ORBITAL_SET UNPAIRED
SIC_METHOD MAURI_US
&END SIC
&MGRID
CUTOFF 250
REL_CUTOFF 60
&END MGRID
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&SCF
ADDED_MOS 40
MAX_SCF 100
EPS_SCF 1.0e-6
CHOLESKY INVERSE
SCF_GUESS ATOMIC
&DIAGONALIZATION
ALGORITHM STANDARD
&END DIAGONALIZATION
&MIXING
METHOD Broyden_MIXING
ALPHA 0.1
NBUFFER 5
&END MIXING
&SMEAR
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE [K] 300
&END SMEAR
&END SCF
&PRINT
&MO_CUBES
WRITE_CUBE F
NHOMO 2
NLUMO 2
&END MO_CUBES
&END PRINT
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 10.5345 10.5345 10.5345
ALPHA_BETA_GAMMA [deg] 90 90 90
PERIODIC XYZ
SYMMETRY CUBIC
&END CELL
&COORD
.....................
SCALED T
&END COORD
&KIND Cs
ELEMENT Cs
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q9
&END KIND
&KIND In
ELEMENT In
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q13
&END KIND
&KIND Ag
ELEMENT Ag
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q11
&END KIND
&KIND Cl
ELEMENT Cl
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q7
&END KIND
&END SUBSYS
&END FORCE_EVAL
---------------------------------------------------------------------------------
Best,
Xiaoming Wang
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170918/556368a0/attachment.htm>
More information about the CP2K-user
mailing list