magnetization of bcc-Fe
wang... at gmail.com
wang... at gmail.com
Mon May 16 13:33:49 UTC 2016
Hi everyone,
I'm using the new cp2k 3.0 version with its k points sampling method to
model the bcc-Fe.
I hope the magnetization per atom can be properly modeled, so that I may
use it for large cells with point defect, where distribution of
magnetization per atom will be explored.
I used the following input, which produces a magnetization of 3.6 muB/atom,
which is larger than experiments and other simulations of around 2.2
muB/atom. (Similar in the case of fcc-Ni, which is 0.63 muB/atom > 0.52
muB/atom in exp)
Is it rather a problem of cutoff and k points or the problem of potential
and basis sets?
I'm quite new to cp2k, wish this question is not too naive.
Many thanks for any suggestion.
&GLOBAL
PROJECT bcc-Fe
RUN_TYPE ENERGY_FORCE
PRINT_LEVEL LOW
&FM
TYPE_OF_MATRIX_MULTIPLICATION DBCSR_MM
FORCE_BLOCK_SIZE T
&END FM
&DBCSR
MM_DRIVER AUTO
&END DBCSR
FFTW_PLAN_TYPE MEASURE
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&SUBSYS
&KIND Fe
ELEMENT Fe
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q16
&END KIND
&CELL
A -1.43 1.43 1.43
B 1.43 -1.43 1.43
C 1.43 1.43 -1.43
PERIODIC XYZ
&END CELL
&COORD
Fe 0.000000000 0.000000000 0.000000000
&END COORD
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
SPIN_POLARIZED T
MULTIPLICITY 3
RELAX_MULTIPLICITY 0.
&PRINT
&HIRSHFELD ON
REFERENCE_CHARGE MULLIKEN
&END HIRSHFELD
&END PRINT
&QS
METHOD GPW
EPS_DEFAULT 1.0E-14
EXTRAPOLATION USE_GUESS
&END QS
&MGRID
NGRIDS 5
CUTOFF 500
REL_CUTOFF 100
&END MGRID
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&SCF
SCF_GUESS ATOMIC
EPS_SCF 2.0E-7
MAX_SCF 300
&DIAGONALIZATION ON
ALGORITHM STANDARD
&END DIAGONALIZATION
&MIXING T
METHOD BROYDEN_MIXING
NSKIP 4
N_SIMPLE_MIX 4
ALPHA 0.08
BETA 0.25
NBUFFER 12
&END MIXING
ADDED_MOS 6 6
CHOLESKY INVERSE_DBCSR
MAX_DIIS 6
&SMEAR T
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE [K] 300
&END SMEAR
&END SCF
&KPOINTS
SCHEME MONKHORST-PACK 12 12 12
FULL_GRID T
&END KPOINTS
&END DFT
&PRINT
&FORCES ON
&END FORCES
&END PRINT
&END FORCE_EVAL
Yi Wang
-------------------------------
Yi Wang
Ph.D student, Nanjing University of Sci. & Tech.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160516/b69edb2f/attachment.htm>
More information about the CP2K-user
mailing list