[CP2K:7758] magnetization of bcc-Fe

[hut... at chem.uzh.ch]

Hi

my guess would be 
1) basis set
2) pseudopotential

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: cp2k <cp... at googlegroups.com>
From: wang... at gmail.com
Sent by: cp... at googlegroups.com
Date: 05/16/2016 03:33PM
Subject: [CP2K:7758] magnetization of bcc-Fe

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 WangPh.D student, Nanjing University of Sci. & Tech.



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