[CP2K:7758] magnetization of bcc-Fe

[wang... at gmail.com]

Dear Dr. Juerg,

Thank you very much.
The potential seems has been used by the BigDFT team for the delta 
parameter calculation on deltacodesdft website, with a small error of 2.7 
meV/atom compared with Wien2k. According to the results of deltacodesdft, 
the potential may perform same well in different codes. So I guess maybe 
the basis is not suitable for bcc-Fe.
Is there any reference or tutorial you would like to suggest on optimize 
the basis set?

Best,

Yi Wang

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 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: cp2k <
> cp... at googlegroups.com <javascript:>> 
> From: wan... at gmail.com <javascript:> 
> Sent by: cp... at googlegroups.com <javascript:> 
> 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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