[CP2K:7764] magnetization of bcc-Fe

[Ralph Koitz]

Hi

> Is there any reference or tutorial you would like to suggest on optimize
> the basis set?
>
> Here is a talk about PP and basis set optimizations with cp2k:
https://www.cp2k.org/_media/events:2015_cecam_tutorial:ling_basis_pseudo.pdf
by S. Ling at the 2015 cp2k tutorial. Hope that helps.

Thorough testing of pseudos and basis sets is advisable before using them
in production runs.

Best,
Ralph


> 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
>> Winterthurerstrasse 190
>> CH-8057 Zürich, Switzerland
>> ---------------------------------------------------------------
>>
>> -----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
>>
>> From: wan... 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.
>>
>>
>>
>> --
>>
>> You received this message because you are subscribed to the Google Groups
>> "cp2k" group.
>>
>> To unsubscribe from this group and stop receiving emails from it, send an
>> email to cp2k+... at googlegroups.com.
>>
>> To post to this group, send email to cp... at googlegroups.com.
>>
>> Visit this group at https://groups.google.com/group/cp2k.
>>
>> For more options, visit https://groups.google.com/d/optout.
>>
>>
>> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at https://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/d/optout.
>



-- 
Ralph Koitz
ralph... at gmail.com
+41 78 600 2093
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160517/4fb92363/attachment.htm>