[CP2K:7758] magnetization of bcc-Fe

[Matt W]

It might be worth trying starting from different starting guesses / 
multiplicities. Possibly they could converge to different solutions.

Matt

On Tuesday, May 17, 2016 at 12:19:37 PM UTC+1, wan... at gmail.com wrote:
>
> 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 
>> 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. 
>>
>>
>>
>> -- 
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