[CP2K-user] [CP2K:12567] BS setting for spin polarized calculation
Jiapeng Liu
sunta... at gmail.com
Thu Nov 28 12:58:23 UTC 2019
Hi Matthias,
Exactly! There are 8 Fe atoms in the 2x2x2 supercell and the multiplicity
is 33. I made a mistake, sorry about that. Thank you for pointing this out.
Regards,
Jiapeng
On Thursday, November 28, 2019 at 8:35:33 PM UTC+8, Matthias Krack wrote:
>
> Hi
>
>
>
> Your 2x2x2 model system contains 8 Fe atoms with a high-spin 3d4
> configuration which results in 8*4=32 unpaired alpha (spin-up) 3d electrons
> and thus the proper multiplicity should be rather 8*4+1=33 than 65 isn’t it?
>
>
>
> HTH
>
>
>
> Matthias
>
>
>
> *From:* c... at googlegroups.com <javascript:> <c... at googlegroups.com
> <javascript:>> *On Behalf Of *Jiapeng Liu
> *Sent:* Donnerstag, 28. November 2019 09:10
> *To:* cp2k <c... at googlegroups.com <javascript:>>
> *Subject:* [CP2K:12567] BS setting for spin polarized calculation
>
>
>
> Dear CP2K users,
>
>
>
> I am performing a spin-polarized calculation of perovskite SrFeO3, which
> has been optimized using VASP in material project. According to the results
> shown here https://materialsproject.org/materials/mp-510624/, the
> material shows a magnetic moment of 4.17 \muB. I would like to reproduce
> the results using CP2K and the following are my input files for the
> calculation. For the BS section, I would like to simulate the Sr2+,
> Fe4+(3d4,4s0) high spin state, O2-. And the multiplicity is set as 2*total
> spin+1=65 as the simulation supercell is 2x2x2.
>
>
>
> However, I noticed that in the output file, the total electrons in spin 1
> is 208 and 144 in spin 2 after Re-scaling.
>
> Spin 1
>
> Re-scaling the density matrix to get the right number of electrons for
> spin 1
>
> # Electrons Trace(P) Scaling
> factor
>
> 208 192.000
> 1.083
>
> Spin 2
>
> Re-scaling the density matrix to get the right number of electrons for
> spin 2
>
> # Electrons Trace(P) Scaling
> factor
>
> 144 160.000
> 0.900
>
>
>
> I am wondering why it is not 192 in spin 1 and 160 in spin 2. Am I correct
> in setting the multiplicity state? I am quite confused about this part. And
> my other question is how to accelerate the scf convergence, the results
> shown in the output seem to oscillate near the final energy for quite many
> steps. Can you help me with this, thank you for your help.
>
>
>
>
>
> &GLOBAL
>
> PROJECT SrFeO3_bulk
>
> RUN_TYPE ENERGY
>
> PRINT_LEVEL MEDIUM
>
> &END GLOBAL
>
>
>
> &FORCE_EVAL
>
> METHOD Quickstep
>
> &DFT
>
> UKS .TRUE.
>
> CHARGE 0
>
> MULTIPLICITY 65
>
> ! RELAX_MULTIPLICITY 1
>
> BASIS_SET_FILE_NAME BASIS_MOLOPT
>
> POTENTIAL_FILE_NAME GTH_POTENTIALS
>
> &POISSON
>
> PERIODIC XYZ
>
> &END POISSON
>
> &QS
>
> EXTRAPOLATION USE_GUESS ! required for K-Point sampling
>
> METHOD GPW
>
> &END QS
>
> &MGRID
>
> NGRIDS 4
>
> CUTOFF 500
>
> REL_CUTOFF 60
>
> &END MGRID
>
> &SCF
>
> SCF_GUESS ATOMIC
>
> EPS_SCF 1.0E-6
>
> MAX_SCF 200
>
> ADDED_MOS 40
>
> &DIAGONALIZATION
>
> ALGORITHM STANDARD
>
> EPS_ADAPT 0.01
>
> &END DIAGONALIZATION
>
> &OUTER_SCF
>
> EPS_SCF 1.0E-5
>
> MAX_SCF 3
>
> &END OUTER_SCF
>
> &SMEAR ON
>
> METHOD FERMI_DIRAC
>
> ELECTRONIC_TEMPERATURE [K] 500
>
> &END SMEAR
>
> &MIXING
>
> METHOD BROYDEN_MIXING
>
> ALPHA 0.4
>
> BETA 1.5
>
> NBROYDEN 8
>
> &END MIXING
>
> &END SCF
>
> &XC
>
> &XC_FUNCTIONAL PBE
>
> &END XC_FUNCTIONAL
>
> &END XC
>
> &KPOINTS
>
> SCHEME MONKHORST-PACK 4 4 4
>
> ! WAVEFUNCTIONS REAL
>
> SYMMETRY .TRUE.
>
> FULL_GRID .FALSE.
>
> PARALLEL_GROUP_SIZE -1
>
> &END KPOINTS
>
> &END DFT
>
> &SUBSYS
>
> &CELL
>
> ABC [angstrom] 3.91181515 3.91181515 3.91181515
>
> PERIODIC XYZ
>
> MULTIPLE_UNIT_CELL 2 2 2
>
> &END CELL
>
> &TOPOLOGY
>
> ! COORD_FILE_NAME sfo_mp-510624.cif
>
> ! COORD_FILE_FORMAT CIF
>
> MULTIPLE_UNIT_CELL 2 2 2
>
> &END TOPOLOGY
>
> &COORD
>
> SCALED
>
> Sr 0.5 0.5 0.5
>
> Fe 0.0 0.0 0.0
>
> O 0.5 0.0 0.0
>
> O 0.0 0.5 0.0
>
> O 0.0 0.0 0.5
>
> &END
>
> &KIND Sr
>
> ELEMENT Sr
>
> BASIS_SET DZVP-MOLOPT-SR-GTH
>
> POTENTIAL GTH-PBE-q10
>
> &BS
>
> &ALPHA
>
> NEL -2
>
> L 0
>
> N 5
>
> &END ALPHA
>
> &BETA
>
> NEL -2
>
> L 0
>
> N 5
>
> &END BETA
>
> &END BS
>
> &END KIND
>
> &KIND Fe
>
> ELEMENT Fe
>
> BASIS_SET DZVP-MOLOPT-SR-GTH
>
> POTENTIAL GTH-PBE-q16
>
> ! MAGNETIZATION 4
>
> &BS
>
> &ALPHA
>
> NEL -2 2
>
> L 0 2
>
> N 4 3
>
> &END ALPHA
>
> &BETA
>
> NEL -2 -6
>
> L 0 2
>
> N 4 3
>
> &END BETA
>
> &END BS
>
> &END KIND
>
> &KIND O
>
> ELEMENT O
>
> BASIS_SET DZVP-MOLOPT-SR-GTH
>
> POTENTIAL GTH-PBE-q6
>
> &BS
>
> &ALPHA
>
> NEL 2
>
> L 1
>
> N 2
>
> &END ALPHA
>
> &BETA
>
> NEL 2
>
> L 1
>
> N 2
>
> &END BETA
>
> &END BS
>
> &END KIND
>
> &END SUBSYS
>
> &END FORCE_EVAL
>
> --
> 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 c... at googlegroups.com <javascript:>.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/3ae28d6c-88ba-4b12-a3e1-b8ba905e5cea%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/3ae28d6c-88ba-4b12-a3e1-b8ba905e5cea%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191128/9add8bb0/attachment.htm>
More information about the CP2K-user
mailing list