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polB
Date: 2017/04/21 13:47
Name: SH


Dear all,

I have calculated the polarization of single-layer black phospohrus using polB.

The collinear caculations are OK. But the noncollinear calculations (including spin-orbit coupling) tell the system is metallic!

The calculated results are here..

Previous eigenvalue solver = Band
atomnum = 4
ChemP = -0.169286727905 (Hartree)
E_Temp = 300.000000000000 (K)
Total_SpinS = 0.000000000000 (K)
Spin treatment = non-collinear

r-space primitive vector (Bohr)
tv1= 6.232922 0.000000 0.000000
tv2= 0.000000 8.738700 0.000000
tv3= 0.000000 0.000000 37.794520
k-space primitive vector (Bohr^-1)
rtv1= 1.008064 0.000000 0.000000
rtv2= 0.000000 0.719007 0.000000
rtv3= 0.000000 0.000000 0.166246

Cell_Volume=2058.578131 (Bohr^3)

Specify the number of grids to discretize reciprocal a-, b-, and c-vectors
(e.g 2 4 3)
k1 0.00000 0.06250 0.12500 0.18750 0.25000 0.31250 0.37500 0.43750 0.50000 0.56250 0.62500 0.68750 0.75000 0.81250 0.87500 0.93750
k2 0.00000 0.06250 0.12500 0.18750 0.25000 0.31250 0.37500 0.43750 0.50000 0.56250 0.62500 0.68750 0.75000 0.81250 0.87500 0.93750
k3 0.00000

Specify the direction of polarization as reciprocal a-, b-, and c-vectors
(e.g 0 0 1 )
calculating the polarization along the b-axis ....

The number of strings for Berry phase : AB mesh=16

calculating the polarization along the b-axis .... 1/ 2
Metallic !!
Metallic !!
Metallic !!
Metallic !!

......

***************************************************************
Electric polarization (muC/cm^2) : Berry phase
***************************************************************

Background Core Electron Total

Px -0.00000000 86.61765583 -nan -nan
Py -0.00000000 242.87990603 -nan -nan
Pz -0.00000000 1050.44561810 -nan -nan



And the input file is here..

System.CurrrentDirectory ./ # default=./
System.Name P
level.of.stdout 2 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
HS.fileout on
memory.usage.fileout off
scf.restart off

Species.Number 1
<Definition.of.Atomic.Species
P P8.0-s4p4d1 P_PBE13
Definition.of.Atomic.Species>

Atoms.Number 4
Atoms.SpeciesAndCoordinates.Unit frac # ang|au|frac
<Atoms.SpeciesAndCoordinates
1 P 0.0000000000 0.5892191217 0.4474197434 2.5 2.5
2 P 0.0000000000 0.4107808783 0.5525802566 2.5 2.5
3 P 0.5000000000 0.0892191317 0.5525802566 2.5 2.5
4 P 0.5000000000 0.9107808683 0.4474197434 2.5 2.5
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit ang # ang|au
<Atoms.UnitVectors
3.2983204210 0.0000000000 0.0000000000
0.0000000000 4.6243213707 0.0000000000
0.0000000000 0.0000000000 20.0000000000
Atoms.UnitVectors>

scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization nc # on|off|nc
scf.SpinOrbit.Coupling on
scf.ElectronicTemperature 300 # default=300 (K)
scf.energycutoff 200 # default=150 (Ry)
scf.maxIter 100 # default=40
scf.EigenvalueSolver band # DC|GDC|Cluster|Band
scf.Kgrid 20 14 1 # means n1 x n2 x n3
scf.Mixing.History 40 # default=5
scf.Mixing.StartPulay 20 # default=6
scf.Mixing.EveryPulay 1
scf.criterion 1.0e-8 # default=1.0e-6 (Hartree)
scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstevx
scf.Mixing.Type Rmm-Diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk




in polB.c
EigenVal3[spin][i] = EigenVal1[spin][i]; <- line 585
printf("%lf\n", EigenVal1[spin][i]); <- I inserted this statement for checking the eigenvalue
I found the eigenvalues is different from those is P.out file obtained by openmx.

How can I fix it?

Thanks for your help in advance.

Regards,

SH


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Re: polB ( No.1 )
Date: 2017/04/22 00:42
Name: Naoya Yamaguchi

Hi,

Your calculation by OpenMX is performed with k-points: 20x14x1.
So, I think you should run polB along c-axis (0 0 1) if you want to investigate the polarization perpendicular to the 2D system.
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