update create.f with changes from NIST database
also add parameters for Cr and document in README file and change the code to create output files with .eam.alloy extension
This commit is contained in:
Axel Kohlmeyer
@ -278,16 +278,20 @@ eam database tool
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-----------------------------
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The tools/eam_database directory contains a Fortran program that will
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generate EAM alloy setfl potential files for any combination of 16
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generate EAM alloy setfl potential files for any combination of 17
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elements: Cu, Ag, Au, Ni, Pd, Pt, Al, Pb, Fe, Mo, Ta, W, Mg, Co, Ti,
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Zr. The files can then be used with the :doc:`pair_style eam/alloy <pair_eam>` command.
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Zr, Cr. The files can then be used with the :doc:`pair_style eam/alloy <pair_eam>` command.
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The tool is authored by Xiaowang Zhou (Sandia), xzhou at sandia.gov,
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and is based on his paper:
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with updates from Lucas Hale (NIST) lucas.hale at nist.gov and is based on his paper:
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X. W. Zhou, R. A. Johnson, and H. N. G. Wadley, Phys. Rev. B, 69,
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144113 (2004).
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The parameters for Cr were taken from:
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Lin Z B, Johnson R A and Zhigilei L V, Phys. Rev. B 77 214108 (2008).
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----------
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.. _eamgn:
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@ -446,3 +446,31 @@ Zr
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1.0
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0.85
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1.15
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Cr
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2.493879
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1.793835
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17.641302
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19.60545
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8.604593
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7.170494
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1.551848
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1.827556
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0.18533
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0.277995
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-2.022754
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0.039608
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-0.183611
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-2.245972
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-2.02
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0.00
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-0.056517
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0.439144
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0.456
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-2.020038
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24
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51.9961
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0.439144
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7.170494
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0.277995
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0.85
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1.15
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@ -1,22 +1,35 @@
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EAM database tool
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Xiaowang Zhou (Sandia), xzhou at sandia.gov
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Revised version including fixes from https://www.ctcms.nist.gov/potentials/entry/2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Al/
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based on this paper:
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X. W. Zhou, R. A. Johnson, and H. N. G. Wadley, Phys. Rev. B, 69,
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144113 (2004).
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Parameters for Cr were taken from:
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Lin Z B, Johnson R A and Zhigilei L V, Phys. Rev. B 77 214108 (2008)
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This tool can be used to create an DYNAMO-formatted EAM
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setfl file for alloy systems, using any combination
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of the elements discussed in the paper and listed in
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the EAM_code file, namely:
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Cu, Ag, Au, Ni, Pd, Pt, Al, Pb, Fe, Mo, Ta, W, Mg, Co, Ti, Zr
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Cu, Ag, Au, Ni, Pd, Pt, Al, Pb, Fe, Mo, Ta, W, Mg, Co, Ti, Zr, Cr
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WARNING: Please note that the parameter sets used here are all optimized
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for the pure metals of the individual elements and that mixing rules will
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be applied for creating the inter-element interactions. Those are inferior
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to models where the mixed terms were specifically optimized for particular
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alloys. Thus any potential files created with this tool should be used
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with care and test calculations (e.g. on multiple binary mixtures) performed
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to gauge the error.
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Steps:
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1) compile create.f -> a.out (e.g. gfortran create.f)
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2) edit the input file EAM.input to list 2 or more desired elements to include
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3) a.out < EAM.input will create an EAM *.set file
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4) in DYNAMO or LAMMPS lingo, this is a setfl file
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3) a.out < EAM.input will create an *.eam.alloy potential file
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4) in DYNAMO or LAMMPS context this file is referred to as a setfl file
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that can be used with the LAMMPS pair_style eam/alloy command
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@ -1,4 +1,5 @@
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C author: X. W. Zhou, xzhou@sandia.gov
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C updates by: Lucas Hale lucas.hale@nist.gov
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c open(unit=5,file='a.i')
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call inter
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c close(5)
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@ -9,6 +10,8 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
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c main subroutine. c
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ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
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subroutine inter
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implicit real*8 (a-h,o-z)
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implicit integer (i-m)
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character*80 atomtype,atommatch,outfile,outelem
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namelist /funccard/ atomtype
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common /pass1/ re(16),fe(16),rhoe(16),alpha(16),
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@ -17,9 +20,9 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
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* Fm0(16),Fm1(16),Fm2(16),Fm3(16),Fm4(16),
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* fnn(16),Fn(16),rhoin(16),rhoout(16),rhol(16),
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* rhoh(16),rhos(16)
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common /pass2/ ielement(16),amass(16),Fr(5000,16),
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* rhor(5000,16),z2r(5000,16,16),ntypes,blat(16),
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* nrho,drho,nr,dr,rc,outfile,outelem
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common /pass2/ amass(16),Fr(5000,16),rhor(5000,16),
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* z2r(5000,16,16),blat(16),drho,dr,rc,outfile,outelem
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common /pass3/ ielement(16),ntypes,nrho,nr
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ntypes=0
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10 continue
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atomtype='none'
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@ -69,7 +72,7 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
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read(10,*) ramda1(ntypes)
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read(10,*) rhol(ntypes)
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read(10,*) rhoh(ntypes)
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blat(ntypes)=sqrt(2.0)*re(ntypes)
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blat(ntypes)=sqrt(2.0_8)*re(ntypes)
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rhoin(ntypes)=rhol(ntypes)*rhoe(ntypes)
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rhoout(ntypes)=rhoh(ntypes)*rhoe(ntypes)
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else
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@ -91,15 +94,15 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
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if (alatmax .lt. blat(i)) alatmax=blat(i)
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if (rhoemax .lt. rhoe(i)) rhoemax=rhoe(i)
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2 continue
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rc=sqrt(10.0)/2.0*alatmax
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rst=0.5
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dr=rc/(nr-1.0)
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fmax=-1.0
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rc=sqrt(10.0_8)/2.0_8*alatmax
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rst=0.5_8
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dr=rc/(nr-1.0_8)
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fmax=-1.0_8
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do i1=1,ntypes
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do i2=1,i1
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if ( i1 .eq. i2) then
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do i=1,nr
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r=(i-1.0)*dr
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r=(i-1.0_8)*dr
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if (r .lt. rst) r=rst
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call prof(i1,r,fvalue)
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if (fmax .lt. fvalue) fmax=fvalue
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@ -109,7 +112,7 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
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end do
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else
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do i=1,nr
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r=(i-1.0)*dr
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r=(i-1.0_8)*dr
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if (r .lt. rst) r=rst
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call pair(i1,i2,r,psi)
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z2r(i,i1,i2)=r*psi
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@ -119,12 +122,13 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
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end do
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end do
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rhom=fmax
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if (rhom .lt. 2.0*rhoemax) rhom=2.0*rhoemax
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if (rhom .lt. 100.0) rhom=100.0
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drho=rhom/(nrho-1.0)
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if (rhom .lt. 2.0_8*rhoemax) rhom=2.0_8*rhoemax
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if (rhom .lt. 100.0_8) rhom=100.0_8
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drho=rhom/(nrho-1.0_8)
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do 6 it=1,ntypes
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do 7 i=1,nrho
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rhoF=(i-1.0)*drho
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rhoF=(i-1)*drho
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if (i .eq. 1) rhoF=0.0_8
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call embed(it,rhoF,emb)
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Fr(i,it)=emb
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7 continue
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@ -135,20 +139,24 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
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c This subroutine calculates the electron density. c
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ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
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subroutine prof(it,r,f)
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implicit real*8 (a-h,o-z)
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implicit integer (i-m)
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common /pass1/ re(16),fe(16),rhoe(16),alpha(16),
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* beta(16),beta1(16),A(16),B(16),cai(16),ramda(16),
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* ramda1(16),Fi0(16),Fi1(16),Fi2(16),Fi3(16),
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* Fm0(16),Fm1(16),Fm2(16),Fm3(16),Fm4(16),
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* fnn(16),Fn(16),rhoin(16),rhoout(16),rhol(16),
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* rhoh(16),rhos(16)
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f=fe(it)*exp(-beta1(it)*(r/re(it)-1.0))
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f=f/(1.0+(r/re(it)-ramda1(it))**20)
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f=fe(it)*exp(-beta1(it)*(r/re(it)-1.0_8))
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f=f/(1.0_8+(r/re(it)-ramda1(it))**20)
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return
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end
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ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
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c This subroutine calculates the pair potential. c
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ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
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subroutine pair(it1,it2,r,psi)
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implicit real*8 (a-h,o-z)
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implicit integer (i-m)
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common /pass1/ re(16),fe(16),rhoe(16),alpha(16),
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* beta(16),beta1(16),A(16),B(16),cai(16),ramda(16),
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* ramda1(16),Fi0(16),Fi1(16),Fi2(16),Fi3(16),
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@ -156,25 +164,25 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
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* fnn(16),Fn(16),rhoin(16),rhoout(16),rhol(16),
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* rhoh(16),rhos(16)
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if (it1 .eq. it2) then
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psi1=A(it1)*exp(-alpha(it1)*(r/re(it1)-1.0))
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psi1=psi1/(1.0+(r/re(it1)-cai(it1))**20)
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psi2=B(it1)*exp(-beta(it1)*(r/re(it1)-1.0))
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psi2=psi2/(1.0+(r/re(it1)-ramda(it1))**20)
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psi1=A(it1)*exp(-alpha(it1)*(r/re(it1)-1.0_8))
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psi1=psi1/(1.0_8+(r/re(it1)-cai(it1))**20)
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psi2=B(it1)*exp(-beta(it1)*(r/re(it1)-1.0_8))
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psi2=psi2/(1.0_8+(r/re(it1)-ramda(it1))**20)
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psi=psi1-psi2
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else
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psi1=A(it1)*exp(-alpha(it1)*(r/re(it1)-1.0))
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psi1=psi1/(1.0+(r/re(it1)-cai(it1))**20)
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psi2=B(it1)*exp(-beta(it1)*(r/re(it1)-1.0))
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psi2=psi2/(1.0+(r/re(it1)-ramda(it1))**20)
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psi1=A(it1)*exp(-alpha(it1)*(r/re(it1)-1.0_8))
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psi1=psi1/(1.0_8+(r/re(it1)-cai(it1))**20)
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psi2=B(it1)*exp(-beta(it1)*(r/re(it1)-1.0_8))
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psi2=psi2/(1.0_8+(r/re(it1)-ramda(it1))**20)
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psia=psi1-psi2
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psi1=A(it2)*exp(-alpha(it2)*(r/re(it2)-1.0))
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psi1=psi1/(1.0+(r/re(it2)-cai(it2))**20)
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psi2=B(it2)*exp(-beta(it2)*(r/re(it2)-1.0))
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psi2=psi2/(1.0+(r/re(it2)-ramda(it2))**20)
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psi1=A(it2)*exp(-alpha(it2)*(r/re(it2)-1.0_8))
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psi1=psi1/(1.0_8+(r/re(it2)-cai(it2))**20)
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psi2=B(it2)*exp(-beta(it2)*(r/re(it2)-1.0_8))
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psi2=psi2/(1.0_8+(r/re(it2)-ramda(it2))**20)
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psib=psi1-psi2
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call prof(it1,r,f1)
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call prof(it2,r,f2)
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psi=0.5*(f2/f1*psia+f1/f2*psib)
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psi=0.5_8*(f2/f1*psia+f1/f2*psib)
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endif
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return
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end
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@ -182,6 +190,8 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
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c This subroutine calculates the embedding energy. c
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ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
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subroutine embed(it,rho,emb)
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implicit real*8 (a-h,o-z)
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implicit integer (i-m)
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common /pass1/ re(16),fe(16),rhoe(16),alpha(16),
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* beta(16),beta1(16),A(16),B(16),cai(16),ramda(16),
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* ramda1(16),Fi0(16),Fi1(16),Fi2(16),Fi3(16),
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@ -193,18 +203,20 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
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else
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Fm33=Fm4(it)
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endif
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if (rho .lt. rhoin(it)) then
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if (rho .eq. 0.0_8) then
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emb = 0.0_8
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else if (rho .lt. rhoin(it)) then
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emb=Fi0(it)+
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* Fi1(it)*(rho/rhoin(it)-1.0)+
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* Fi2(it)*(rho/rhoin(it)-1.0)**2+
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* Fi3(it)*(rho/rhoin(it)-1.0)**3
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* Fi1(it)*(rho/rhoin(it)-1.0_8)+
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* Fi2(it)*(rho/rhoin(it)-1.0_8)**2+
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* Fi3(it)*(rho/rhoin(it)-1.0_8)**3
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else if (rho .lt. rhoout(it)) then
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emb=Fm0(it)+
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* Fm1(it)*(rho/rhoe(it)-1.0)+
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* Fm2(it)*(rho/rhoe(it)-1.0)**2+
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* Fm33*(rho/rhoe(it)-1.0)**3
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* Fm1(it)*(rho/rhoe(it)-1.0_8)+
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* Fm2(it)*(rho/rhoe(it)-1.0_8)**2+
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* Fm33*(rho/rhoe(it)-1.0_8)**3
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else
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emb=Fn(it)*(1.0-fnn(it)*log(rho/rhos(it)))*
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emb=Fn(it)*(1.0_8-fnn(it)*log(rho/rhos(it)))*
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* (rho/rhos(it))**fnn(it)
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endif
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return
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@ -213,6 +225,8 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
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c write out set file. c
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ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
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subroutine writeset
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implicit real*8 (a-h,o-z)
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implicit integer (i-m)
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character*80 outfile,outelem
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common /pass1/ re(16),fe(16),rhoe(16),alpha(16),
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* beta(16),beta1(16),A(16),B(16),cai(16),ramda(16),
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@ -220,16 +234,20 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
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* Fm0(16),Fm1(16),Fm2(16),Fm3(16),Fm4(16),
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* fnn(16),Fn(16),rhoin(16),rhoout(16),rhol(16),
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* rhoh(16),rhos(16)
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common /pass2/ ielement(16),amass(16),Fr(5000,16),
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* rhor(5000,16),z2r(5000,16,16),ntypes,blat(16),
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* nrho,drho,nr,dr,rc,outfile,outelem
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common /pass2/ amass(16),Fr(5000,16),rhor(5000,16),
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* z2r(5000,16,16),blat(16),drho,dr,rc,outfile,outelem
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common /pass3/ ielement(16),ntypes,nrho,nr
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character*80 struc
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character(8) date
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struc='fcc'
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outfile = outfile(1:index(outfile,' ')-1)//'.set'
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outfile = outfile(1:index(outfile,' ')-1)//'.eam.alloy'
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open(unit=1,file=outfile)
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write(1,*)
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write(1,*)
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write(1,*)
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call date_and_time(DATE=date)
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write(1,*) ' DATE: ',date(1:4),'-',date(5:6),'-',date(7:8),' ',
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* 'CONTRIBUTOR: Xiaowang Zhou xzhou@sandia.gov and ',
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* 'Lucas Hale lucas.hale@nist.gov ',
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* 'CITATION: X. W. Zhou, R. A. Johnson, ',
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* 'H. N. G. Wadley, Phys. Rev. B, 69, 144113(2004)'
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write(1,8)ntypes,outelem
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8 format(i5,' ',a24)
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write(1,9)nrho,drho,nr,dr,rc
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