Commit e60e6434 authored by sjplimp's avatar sjplimp
Browse files 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4666 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent bce3ded4

tools/EAM_database/EAM.input

0 → 100644
+9 −0
Original line number Diff line number Diff line 
 &funccard

 atomtype='Ta'

 &end

 &funccard

 atomtype='Cu'

 &end

 &funccard

 &end

tools/EAM_database/EAM_code

0 → 100644
+448 −0
Original line number Diff line number Diff line 
Cu

2.556162

1.554485

21.175871

21.175395

8.127620

4.334731

0.396620

0.548085

0.308782

0.756515

-2.170269

-0.263788

1.088878

-0.817603

-2.19

0.00

0.561830

-2.100595

0.310490

-2.186568

29

63.546

-2.100595

4.334731

0.756515

0.85

1.15

Ag

2.891814

1.106232

14.604100

14.604144

9.132010

4.870405

0.277758

0.419611

0.339710

0.750758

-1.729364

-0.255882

0.912050

-0.561432

-1.75

0.00

0.744561

-1.150650

0.783924

-1.748423

47

107.8682

-1.150650

4.870405

0.750758

0.85

1.15

Au

2.885034

1.529021

19.991632

19.991509

9.516052

5.075228

0.229762

0.356666

0.356570

0.748798

-2.937772

-0.500288

1.601954

-0.835530

-2.98

0.00

1.706587

-1.134778

1.021095

-2.978815

79

196.96654

-1.134778

5.075228

0.748798

0.85

1.15

Ni

2.488746

2.007018

27.562015

27.562031

8.383453

4.471175

0.429046

0.633531

0.443599

0.820658

-2.693513

-0.076445

0.241442

-2.375626

-2.70

0.00

0.265390

-0.152856

0.445470

-2.7

28

58.6934

-0.152856

4.471175

0.820658

0.85

1.15

Pd

2.750897

1.595417

21.335246

21.940073

8.697397

4.638612

0.406763

0.598880

0.397263

0.754799

-2.321006

-0.473983

1.615343

-0.231681

-2.36

0.00

1.481742

-1.675615

1.130000

-2.352753

46

106.42

-1.675615

4.638612

0.754799

0.85

1.15

Pt

2.771916

2.336509

33.367564

35.205357

7.105782

3.789750

0.556398

0.696037

0.385255

0.770510

-1.455568

-2.149952

0.528491

1.222875

-4.17

0.00

3.010561

-2.420128

1.450000

-4.145597

78

195.08

-2.420128

3.789750

0.770510

0.25

1.15

Al

2.863924

1.403115

20.418205

23.195740

6.613165

3.527021

0.314873

0.365551

0.379846

0.759692

-2.807602

-0.301435

1.258562

-1.247604

-2.83

0.00

0.622245

-2.488244

0.785902

-2.824528

13

26.981539

-2.488244

3.527021

0.759692

0.85

1.15

Pb

3.499723

0.647872

8.450154

8.450063

9.121799

5.212457

0.161219

0.236884

0.250805

0.764955

-1.422370

-0.210107

0.682886

-0.529378

-1.44

0.00

0.702726

-0.538766

0.935380

-1.439436

82

207.2

-0.538766

5.212457

0.764955

0.85

1.15

Fe

2.481987

1.885957

20.041463

20.041463

9.818270

5.236411

0.392811

0.646243

0.170306

0.340613

-2.534992

-0.059605

0.193065

-2.282322

-2.54

0.00

0.200269

-0.148770

0.391750

-2.539945

26

55.847

-0.148770

5.236411

0.340613

0.85

1.15

Mo

2.728100

2.723710

29.354065

29.354065

8.393531

4.476550

0.708787

1.120373

0.137640

0.275280

-3.692913

-0.178812

0.380450

-3.133650

-3.71

0.00

0.875874

0.776222

0.790879

-3.712093

42

95.94

0.776222

4.476550

0.275280

0.85

1.15

Ta

2.860082

3.086341

33.787168

33.787168

8.489528

4.527748

0.611679

1.032101

0.176977

0.353954

-5.103845

-0.405524

1.112997

-3.585325

-5.14

0.00

1.640098

0.221375

0.848843

-5.141526

73

180.9479

0.221375

4.527748

0.353954

0.85

1.15

W

2.740840

3.487340

37.234847

37.234847

8.900114

4.746728

0.882435

1.394592

0.139209

0.278417

-4.946281

-0.148818

0.365057

-4.432406

-4.96

0.00

0.661935

0.348147

0.582714

-4.961306

74

183.84

0.348147

4.746728

0.278417

0.85

1.15

Mg

3.196291

0.544323

7.132600

7.132600

10.228708

5.455311

0.137518

0.225930

0.5

1.0

-0.896473

-0.044291

0.162232

-0.689950

-0.90

0.00

0.122838

-0.226010

0.431425

-0.899702

12

24.305

-0.226010

5.455311

1.0

0.85

1.15

Co

2.505979

1.975299

27.206789

27.206789

8.679625

4.629134

0.421378

0.640107

0.5

1.0

-2.541799

-0.219415

0.733381

-1.589003

-2.56

0.00

0.705845

-0.687140

0.694608

-2.559307

27

58.9332

-0.687140

4.629134

1.0

0.85

1.15

Ti

2.933872

1.863200

25.565138

25.565138

8.775431

4.680230

0.373601

0.570968

0.5

1.0

-3.203773

-0.198262

0.683779

-2.321732

-3.22

0.00

0.608587

-0.750710

0.558572

-3.219176

22

47.88

-0.750710

4.680230

1.0

0.85

1.15

Zr

3.199978

2.230909

30.879991

30.879991

8.559190

4.564902

0.424667

0.640054

0.5

1.0

-4.485793

-0.293129

0.990148

-3.202516

-4.51

0.00

0.928602

-0.981870

0.597133

-4.509025

40

91.224

-0.981870

4.564902

1.0

0.85

1.15

tools/EAM_database/README

0 → 100644
+22 −0
Original line number Diff line number Diff line 
EAM database tool

Xiaowang Zhou (Sandia), xzhou at sandia.gov



based on this paper:



X. W. Zhou, R. A. Johnson, and H. N. G. Wadley, Phys. Rev. B, 69,

144113 (2004).



This tool can be used to create an DYNAMO-formatted EAM

setfl file for alloy systems, using any combination 

of the elements discussed in the paper and listed in

the EAM_code file, namely:



Cu, Ag, Au, Ni, Pd, Pt, Al, Pb, Fe, Mo, Ta, W, Mg, Co, Ti, Zr



Steps:



1) compile create.f -> a.out  (e.g. gfortran create.f)

2) edit the input file EAM.input to list 2 or more desired elements to include

3) a.out < EAM.input will create an EAM *.set file

4) in DYNAMO or LAMMPS lingo, this is a setfl file

   that can be used with the LAMMPS pair_style eam/alloy command

tools/EAM_database/create.f

0 → 100644
+248 −0
Original line number Diff line number Diff line 
C author: X. W. Zhou, xzhou@sandia.gov

c      open(unit=5,file='a.i')

      call inter

c      close(5)

      call writeset

      stop

      end

ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc

c main subroutine.                                                c

ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc

      subroutine inter

      character*80 atomtype,atommatch,outfile,outelem

      namelist /funccard/ atomtype

      common /pass1/ re(16),fe(16),rhoe(16),alpha(16),

     *   beta(16),beta1(16),A(16),B(16),cai(16),ramda(16),

     *   ramda1(16),Fi0(16),Fi1(16),Fi2(16),Fi3(16),

     *   Fm0(16),Fm1(16),Fm2(16),Fm3(16),Fm4(16),

     *   fnn(16),Fn(16),rhoin(16),rhoout(16),rhol(16),

     *   rhoh(16),rhos(16)

      common /pass2/ ielement(16),amass(16),Fr(5000,16),

     *   rhor(5000,16),z2r(5000,16,16),ntypes,blat(16),

     *   nrho,drho,nr,dr,rc,outfile,outelem

      ntypes=0

10    continue

      atomtype='none'

      read(5,funccard)

      if (atomtype .eq. 'none') goto 1200

      open(unit=10,file='EAM_code',form='FORMATTED',status='OLD')

11    read(10,9501,end=1210)atommatch

9501  format(a80)

      if (atomtype .eq. atommatch) then

         ntypes=ntypes+1

         length=len_trim(outfile)

         if (length .eq. len(outfile)) then

            outfile = atomtype

         else

            outfile = outfile(1:length)//atomtype

         endif

         length=len_trim(outelem)

         if (length .eq. len(outelem)) then

            outelem = atomtype

         else

            outelem = outelem(1:length)//' '//atomtype

         endif

         read(10,*) re(ntypes)

         read(10,*) fe(ntypes)

         read(10,*) rhoe(ntypes)

         read(10,*) rhos(ntypes)

         read(10,*) alpha(ntypes)

         read(10,*) beta(ntypes)

         read(10,*) A(ntypes)

         read(10,*) B(ntypes)

         read(10,*) cai(ntypes)

         read(10,*) ramda(ntypes)

         read(10,*) Fi0(ntypes)

         read(10,*) Fi1(ntypes)

         read(10,*) Fi2(ntypes)

         read(10,*) Fi3(ntypes)

         read(10,*) Fm0(ntypes)

         read(10,*) Fm1(ntypes)

         read(10,*) Fm2(ntypes)

         read(10,*) Fm3(ntypes)

         read(10,*) fnn(ntypes)

         read(10,*) Fn(ntypes)

         read(10,*) ielement(ntypes)

         read(10,*) amass(ntypes)

         read(10,*) Fm4(ntypes)

         read(10,*) beta1(ntypes)

         read(10,*) ramda1(ntypes)

         read(10,*) rhol(ntypes)

         read(10,*) rhoh(ntypes)

         blat(ntypes)=sqrt(2.0)*re(ntypes)

         rhoin(ntypes)=rhol(ntypes)*rhoe(ntypes)

         rhoout(ntypes)=rhoh(ntypes)*rhoe(ntypes)

      else

         do 1 i=1,27

1        read(10,*)vtmp

         goto 11

      endif

      close(10)

      goto 10

1210  write(6,*)'error: atom type ',atomtype,' not found'

      stop

1200  continue

      nr=2000

      nrho=2000

      alatmax=blat(1)

      rhoemax=rhoe(1)

      do 2 i=2,ntypes

         if (alatmax .lt. blat(i)) alatmax=blat(i)

         if (rhoemax .lt. rhoe(i)) rhoemax=rhoe(i)

2     continue

      rc=sqrt(10.0)/2.0*alatmax

      rst=0.5

      dr=rc/(nr-1.0)

      fmax=-1.0

      do 3 i1=1,ntypes

      do 3 i2=1,i1

      if ( i1 .eq. i2) then

         do 4 i=1,nr

            r=(i-1.0)*dr

            if (r .lt. rst) r=rst

            call prof(i1,r,fvalue)

            if (fmax .lt. fvalue) fmax=fvalue

            rhor(i,i1)=fvalue

            call pair(i1,i2,r,psi)

            z2r(i,i1,i2)=r*psi

4        continue

      else

         do 5 i=1,nr

            r=(i-1.0)*dr

            if (r .lt. rst) r=rst

            call pair(i1,i2,r,psi)

            z2r(i,i1,i2)=r*psi

            z2r(i,i2,i1)=z2r(i,i1,i2)

5        continue

      endif

3     continue

      rhom=fmax

      if (rhom .lt. 2.0*rhoemax) rhom=2.0*rhoemax

      if (rhom .lt. 100.0) rhom=100.0

      drho=rhom/(nrho-1.0)

      do 6 it=1,ntypes

      do 7 i=1,nrho

         rhoF=(i-1.0)*drho

         call embed(it,rhoF,emb)

         Fr(i,it)=emb

7     continue

6     continue

      return

      end

ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc

c This subroutine calculates the electron density.                c

ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc

      subroutine prof(it,r,f)

      common /pass1/ re(16),fe(16),rhoe(16),alpha(16),

     *   beta(16),beta1(16),A(16),B(16),cai(16),ramda(16),

     *   ramda1(16),Fi0(16),Fi1(16),Fi2(16),Fi3(16),

     *   Fm0(16),Fm1(16),Fm2(16),Fm3(16),Fm4(16),

     *   fnn(16),Fn(16),rhoin(16),rhoout(16),rhol(16),

     *   rhoh(16),rhos(16)

      f=fe(it)*exp(-beta1(it)*(r/re(it)-1.0))

      f=f/(1.0+(r/re(it)-ramda1(it))**20)

      return

      end

ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc

c This subroutine calculates the pair potential.                  c

ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc

      subroutine pair(it1,it2,r,psi)

      common /pass1/ re(16),fe(16),rhoe(16),alpha(16),

     *   beta(16),beta1(16),A(16),B(16),cai(16),ramda(16),

     *   ramda1(16),Fi0(16),Fi1(16),Fi2(16),Fi3(16),

     *   Fm0(16),Fm1(16),Fm2(16),Fm3(16),Fm4(16),

     *   fnn(16),Fn(16),rhoin(16),rhoout(16),rhol(16),

     *   rhoh(16),rhos(16)

      if (it1 .eq. it2) then

         psi1=A(it1)*exp(-alpha(it1)*(r/re(it1)-1.0))

         psi1=psi1/(1.0+(r/re(it1)-cai(it1))**20)

         psi2=B(it1)*exp(-beta(it1)*(r/re(it1)-1.0))

         psi2=psi2/(1.0+(r/re(it1)-ramda(it1))**20)

         psi=psi1-psi2

      else

         psi1=A(it1)*exp(-alpha(it1)*(r/re(it1)-1.0))

         psi1=psi1/(1.0+(r/re(it1)-cai(it1))**20)

         psi2=B(it1)*exp(-beta(it1)*(r/re(it1)-1.0))

         psi2=psi2/(1.0+(r/re(it1)-ramda(it1))**20)

         psia=psi1-psi2

         psi1=A(it2)*exp(-alpha(it2)*(r/re(it2)-1.0))

         psi1=psi1/(1.0+(r/re(it2)-cai(it2))**20)

         psi2=B(it2)*exp(-beta(it2)*(r/re(it2)-1.0))

         psi2=psi2/(1.0+(r/re(it2)-ramda(it2))**20)

         psib=psi1-psi2

         call prof(it1,r,f1)

         call prof(it2,r,f2)

         psi=0.5*(f2/f1*psia+f1/f2*psib)

      endif

      return

      end

ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc

c This subroutine calculates the embedding energy.                c

ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc

      subroutine embed(it,rho,emb)

      common /pass1/ re(16),fe(16),rhoe(16),alpha(16),

     *   beta(16),beta1(16),A(16),B(16),cai(16),ramda(16),

     *   ramda1(16),Fi0(16),Fi1(16),Fi2(16),Fi3(16),

     *   Fm0(16),Fm1(16),Fm2(16),Fm3(16),Fm4(16),

     *   fnn(16),Fn(16),rhoin(16),rhoout(16),rhol(16),

     *   rhoh(16),rhos(16)

      if (rho .lt. rhoe(it)) then

         Fm33=Fm3(it)

      else 

         Fm33=Fm4(it)

      endif

      if (rho .lt. rhoin(it)) then

         emb=Fi0(it)+

     *       Fi1(it)*(rho/rhoin(it)-1.0)+

     *       Fi2(it)*(rho/rhoin(it)-1.0)**2+

     *       Fi3(it)*(rho/rhoin(it)-1.0)**3

      else if (rho .lt. rhoout(it)) then

         emb=Fm0(it)+

     *       Fm1(it)*(rho/rhoe(it)-1.0)+

     *       Fm2(it)*(rho/rhoe(it)-1.0)**2+

     *       Fm33*(rho/rhoe(it)-1.0)**3

      else

         emb=Fn(it)*(1.0-fnn(it)*log(rho/rhos(it)))*

     *       (rho/rhos(it))**fnn(it)

      endif

      return

      end

ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc

c write out set file.                                             c

ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc

      subroutine writeset

      character*80 outfile,outelem

      common /pass1/ re(16),fe(16),rhoe(16),alpha(16),

     *   beta(16),beta1(16),A(16),B(16),cai(16),ramda(16),

     *   ramda1(16),Fi0(16),Fi1(16),Fi2(16),Fi3(16),

     *   Fm0(16),Fm1(16),Fm2(16),Fm3(16),Fm4(16),

     *   fnn(16),Fn(16),rhoin(16),rhoout(16),rhol(16),

     *   rhoh(16),rhos(16)

      common /pass2/ ielement(16),amass(16),Fr(5000,16),

     *   rhor(5000,16),z2r(5000,16,16),ntypes,blat(16),

     *   nrho,drho,nr,dr,rc,outfile,outelem

      character*80 struc

      struc='fcc'

      outfile = outfile(1:index(outfile,' ')-1)//'.set'

      open(unit=1,file=outfile)

      write(1,*)

      write(1,*)

      write(1,*)

      write(1,8)ntypes,outelem

8     format(i5,' ',a24)

      write(1,9)nrho,drho,nr,dr,rc

9     format(i5,e24.16,i5,2e24.16)

      do 10 i=1,ntypes

      write(1,11)ielement(i),amass(i),blat(i),struc

      write(1,12)(Fr(j,i),j=1,nrho)

      write(1,12)(rhor(j,i),j=1,nr)

10    continue

11    format(i5,2g15.5,a8)

12    format(5e24.16)

      do 13 i1=1,ntypes

      do 13 i2=1,i1

      write(1,12)(z2r(i,i1,i2),i=1,nr)

13    continue

      close(1)

      return

      end

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