[Wien] Re: min force
L. D. Marks
L-marks at northwestern.edu
Mon Aug 23 21:16:20 CEST 2004
When I look with a grep at your case.outputM, this is what I get is shown
below. In the first step, you'll see that the energy does not follow a
smooth, linear sequence as the step is reduced but instead is oscillating.
You will also see two warnings, one that the curvature condition failed,
and another that you might have inconsistent forces/energy.
In order to minimize the forces to 0.1 (! a very small number) you have to
have a high-quality, well converged calculation. It looks like you do not.
Without inspecting how you did your calculation (which is your job to do),
I cannot say what has gone wrong, but I can see that it is the runXYZ_lapw
is not "good enough" to warrant minimization to 0.1.
grep -e :WARN -e :MIN -e :ENE -e DD qqq
:MIN Minimizing for 24 parameters
:ENE Retrived energy -67.7541190000000029
:MIN IT NF E RELDF PRELDF RELDX STPPAR D*STEP
NPRELDF
:DD7DOG Newton Step, radius 0.125E-02
:ENE Retrived energy -67.7541140000000013
:DD7DOG Cauchy Step 0.276 Radius 0.312E-03
:ENE Retrived energy -67.7541039999999981
:DD7DOG Cauchy Step 0.028 Radius 0.312E-04
:ENE Retrived energy -67.7541209999999978
:WARNING, CURVATURE CONDITION FAILED
:WARNING, S.Y WAS 0.251222294751182701E-008
:MIN 1 4-0.5000D+00 0.4D-05 0.3D-06 0.6D-06 0.4D+02 0.3D-04
0.5D-05
:DD7DOG Cauchy Step 0.040 Radius 0.625E-04
:ENE Retrived energy -67.7541159999999962
:DD7DOG Cauchy Step 0.004 Radius 0.625E-05
:ENE Retrived energy -67.7541209999999978
:DD7DOG Cauchy Step 0.002 Radius 0.312E-05
:ENE Retrived energy -67.7541200000014214
:DD7DOG Cauchy Step 0.000 Radius 0.312E-06
:ENE Retrived energy -67.7541209999999978
:DD7DOG Cauchy Step 0.000 Radius 0.156E-06
:ENE Retrived energy -67.7541209999999978
:DD7DOG Cauchy Step 0.000 Radius 0.781E-07
:ENE Retrived energy -67.7541209999999978
:DD7DOG Cauchy Step 0.000 Radius 0.390E-07
:ENE Retrived energy -67.7541209999999978
:DD7DOG Cauchy Step 0.000 Radius 0.195E-07
:ENE Retrived energy -67.7541209999999978
:DD7DOG Cauchy Step 0.000 Radius 0.976E-08
:ENE Retrived energy -67.7541209999999978
:DD7DOG Cauchy Step 0.000 Radius 0.488E-08
:ENE Retrived energy -67.7541209999999978
:DD7DOG Cauchy Step 0.000 Radius 0.244E-08
:ENE Retrived energy -67.7541209999999978
:DD7DOG Cauchy Step 0.000 Radius 0.122E-08
:ENE Retrived energy -67.7541209999999978
:DD7DOG Cauchy Step 0.000 Radius 0.610E-09
:ENE Retrived energy -67.7541209999999978
:DD7DOG Cauchy Step 0.000 Radius 0.305E-09
:ENE Retrived energy -67.7541209999999978
:DD7DOG Cauchy Step 0.000 Radius 0.152E-09
:ENE Retrived energy -67.7541209999999978
:DD7DOG Cauchy Step 0.000 Radius 0.762E-10
:ENE Retrived energy -67.7541209999999978
:DD7DOG Cauchy Step 0.000 Radius 0.381E-10
:ENE Retrived energy -67.7541209999999978
:DD7DOG Cauchy Step 0.000 Radius 0.191E-10
:ENE Retrived energy -67.7541209999999978
:DD7DOG Cauchy Step 0.000 Radius 0.953E-11
:ENE Retrived energy -67.7541209999999978
:DD7DOG Cauchy Step 0.000 Radius 0.476E-11
:ENE Retrived energy -67.7541209999999978
:DD7DOG Cauchy Step 0.000 Radius 0.238E-11
:ENE Retrived energy -67.7541209999999978
:DD7DOG Cauchy Step 0.000 Radius 0.119E-11
:ENE Retrived energy -67.7541209999999978
:MIN 2 26-0.5000D+00 0.0D+00 0.1D-13 0.2D-13 0.1D+10 0.1D-11
0.7D-05
:MIN I FINAL X(I) D(I) G(I)
:MIN Probably converged to numerical accuracy
:WARNING you might have inconsistent Forces/Energies
:MIN BFGS minimizer drmng terminating
:MIN Final function value -0.500001999999994950
On Mon, 23 Aug 2004, WANG YX wrote:
> Dear Dr. L. Marks，
>
> Even if I use the newest version by PORT option, the force on some atom still large.
> Why?
>
>
>
>
>
> --------------------------------------------------
> S T R U C T U R A L I N F O R M A T I O N
> --------------------------------------------------
>
>
> SUBSTANCE = Title
>
> LATTICE = P
> LATTICE CONSTANTS ARE = 7.4546000 7.4546000 37.2730000
> NUMBER OF ATOMS IN UNITCELL = 8
> Found 6 prior iterations
> Minimization Method: PORT
> force converg.:natom,i 1 1 0.0000D+00 0.1000 Converged
> force converg.:natom,i 1 2 0.0000D+00 0.1000 Converged
> force converg.:natom,i 1 3 -0.8500D-01 0.1000 Converged
> force converg.:natom,i 2 1 0.0000D+00 0.1000 Converged
> force converg.:natom,i 2 2 0.0000D+00 0.1000 Converged
> force converg.:natom,i 2 3 0.0000D+00 0.1000 Converged
> force converg.:natom,i 3 1 0.0000D+00 0.1000 Converged
> force converg.:natom,i 3 2 0.0000D+00 0.1000 Converged
> force converg.:natom,i 3 3 0.1333D+01 0.1000 Active
> force converg.:natom,i 4 1 0.0000D+00 0.1000 Converged
> force converg.:natom,i 4 2 0.0000D+00 0.1000 Converged
> force converg.:natom,i 4 3 0.3460D+00 0.1000 Active
> force converg.:natom,i 5 1 0.0000D+00 0.1000 Converged
> force converg.:natom,i 5 2 0.0000D+00 0.1000 Converged
> force converg.:natom,i 5 3 0.4510D+00 0.1000 Active
> force converg.:natom,i 6 1 0.0000D+00 0.1000 Converged
> force converg.:natom,i 6 2 0.0000D+00 0.1000 Converged
> force converg.:natom,i 6 3 0.1168D+01 0.1000 Active
> force converg.:natom,i 7 1 0.0000D+00 0.1000 Converged
> force converg.:natom,i 7 2 0.0000D+00 0.1000 Converged
> force converg.:natom,i 7 3 -0.4600D-01 0.1000 Converged
> force converg.:natom,i 8 1 0.0000D+00 0.1000 Converged
> force converg.:natom,i 8 2 0.0000D+00 0.1000 Converged
> force converg.:natom,i 8 3 0.0000D+00 0.1000 Converged
> mean tolf value: 0.100000000000000005E-003
> number of parameters 24
> energy -67.7541200000014214
> :MIN Minimizing for 24 parameters
> :DRMNG Calling drmng 1
>
> NONDEFAULT VALUES....
> INITH..... IV(25) = 0
> XCTOL..... V(33) = 0.2000000D-05
> in func,nparam 24
> :ENE Retrived energy -67.7541190000000029
> X Y Z HX HY HZ
> 0.0000000 0.0000000 10.9479668 3.000000 3.000000 3.000000
> 0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
> 3.7273000 3.7273000 7.7420054 3.000000 3.000000 3.000000
> 3.7273000 3.7273000 14.9763596 3.000000 3.000000 3.000000
> 3.7273000 0.0000000 7.5716368 6.000000 6.000000 6.000000
> 3.7273000 3.7273000 11.2155076 3.000000 3.000000 3.000000
> 3.7273000 0.0000000 14.9492472 6.000000 6.000000 6.000000
> 3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
> :GRAD Abs mean 0.329333333333333333E-003 RMS 0.830605602356898945E-003
> :DRMNG Calling drmng 2
> in func,nparam 24
> X Y Z GX GY GZ
> 0.0000000 0.0000000 10.9479668 0.000000 0.000000 0.000170
> 0.0000000 0.0000000 18.6365000 0.000000 0.000000 0.000000
> 3.7273000 3.7273000 7.7420054 0.000000 0.000000 -0.002694
> 3.7273000 3.7273000 14.9763596 0.000000 0.000000 -0.000704
> 3.7273000 0.0000000 7.5716368 0.000000 0.000000 -0.001796
> 3.7273000 3.7273000 11.2155076 0.000000 0.000000 -0.002348
> 3.7273000 0.0000000 14.9492472 0.000000 0.000000 0.000192
> 3.7273000 3.7273000 18.6365000 0.000000 0.000000 0.000000
> :DRMNG Calling drmng 3
>
> I INITIAL X(I) D(I)
>
> 1 0.000000D+00 0.100D+01
> 2 0.000000D+00 0.100D+01
> 3 0.109480D+02 0.100D+01
> 4 0.000000D+00 0.100D+01
> 5 0.000000D+00 0.100D+01
> 6 0.186365D+02 0.100D+01
> 7 0.372730D+01 0.100D+01
> 8 0.372730D+01 0.100D+01
> 9 0.774201D+01 0.100D+01
> 10 0.372730D+01 0.100D+01
> 11 0.372730D+01 0.100D+01
> 12 0.149764D+02 0.100D+01
> 13 0.372730D+01 0.100D+01
> 14 0.000000D+00 0.100D+01
> 15 0.757164D+01 0.100D+01
> 16 0.372730D+01 0.100D+01
> 17 0.372730D+01 0.100D+01
> 18 0.112155D+02 0.100D+01
> 19 0.372730D+01 0.100D+01
> 20 0.000000D+00 0.100D+01
> 21 0.149492D+02 0.100D+01
> 22 0.372730D+01 0.100D+01
> 23 0.372730D+01 0.100D+01
> 24 0.186365D+02 0.100D+01
>
> :MIN IT NF E RELDF PRELDF RELDX STPPAR D*STEP NPRELDF
>
> 0 1-0.5000D+00
> :DD7DOG Newton Step, radius 0.125E-02
> in func,nparam 24
> :ENE Retrived energy -67.7541140000000013
> X Y Z HX HY HZ
> 0.0000000 0.0000000 10.9479102 3.000000 3.000000 3.000000
> 0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
> 3.7273000 3.7273000 7.7429034 3.000000 3.000000 3.000000
> 3.7273000 3.7273000 14.9765943 3.000000 3.000000 3.000000
> 3.7273000 0.0000000 7.5719362 6.000000 6.000000 6.000000
> 3.7273000 3.7273000 11.2162902 3.000000 3.000000 3.000000
> 3.7273000 0.0000000 14.9492152 6.000000 6.000000 6.000000
> 3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
> :GRAD Abs mean 0.305833333333333358E-003 RMS 0.794686940457268011E-003
> :DRMNG Calling drmng 4
> :DD7DOG Cauchy Step 0.276 Radius 0.312E-03
> in func,nparam 24
> :ENE Retrived energy -67.7541039999999981
> X Y Z HX HY HZ
> 0.0000000 0.0000000 10.9479538 3.000000 3.000000 3.000000
> 0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
> 3.7273000 3.7273000 7.7422121 3.000000 3.000000 3.000000
> 3.7273000 3.7273000 14.9764136 3.000000 3.000000 3.000000
> 3.7273000 0.0000000 7.5717747 6.000000 6.000000 6.000000
> 3.7273000 3.7273000 11.2156878 3.000000 3.000000 3.000000
> 3.7273000 0.0000000 14.9492325 6.000000 6.000000 6.000000
> 3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
> :GRAD Abs mean 0.315083333333333394E-003 RMS 0.798391612347391076E-003
> :DRMNG Calling drmng 5
> :DD7DOG Cauchy Step 0.028 Radius 0.312E-04
> in func,nparam 24
> :ENE Retrived energy -67.7541209999999978
> X Y Z HX HY HZ
> 0.0000000 0.0000000 10.9479655 3.000000 3.000000 3.000000
> 0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
> 3.7273000 3.7273000 7.7420261 3.000000 3.000000 3.000000
> 3.7273000 3.7273000 14.9763650 3.000000 3.000000 3.000000
> 3.7273000 0.0000000 7.5716506 6.000000 6.000000 6.000000
> 3.7273000 3.7273000 11.2155256 3.000000 3.000000 3.000000
> 3.7273000 0.0000000 14.9492458 6.000000 6.000000 6.000000
> 3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
> :GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
> :DRMNG Calling drmng 6
> in func,nparam 24
> X Y Z GX GY GZ
> 0.0000000 0.0000000 10.9479655 0.000000 0.000000 0.000168
> 0.0000000 0.0000000 18.6365000 0.000000 0.000000 0.000000
> 3.7273000 3.7273000 7.7420261 0.000000 0.000000 -0.002650
> 3.7273000 3.7273000 14.9763650 0.000000 0.000000 -0.000698
> 3.7273000 0.0000000 7.5716506 0.000000 0.000000 -0.001728
> 3.7273000 3.7273000 11.2155256 0.000000 0.000000 -0.002314
> 3.7273000 0.0000000 14.9492458 0.000000 0.000000 0.000180
> 3.7273000 3.7273000 18.6365000 0.000000 0.000000 0.000000
> :Plausible Hessian scaling 0.000000000000000000E+000
> :DRMNG Calling drmng 7
> :WARNING, CURVATURE CONDITION FAILED
> :WARNING, S.Y WAS 0.251222294751182701E-008
> :MIN 1 4-0.5000D+00 0.4D-05 0.3D-06 0.6D-06 0.4D+02 0.3D-04 0.5D-05
> :DD7DOG Cauchy Step 0.040 Radius 0.625E-04
> in func,nparam 24
> :ENE Retrived energy -67.7541159999999962
> X Y Z HX HY HZ
> 0.0000000 0.0000000 10.9479629 3.000000 3.000000 2.997218
> 0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
> 3.7273000 3.7273000 7.7420676 3.000000 3.000000 2.672112
> 3.7273000 3.7273000 14.9763759 3.000000 3.000000 2.939313
> 3.7273000 0.0000000 7.5716777 6.000000 6.000000 5.887676
> 3.7273000 3.7273000 11.2155618 3.000000 3.000000 2.625683
> 3.7273000 0.0000000 14.9492429 6.000000 6.000000 6.035001
> 3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
> :GRAD Abs mean 0.331416666666666708E-003 RMS 0.844582441209856057E-003
> :DRMNG Calling drmng 8
> :DD7DOG Cauchy Step 0.004 Radius 0.625E-05
> in func,nparam 24
> :ENE Retrived energy -67.7541209999999978
> X Y Z HX HY HZ
> 0.0000000 0.0000000 10.9479653 3.000000 3.000000 2.997218
> 0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
> 3.7273000 3.7273000 7.7420302 3.000000 3.000000 2.672112
> 3.7273000 3.7273000 14.9763661 3.000000 3.000000 2.939313
> 3.7273000 0.0000000 7.5716533 6.000000 6.000000 5.887676
> 3.7273000 3.7273000 11.2155292 3.000000 3.000000 2.625683
> 3.7273000 0.0000000 14.9492455 6.000000 6.000000 6.035001
> 3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
> :GRAD Abs mean 0.323583333333333329E-003 RMS 0.810084049137289701E-003
> :DRMNG Calling drmng 9
> :DD7DOG Cauchy Step 0.002 Radius 0.312E-05
> in func,nparam 24
> :ENE Retrived energy -67.7541200000014214
> X Y Z HX HY HZ
> 0.0000000 0.0000000 10.9479654 3.000000 3.000000 2.997218
> 0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
> 3.7273000 3.7273000 7.7420281 3.000000 3.000000 2.672112
> 3.7273000 3.7273000 14.9763656 3.000000 3.000000 2.939313
> 3.7273000 0.0000000 7.5716520 6.000000 6.000000 5.887676
> 3.7273000 3.7273000 11.2155274 3.000000 3.000000 2.625683
> 3.7273000 0.0000000 14.9492456 6.000000 6.000000 6.035001
> 3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
> :GRAD Abs mean 0.327166666666666632E-003 RMS 0.825643385487947806E-003
> :DRMNG Calling drmng 10
> :DD7DOG Cauchy Step 0.000 Radius 0.312E-06
> in func,nparam 24
> :ENE Retrived energy -67.7541209999999978
> X Y Z HX HY HZ
> 0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
> 0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
> 3.7273000 3.7273000 7.7420263 3.000000 3.000000 2.672112
> 3.7273000 3.7273000 14.9763651 3.000000 3.000000 2.939313
> 3.7273000 0.0000000 7.5716508 6.000000 6.000000 5.887676
> 3.7273000 3.7273000 11.2155258 3.000000 3.000000 2.625683
> 3.7273000 0.0000000 14.9492457 6.000000 6.000000 6.035001
> 3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
> :GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
> :DRMNG Calling drmng 11
> :DD7DOG Cauchy Step 0.000 Radius 0.156E-06
> in func,nparam 24
> :ENE Retrived energy -67.7541209999999978
> X Y Z HX HY HZ
> 0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
> 0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
> 3.7273000 3.7273000 7.7420262 3.000000 3.000000 2.672112
> 3.7273000 3.7273000 14.9763650 3.000000 3.000000 2.939313
> 3.7273000 0.0000000 7.5716507 6.000000 6.000000 5.887676
> 3.7273000 3.7273000 11.2155257 3.000000 3.000000 2.625683
> 3.7273000 0.0000000 14.9492457 6.000000 6.000000 6.035001
> 3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
> :GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
> :DRMNG Calling drmng 12
> :DD7DOG Cauchy Step 0.000 Radius 0.781E-07
> in func,nparam 24
> :ENE Retrived energy -67.7541209999999978
> X Y Z HX HY HZ
> 0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
> 0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
> 3.7273000 3.7273000 7.7420261 3.000000 3.000000 2.672112
> 3.7273000 3.7273000 14.9763650 3.000000 3.000000 2.939313
> 3.7273000 0.0000000 7.5716507 6.000000 6.000000 5.887676
> 3.7273000 3.7273000 11.2155256 3.000000 3.000000 2.625683
> 3.7273000 0.0000000 14.9492458 6.000000 6.000000 6.035001
> 3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
> :GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
> :DRMNG Calling drmng 13
> :DD7DOG Cauchy Step 0.000 Radius 0.390E-07
> in func,nparam 24
> :ENE Retrived energy -67.7541209999999978
> X Y Z HX HY HZ
> 0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
> 0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
> 3.7273000 3.7273000 7.7420261 3.000000 3.000000 2.672112
> 3.7273000 3.7273000 14.9763650 3.000000 3.000000 2.939313
> 3.7273000 0.0000000 7.5716506 6.000000 6.000000 5.887676
> 3.7273000 3.7273000 11.2155256 3.000000 3.000000 2.625683
> 3.7273000 0.0000000 14.9492458 6.000000 6.000000 6.035001
> 3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
> :GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
> :DRMNG Calling drmng 14
> :DD7DOG Cauchy Step 0.000 Radius 0.195E-07
> in func,nparam 24
> :ENE Retrived energy -67.7541209999999978
> X Y Z HX HY HZ
> 0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
> 0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
> 3.7273000 3.7273000 7.7420261 3.000000 3.000000 2.672112
> 3.7273000 3.7273000 14.9763650 3.000000 3.000000 2.939313
> 3.7273000 0.0000000 7.5716506 6.000000 6.000000 5.887676
> 3.7273000 3.7273000 11.2155256 3.000000 3.000000 2.625683
> 3.7273000 0.0000000 14.9492458 6.000000 6.000000 6.035001
> 3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
> :GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
> :DRMNG Calling drmng 15
> :DD7DOG Cauchy Step 0.000 Radius 0.976E-08
> in func,nparam 24
> :ENE Retrived energy -67.7541209999999978
> X Y Z HX HY HZ
> 0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
> 0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
> 3.7273000 3.7273000 7.7420261 3.000000 3.000000 2.672112
> 3.7273000 3.7273000 14.9763650 3.000000 3.000000 2.939313
> 3.7273000 0.0000000 7.5716506 6.000000 6.000000 5.887676
> 3.7273000 3.7273000 11.2155256 3.000000 3.000000 2.625683
> 3.7273000 0.0000000 14.9492458 6.000000 6.000000 6.035001
> 3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
> :GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
> :DRMNG Calling drmng 16
> :DD7DOG Cauchy Step 0.000 Radius 0.488E-08
> in func,nparam 24
> :ENE Retrived energy -67.7541209999999978
> X Y Z HX HY HZ
> 0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
> 0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
> 3.7273000 3.7273000 7.7420261 3.000000 3.000000 2.672112
> 3.7273000 3.7273000 14.9763650 3.000000 3.000000 2.939313
> 3.7273000 0.0000000 7.5716506 6.000000 6.000000 5.887676
> 3.7273000 3.7273000 11.2155256 3.000000 3.000000 2.625683
> 3.7273000 0.0000000 14.9492458 6.000000 6.000000 6.035001
> 3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
> :GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
> :DRMNG Calling drmng 17
> :DD7DOG Cauchy Step 0.000 Radius 0.244E-08
> in func,nparam 24
> :ENE Retrived energy -67.7541209999999978
> X Y Z HX HY HZ
> 0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
> 0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
> 3.7273000 3.7273000 7.7420261 3.000000 3.000000 2.672112
> 3.7273000 3.7273000 14.9763650 3.000000 3.000000 2.939313
> 3.7273000 0.0000000 7.5716506 6.000000 6.000000 5.887676
> 3.7273000 3.7273000 11.2155256 3.000000 3.000000 2.625683
> 3.7273000 0.0000000 14.9492458 6.000000 6.000000 6.035001
> 3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
> :GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
> :DRMNG Calling drmng 18
> :DD7DOG Cauchy Step 0.000 Radius 0.122E-08
> in func,nparam 24
> :ENE Retrived energy -67.7541209999999978
> X Y Z HX HY HZ
> 0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
> 0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
> 3.7273000 3.7273000 7.7420261 3.000000 3.000000 2.672112
> 3.7273000 3.7273000 14.9763650 3.000000 3.000000 2.939313
> 3.7273000 0.0000000 7.5716506 6.000000 6.000000 5.887676
> 3.7273000 3.7273000 11.2155256 3.000000 3.000000 2.625683
> 3.7273000 0.0000000 14.9492458 6.000000 6.000000 6.035001
> 3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
> :GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
> :DRMNG Calling drmng 19
> :DD7DOG Cauchy Step 0.000 Radius 0.610E-09
> in func,nparam 24
> :ENE Retrived energy -67.7541209999999978
> X Y Z HX HY HZ
> 0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
> 0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
> 3.7273000 3.7273000 7.7420261 3.000000 3.000000 2.672112
> 3.7273000 3.7273000 14.9763650 3.000000 3.000000 2.939313
> 3.7273000 0.0000000 7.5716506 6.000000 6.000000 5.887676
> 3.7273000 3.7273000 11.2155256 3.000000 3.000000 2.625683
> 3.7273000 0.0000000 14.9492458 6.000000 6.000000 6.035001
> 3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
> :GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
> :DRMNG Calling drmng 20
> :DD7DOG Cauchy Step 0.000 Radius 0.305E-09
> in func,nparam 24
> :ENE Retrived energy -67.7541209999999978
> X Y Z HX HY HZ
> 0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
> 0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
> 3.7273000 3.7273000 7.7420261 3.000000 3.000000 2.672112
> 3.7273000 3.7273000 14.9763650 3.000000 3.000000 2.939313
> 3.7273000 0.0000000 7.5716506 6.000000 6.000000 5.887676
> 3.7273000 3.7273000 11.2155256 3.000000 3.000000 2.625683
> 3.7273000 0.0000000 14.9492458 6.000000 6.000000 6.035001
> 3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
> :GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
> :DRMNG Calling drmng 21
> :DD7DOG Cauchy Step 0.000 Radius 0.152E-09
> in func,nparam 24
> :ENE Retrived energy -67.7541209999999978
> X Y Z HX HY HZ
> 0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
> 0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
> 3.7273000 3.7273000 7.7420261 3.000000 3.000000 2.672112
> 3.7273000 3.7273000 14.9763650 3.000000 3.000000 2.939313
> 3.7273000 0.0000000 7.5716506 6.000000 6.000000 5.887676
> 3.7273000 3.7273000 11.2155256 3.000000 3.000000 2.625683
> 3.7273000 0.0000000 14.9492458 6.000000 6.000000 6.035001
> 3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
> :GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
> :DRMNG Calling drmng 22
> :DD7DOG Cauchy Step 0.000 Radius 0.762E-10
> in func,nparam 24
> :ENE Retrived energy -67.7541209999999978
> X Y Z HX HY HZ
> 0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
> 0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
> 3.7273000 3.7273000 7.7420261 3.000000 3.000000 2.672112
> 3.7273000 3.7273000 14.9763650 3.000000 3.000000 2.939313
> 3.7273000 0.0000000 7.5716506 6.000000 6.000000 5.887676
> 3.7273000 3.7273000 11.2155256 3.000000 3.000000 2.625683
> 3.7273000 0.0000000 14.9492458 6.000000 6.000000 6.035001
> 3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
> :GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
> :DRMNG Calling drmng 23
> :DD7DOG Cauchy Step 0.000 Radius 0.381E-10
> in func,nparam 24
> :ENE Retrived energy -67.7541209999999978
> X Y Z HX HY HZ
> 0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
> 0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
> 3.7273000 3.7273000 7.7420261 3.000000 3.000000 2.672112
> 3.7273000 3.7273000 14.9763650 3.000000 3.000000 2.939313
> 3.7273000 0.0000000 7.5716506 6.000000 6.000000 5.887676
> 3.7273000 3.7273000 11.2155256 3.000000 3.000000 2.625683
> 3.7273000 0.0000000 14.9492458 6.000000 6.000000 6.035001
> 3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
> :GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
> :DRMNG Calling drmng 24
> :DD7DOG Cauchy Step 0.000 Radius 0.191E-10
> in func,nparam 24
> :ENE Retrived energy -67.7541209999999978
> X Y Z HX HY HZ
> 0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
> 0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
> 3.7273000 3.7273000 7.7420261 3.000000 3.000000 2.672112
> 3.7273000 3.7273000 14.9763650 3.000000 3.000000 2.939313
> 3.7273000 0.0000000 7.5716506 6.000000 6.000000 5.887676
> 3.7273000 3.7273000 11.2155256 3.000000 3.000000 2.625683
> 3.7273000 0.0000000 14.9492458 6.000000 6.000000 6.035001
> 3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
> :GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
> :DRMNG Calling drmng 25
> :DD7DOG Cauchy Step 0.000 Radius 0.953E-11
> in func,nparam 24
> :ENE Retrived energy -67.7541209999999978
> X Y Z HX HY HZ
> 0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
> 0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
> 3.7273000 3.7273000 7.7420261 3.000000 3.000000 2.672112
> 3.7273000 3.7273000 14.9763650 3.000000 3.000000 2.939313
> 3.7273000 0.0000000 7.5716506 6.000000 6.000000 5.887676
> 3.7273000 3.7273000 11.2155256 3.000000 3.000000 2.625683
> 3.7273000 0.0000000 14.9492458 6.000000 6.000000 6.035001
> 3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
> :GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
> :DRMNG Calling drmng 26
> :DD7DOG Cauchy Step 0.000 Radius 0.476E-11
> in func,nparam 24
> :ENE Retrived energy -67.7541209999999978
> X Y Z HX HY HZ
> 0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
> 0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
> 3.7273000 3.7273000 7.7420261 3.000000 3.000000 2.672112
> 3.7273000 3.7273000 14.9763650 3.000000 3.000000 2.939313
> 3.7273000 0.0000000 7.5716506 6.000000 6.000000 5.887676
> 3.7273000 3.7273000 11.2155256 3.000000 3.000000 2.625683
> 3.7273000 0.0000000 14.9492458 6.000000 6.000000 6.035001
> 3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
> :GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
> :DRMNG Calling drmng 27
> :DD7DOG Cauchy Step 0.000 Radius 0.238E-11
> in func,nparam 24
> :ENE Retrived energy -67.7541209999999978
> X Y Z HX HY HZ
> 0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
> 0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
> 3.7273000 3.7273000 7.7420261 3.000000 3.000000 2.672112
> 3.7273000 3.7273000 14.9763650 3.000000 3.000000 2.939313
> 3.7273000 0.0000000 7.5716506 6.000000 6.000000 5.887676
> 3.7273000 3.7273000 11.2155256 3.000000 3.000000 2.625683
> 3.7273000 0.0000000 14.9492458 6.000000 6.000000 6.035001
> 3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
> :GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
> :DRMNG Calling drmng 28
> :DD7DOG Cauchy Step 0.000 Radius 0.119E-11
> in func,nparam 24
> :ENE Retrived energy -67.7541209999999978
> X Y Z HX HY HZ
> 0.0000000 0.0000000 10.9479655 3.000000 3.000000 2.997218
> 0.0000000 0.0000000 18.6365000 1.500000 1.500000 1.500000
> 3.7273000 3.7273000 7.7420261 3.000000 3.000000 2.672112
> 3.7273000 3.7273000 14.9763650 3.000000 3.000000 2.939313
> 3.7273000 0.0000000 7.5716506 6.000000 6.000000 5.887676
> 3.7273000 3.7273000 11.2155256 3.000000 3.000000 2.625683
> 3.7273000 0.0000000 14.9492458 6.000000 6.000000 6.035001
> 3.7273000 3.7273000 18.6365000 1.500000 1.500000 1.500000
> :GRAD Abs mean 0.322416666666666652E-003 RMS 0.814220179067062983E-003
> :DRMNG Calling drmng 29
> :MIN 2 26-0.5000D+00 0.0D+00 0.1D-13 0.2D-13 0.1D+10 0.1D-11 0.7D-05
>
> ***** FALSE CONVERGENCE *****
>
> FUNCTION -0.500002D+00 RELDX 0.212D-13
> FUNC. EVALS 26 GRAD. EVALS 2
> PRELDF 0.950D-14 NPRELDF 0.691D-05
>
> :MIN I FINAL X(I) D(I) G(I)
>
> :Min 1 0.000000D+00 0.100D+01 0.000D+00
> :Min 2 0.000000D+00 0.100D+01 0.000D+00
> :Min 3 0.109480D+02 0.100D+01 0.168D-03
> :Min 4 0.000000D+00 0.100D+01 0.000D+00
> :Min 5 0.000000D+00 0.100D+01 0.000D+00
> :Min 6 0.186365D+02 0.100D+01 0.000D+00
> :Min 7 0.372730D+01 0.100D+01 0.000D+00
> :Min 8 0.372730D+01 0.100D+01 0.000D+00
> :Min 9 0.774203D+01 0.100D+01 -0.265D-02
> :Min 10 0.372730D+01 0.100D+01 0.000D+00
> :Min 11 0.372730D+01 0.100D+01 0.000D+00
> :Min 12 0.149764D+02 0.100D+01 -0.698D-03
> :Min 13 0.372730D+01 0.100D+01 0.000D+00
> :Min 14 0.000000D+00 0.100D+01 0.000D+00
> :Min 15 0.757165D+01 0.100D+01 -0.173D-02
> :Min 16 0.372730D+01 0.100D+01 0.000D+00
> :Min 17 0.372730D+01 0.100D+01 0.000D+00
> :Min 18 0.112155D+02 0.100D+01 -0.231D-02
> :Min 19 0.372730D+01 0.100D+01 0.000D+00
> :Min 20 0.000000D+00 0.100D+01 0.000D+00
> :Min 21 0.149492D+02 0.100D+01 0.180D-03
> :Min 22 0.372730D+01 0.100D+01 0.000D+00
> :Min 23 0.372730D+01 0.100D+01 0.000D+00
> :Min 24 0.186365D+02 0.100D+01 0.000D+00
> :MIN Probably converged to numerical accuracy
> :WARNING you might have inconsistent Forces/Energies
> :MIN BFGS minimizer drmng terminating
> :MIN Final function value -0.500001999999994950
> X Y Z GX GY GZ
> 0.0000000 0.0000000 10.9479655 0.000000 0.003989 0.000000
> 0.0000000 0.0000000 18.6365000 0.001773 0.000000************
> 3.7273000 3.7273000 7.7420261 0.000003 0.000000 0.000000
> 3.7273000 3.7273000 14.9763650 0.000000 -0.500002 0.000000
> 3.7273000 0.0000000 7.5716506 -0.500002 -0.500002 0.000000
> 3.7273000 3.7273000 11.2155256 0.000000 0.500000 0.000000
> 3.7273000 0.0000000 14.9492458 0.000031 0.100000 -0.100000
> 3.7273000 3.7273000 18.6365000 0.100000 0.500000 2.000000
>
>
>
> ====================
> S T O P (FORCES SMALL-PORT)
> ====================
>
> best result in case.struct-file and case.finM-file
>
>
> # atom xyz mult coord. (rel.) F*mult F/atom
> 1 1 1 2 0.00000 0.00000 0.00000 0.00000
> 2 1 2 2 0.00000 0.00000 0.00000 0.00000
> 3 1 3 2 10.94797 0.29372 0.00017 0.00009
> 4 2 1 1 0.00000 0.00000 0.00000 0.00000
> 5 2 2 1 0.00000 0.00000 0.00000 0.00000
> 6 2 3 1 18.63650 0.50000 0.00000 0.00000
> 7 3 1 2 3.72730 0.50000 0.00000 0.00000
> 8 3 2 2 3.72730 0.50000 0.00000 0.00000
> 9 3 3 2 7.74203 0.20771 -0.00267 -0.00133
> 10 4 1 2 3.72730 0.50000 0.00000 0.00000
> 11 4 2 2 3.72730 0.50000 0.00000 0.00000
> 12 4 3 2 14.97637 0.40180 -0.00069 -0.00035
> 13 5 1 4 3.72730 0.50000 0.00000 0.00000
> 14 5 2 4 0.00000 0.00000 0.00000 0.00000
> 15 5 3 4 7.57165 0.20314 -0.00180 -0.00045
> 16 6 1 2 3.72730 0.50000 0.00000 0.00000
> 17 6 2 2 3.72730 0.50000 0.00000 0.00000
> 18 6 3 2 11.21553 0.30090 -0.00234 -0.00117
> 19 7 1 4 3.72730 0.50000 0.00000 0.00000
> 20 7 2 4 0.00000 0.00000 0.00000 0.00000
> 21 7 3 4 14.94925 0.40107 0.00018 0.00005
> 22 8 1 1 3.72730 0.50000 0.00000 0.00000
> 23 8 2 1 3.72730 0.50000 0.00000 0.00000
> 24 8 3 1 18.63650 0.50000 0.00000 0.00000
>
> minimum energy = -67.7541200000 Ryd
>
> Best
>
>
> WANG YX
> wang.yuanxu at nims.go.jp
> 2004-08-18
>
-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2225 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
mailto:L-marks at northwestern.edu
http://www.numis.northwestern.edu
-----------------------------------------------
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