[Wien] Problems with PORT minimization!
Timo Jacob
jacob at fhi-berlin.mpg.de
Tue Oct 19 10:59:45 CEST 2004
Attached are both files.
After 11 geometry steps the forces converged to finite values, thus I removed
the .minrestart and .min_hess and continued the run.
In the *outputM file one of the GZ values is undefined.
> Please attach your case.outputM file (and for reference your case.struct
> file).
>
> On Mon, 18 Oct 2004, Timo Jacob wrote:
> > > The "***false convergence***" means that the algorithm could not find a
> > > location with a better energy consistent with the forces that you are
> > > giving it. This may not be an issue, since the numerical accuracy of
> > > the energies and forces in Wien is limited. Unfortunately you don't
> > > provide all the information that is needed to diagnose your problem:
> > > 1) Are your energies/charges etc well converged?
> >
> > Yes, they are well converged. Before running mini I always perform a full
> > SCF run with -cc 0.0001. After that I calculate the forces with the
> > propriate corrections.
> >
> > > 2) Is it a CXZ spacegroup (in which case there are other problems)
> >
> > It is a hexagonal surface unitcell, Pt(111).
> >
> > > Beyond this, there is a basic point. You have fixed the positions of
> > > your central Pt atoms, so it is quite reasonable that the forces do not
> > > go to zero at the (constrained) energy minimum.
> >
> > Since there is only a single atom in each layer (1x1 surface unit cell),
> > this should not affect. Besides an avoided translation (in z-direction)
> > of the entire slab, the system should be able to achieve his global
> > minimum. The only real constraint is given by the symmetry, which fixes
> > the x and y coordinates. Thus, I only checked the z-components of the
> > force-vectors.
> >
> > Thanks,
> > Timo.
> >
> > > On Mon, 18 Oct 2004, Timo Jacob wrote:
> > > > Hello,
> > > >
> > > > I try to otimize the structure of a 5 layer slab (1x1) including 3
> > > > central Pt layers and an oxygen layer at each surface.
> > > > For my calculations I use an energy cutoff of 15 Ry (for an initial
> > > > structure optimization) and the central Pt layer is fixed during the
> > > > geometry optimization.
> > > > Using the PORT option with the *.inM input attached below,
> > > > the total energy mostly decreases but the forces seem to converge to
> > > > finite numbers
> > > >
> > > > :FOR002 -38.535
> > > > :FOR003 16.344
> > > >
> > > > and after 3-4 geometry iterations with same forces the geometry
> > > > optimization stops with stop_forces_small. However, *.outputM
> > > > contains the line ****false convergence*****.
> > > >
> > > > Any suggestions?
> > > >
> > > > Thanks in advance.
> > > >
> > > > ------------- *.inM -------------
> > > > PORT 2.0
> > > > 0 0 0 1.0
> > > > 1.0 1.0 1.0 1.0
> > > > 1.0 1.0 1.0 1.0
> > > > ----------------------------------
> > > >
> > > > ------------ *.in1 ---------------
> > > > WFFIL (WFPRI, SUPWF)
> > > > 3.900000 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
> > > > -.22515 6 0 global e-param with N other choices, napw
> > > > 0 -0.407 0.000 CONT 1
> > > > 1 -0.226 0.000 CONT 1
> > > > 1 -3.803 0.000 CONT 1
> > > > 2 -0.167 0.000 CONT 1
> > > > 3 -0.176 0.000 CONT 1
> > > > 3 -4.858 0.000 CONT 1
> > > > -.22515 7 0 global e-param with N other choices, napw
> > > > 0 -0.452 0.000 CONT 1
> > > > 1 -0.283 0.000 CONT 1
> > > > 1 -3.872 0.000 CONT 1
> > > > 2 -0.240 0.000 CONT 1
> > > > 2 -1.471 0.000 CONT 1
> > > > 3 -0.212 0.000 CONT 1
> > > > 3 -4.930 0.000 CONT 1
> > > > -.22515 3 0 global e-param with N other choices, napw
> > > > 0 -0.367 0.000 CONT 1
> > > > 0 -1.468 0.000 CONT 1
> > > > 1 -0.292 0.000 CONT 1
> > > > K-VECTORS FROM UNIT:4 -9.0 2.5 emin/emax window
> > > > ----------------------------------
> > > >
> > > >
> > > > --
> > > > Dr. Timo Jacob Phone : ++49-30-8413 4816
> > > > Fritz-Haber-Institut Fax : ++49-30-8413 4701
> > > > der Max-Planck-Gesellschaft
> > > > Faradayweg 4-6 e-mail: jacob at fhi-berlin.mpg.de
> > > > D-14 195 Berlin-Dahlem Germany
> > > > ---------------------------------------------------------------------
> > > >- WWW: http://www.fhi-berlin.mpg.de/th/th.html
> > > >
> > > > _______________________________________________
> > > > Wien mailing list
> > > > Wien at zeus.theochem.tuwien.ac.at
> > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > >
> > > -----------------------------------------------
> > > 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
> > > -----------------------------------------------
> > >
> > > _______________________________________________
> > > Wien mailing list
> > > Wien at zeus.theochem.tuwien.ac.at
> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> > --
> > Dr. Timo Jacob Phone : ++49-30-8413 4816
> > Fritz-Haber-Institut Fax : ++49-30-8413 4701
> > der Max-Planck-Gesellschaft
> > Faradayweg 4-6 e-mail: jacob at fhi-berlin.mpg.de
> > D-14 195 Berlin-Dahlem Germany
> > ----------------------------------------------------------------------
> > WWW: http://www.fhi-berlin.mpg.de/th/th.html
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> -----------------------------------------------
> 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
> -----------------------------------------------
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
--
Dr. Timo Jacob Phone : ++49-30-8413 4816
Fritz-Haber-Institut Fax : ++49-30-8413 4701
der Max-Planck-Gesellschaft
Faradayweg 4-6 e-mail: jacob at fhi-berlin.mpg.de
D-14 195 Berlin-Dahlem Germany
----------------------------------------------------------------------
WWW: http://www.fhi-berlin.mpg.de/th/th.html
-------------- next part --------------
--------------------------------------------------
S T R U C T U R A L I N F O R M A T I O N
--------------------------------------------------
SUBSTANCE = Pt(111), O(1x1) in fcc, 3layer Pt-slab, 9layer vacuum,GGA
LATTICE = H
LATTICE CONSTANTS ARE = 5.2439910 5.2439910 42.8170050
NUMBER OF ATOMS IN UNITCELL = 3
Found 14 prior iterations
Minimization Method: PORT
force converg.:natom,i 2 1 0.0000D+00 2.0000 Converged
force converg.:natom,i 2 2 0.0000D+00 2.0000 Converged
force converg.:natom,i 2 3 -0.3134D+02 2.0000 Active
force converg.:natom,i 3 1 0.0000D+00 2.0000 Converged
force converg.:natom,i 3 2 0.0000D+00 2.0000 Converged
force converg.:natom,i 3 3 0.9914D+01 2.0000 Active
mean tolf value: 2.00000000000000D-003
number of parameters 9
energy -80.2147779999941
:MIN Minimizing for 9 parameters
:DRMNG Calling drmng 1
NONDEFAULT VALUES....
XCTOL..... V(33) = 0.2000000D-05
in func,nparam 9
:ENE Retrived energy -80.2110400000000
X Y Z HX HY HZ
0.0000000 0.0000000 21.4085025 1.000000 1.000000 1.000000
3.4959942 1.7479968 16.9828868 1.000000 1.000000 1.000000
1.7479970 3.4959940 14.6087545 1.000000 1.000000 1.000000
:DRMNG Calling drmng 2
in func,nparam 9
X Y Z GX GY GZ
0.0000000 0.0000000 21.4085025 0.000000 0.000000 0.000000
3.4959942 1.7479968 16.9828868 0.000000 0.000000 0.000152
1.7479970 3.4959940 14.6087545 0.000000 0.000000 0.055310
:GRAD Abs mean 6.16244444444444D-003
: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 0.214085D+02 0.100D+01
4 0.349599D+01 0.100D+01
5 0.174800D+01 0.100D+01
6 0.169829D+02 0.100D+01
7 0.174800D+01 0.100D+01
8 0.349599D+01 0.100D+01
9 0.146088D+02 0.100D+01
:MIN IT NF E RELDF PRELDF RELDX STPPAR D*STEP NPRELDF
0 1-0.5000D+00
:DD7DOG Newton Step, radius 0.553E-01
in func,nparam 9
:ENE Retrived energy -80.2142600000000
X Y Z HX HY HZ
0.0000000 0.0000000 21.4085025 1.000000 1.000000 1.000000
3.4959942 1.7479968 16.9827348 1.000000 1.000000 1.000000
1.7479970 3.4959940 14.5534445 1.000000 1.000000 1.000000
:DRMNG Calling drmng 4
in func,nparam 9
X Y Z GX GY GZ
0.0000000 0.0000000 21.4085025 0.000000 0.000000 0.000000
3.4959942 1.7479968 16.9827348 0.000000 0.000000 0.001798
1.7479970 3.4959940 14.5534445 0.000000 0.000000 0.040492
:GRAD Abs mean 4.69888888888889D-003
:DRMNG Calling drmng 5
:MIN 1 2-0.5032D+00 0.6D-02 0.3D-02 0.1D-02 0.0D+00 0.6D-01 0.3D-02
:DD7DOG Newton Step, radius 0.152E+00
in func,nparam 9
:ENE Retrived energy -80.2112100000000
X Y Z HX HY HZ
0.0000000 0.0000000 21.4085025 1.000000 1.000000 1.000000
3.4959942 1.7479968 16.9760194 1.000000 1.000000 1.003299
1.7479970 3.4959940 14.4015387 1.000000 1.000000 0.267998
:DRMNG Calling drmng 6
:DD7DOG Cauchy Step 0.334 Radius 0.509E-01
in func,nparam 9
:ENE Retrived energy -80.2150200000000
X Y Z HX HY HZ
0.0000000 0.0000000 21.4085025 1.000000 1.000000 1.000000
3.4959942 1.7479968 16.9804787 1.000000 1.000000 1.003299
1.7479970 3.4959940 14.5026364 1.000000 1.000000 0.267998
:DRMNG Calling drmng 7
in func,nparam 9
X Y Z GX GY GZ
0.0000000 0.0000000 21.4085025 0.000000 0.000000 0.000000
3.4959942 1.7479968 16.9804787 0.000000 0.000000 0.063936
1.7479970 3.4959940 14.5026364 0.000000 0.000000 -0.032674
:GRAD Abs mean 1.07344444444444D-002
:DRMNG Calling drmng 8
:MIN 2 4-0.5040D+00 0.2D-02 0.3D-02 0.1D-02 0.4D+01 0.5D-01 0.6D-02
:DD7DOG Newton Step, radius 0.397E-01
in func,nparam 9
:ENE Retrived energy -80.2136600000000
X Y Z HX HY HZ
0.0000000 0.0000000 21.4085025 1.000000 1.000000 1.000000
3.4959942 1.7479968 16.9424635 1.000000 1.000000 2.082119
1.7479970 3.4959940 14.4910692 1.000000 1.000000 1.498459
:DRMNG Calling drmng 9
:DD7DOG Cauchy Step 0.504 Radius 0.120E-01
in func,nparam 9
:ENE Retrived energy -80.2146100000000
X Y Z HX HY HZ
0.0000000 0.0000000 21.4085025 1.000000 1.000000 1.000000
3.4959942 1.7479968 16.9698376 1.000000 1.000000 2.082119
1.7479970 3.4959940 14.5080745 1.000000 1.000000 1.498459
:DRMNG Calling drmng 10
:DD7DOG Cauchy Step 0.170 Radius 0.404E-02
in func,nparam 9
:ENE Retrived energy -80.2147300000000
X Y Z HX HY HZ
0.0000000 0.0000000 21.4085025 1.000000 1.000000 1.000000
3.4959942 1.7479968 16.9768785 1.000000 1.000000 2.082119
1.7479970 3.4959940 14.5044763 1.000000 1.000000 1.498459
:DRMNG Calling drmng 11
:DD7DOG Cauchy Step 0.043 Radius 0.101E-02
in func,nparam 9
:ENE Retrived energy -80.2148400000000
X Y Z HX HY HZ
0.0000000 0.0000000 21.4085025 1.000000 1.000000 1.000000
3.4959942 1.7479968 16.9795782 1.000000 1.000000 2.082119
1.7479970 3.4959940 14.5030967 1.000000 1.000000 1.498459
:DRMNG Calling drmng 12
:DD7DOG Cauchy Step 0.006 Radius 0.145E-03
in func,nparam 9
:ENE Retrived energy -80.2147700000000
X Y Z HX HY HZ
0.0000000 0.0000000 21.4085025 1.000000 1.000000 1.000000
3.4959942 1.7479968 16.9803493 1.000000 1.000000 2.082119
1.7479970 3.4959940 14.5027026 1.000000 1.000000 1.498459
:DRMNG Calling drmng 13
:DD7DOG Cauchy Step 0.001 Radius 0.145E-04
in func,nparam 9
:ENE Retrived energy -80.2148100000000
X Y Z HX HY HZ
0.0000000 0.0000000 21.4085025 1.000000 1.000000 1.000000
3.4959942 1.7479968 16.9804658 1.000000 1.000000 2.082119
1.7479970 3.4959940 14.5026431 1.000000 1.000000 1.498459
:DRMNG Calling drmng 14
:DD7DOG Cauchy Step 0.000 Radius 0.145E-05
in func,nparam 9
:ENE Retrived energy -80.2147779999941
X Y Z HX HY HZ
0.0000000 0.0000000 21.4085025 1.000000 1.000000 1.000000
3.4959942 1.7479968 16.9804774 1.000000 1.000000 2.082119
1.7479970 3.4959940 14.5026371 1.000000 1.000000 1.498459
:DRMNG Calling drmng 15
:DD7DOG Cauchy Step 0.000 Radius 0.145E-06
in func,nparam 9
:ENE Retrived energy -80.2150200000000
X Y Z HX HY HZ
0.0000000 0.0000000 21.4085025 1.000000 1.000000 1.000000
3.4959942 1.7479968 16.9804786 1.000000 1.000000 2.082119
1.7479970 3.4959940 14.5026365 1.000000 1.000000 1.498459
:DRMNG Calling drmng 16
:DD7DOG Cauchy Step 0.000 Radius 0.727E-07
in func,nparam 9
:ENE Retrived energy -80.2150200000000
X Y Z HX HY HZ
0.0000000 0.0000000 21.4085025 1.000000 1.000000 1.000000
3.4959942 1.7479968 16.9804786 1.000000 1.000000 2.082119
1.7479970 3.4959940 14.5026365 1.000000 1.000000 1.498459
:DRMNG Calling drmng 17
:DD7DOG Cauchy Step 0.000 Radius 0.363E-07
in func,nparam 9
:ENE Retrived energy -80.2150200000000
X Y Z HX HY HZ
0.0000000 0.0000000 21.4085025 1.000000 1.000000 1.000000
3.4959942 1.7479968 16.9804787 1.000000 1.000000 2.082119
1.7479970 3.4959940 14.5026365 1.000000 1.000000 1.498459
:DRMNG Calling drmng 18
:DD7DOG Cauchy Step 0.000 Radius 0.182E-07
in func,nparam 9
:ENE Retrived energy -80.2150200000000
X Y Z HX HY HZ
0.0000000 0.0000000 21.4085025 1.000000 1.000000 1.000000
3.4959942 1.7479968 16.9804787 1.000000 1.000000 2.082119
1.7479970 3.4959940 14.5026365 1.000000 1.000000 1.498459
:DRMNG Calling drmng 19
:DD7DOG Cauchy Step 0.000 Radius 0.908E-08
in func,nparam 9
:ENE Retrived energy -80.2150200000000
X Y Z HX HY HZ
0.0000000 0.0000000 21.4085025 1.000000 1.000000 1.000000
3.4959942 1.7479968 16.9804787 1.000000 1.000000 2.082119
1.7479970 3.4959940 14.5026364 1.000000 1.000000 1.498459
:DRMNG Calling drmng 20
:DD7DOG Cauchy Step 0.000 Radius 0.454E-08
in func,nparam 9
:ENE Retrived energy -80.2150200000000
X Y Z HX HY HZ
0.0000000 0.0000000 21.4085025 1.000000 1.000000 1.000000
3.4959942 1.7479968 16.9804787 1.000000 1.000000 2.082119
1.7479970 3.4959940 14.5026364 1.000000 1.000000 1.498459
:DRMNG Calling drmng 21
:DD7DOG Cauchy Step 0.000 Radius 0.227E-08
in func,nparam 9
:ENE Retrived energy -80.2150200000000
X Y Z HX HY HZ
0.0000000 0.0000000 21.4085025 1.000000 1.000000 1.000000
3.4959942 1.7479968 16.9804787 1.000000 1.000000 2.082119
1.7479970 3.4959940 14.5026364 1.000000 1.000000 1.498459
:DRMNG Calling drmng 22
:DD7DOG Cauchy Step 0.000 Radius 0.114E-08
in func,nparam 9
:ENE Retrived energy -80.2150200000000
X Y Z HX HY HZ
0.0000000 0.0000000 21.4085025 1.000000 1.000000 1.000000
3.4959942 1.7479968 16.9804787 1.000000 1.000000 2.082119
1.7479970 3.4959940 14.5026364 1.000000 1.000000 1.498459
:DRMNG Calling drmng 23
:DD7DOG Cauchy Step 0.000 Radius 0.568E-09
in func,nparam 9
:ENE Retrived energy -80.2150200000000
X Y Z HX HY HZ
0.0000000 0.0000000 21.4085025 1.000000 1.000000 1.000000
3.4959942 1.7479968 16.9804787 1.000000 1.000000 2.082119
1.7479970 3.4959940 14.5026364 1.000000 1.000000 1.498459
:DRMNG Calling drmng 24
:DD7DOG Cauchy Step 0.000 Radius 0.284E-09
in func,nparam 9
:ENE Retrived energy -80.2150200000000
X Y Z HX HY HZ
0.0000000 0.0000000 21.4085025 1.000000 1.000000 1.000000
3.4959942 1.7479968 16.9804787 1.000000 1.000000 2.082119
1.7479970 3.4959940 14.5026364 1.000000 1.000000 1.498459
:DRMNG Calling drmng 25
:DD7DOG Cauchy Step 0.000 Radius 0.142E-09
in func,nparam 9
:ENE Retrived energy -80.2150200000000
X Y Z HX HY HZ
0.0000000 0.0000000 21.4085025 1.000000 1.000000 1.000000
3.4959942 1.7479968 16.9804787 1.000000 1.000000 2.082119
1.7479970 3.4959940 14.5026364 1.000000 1.000000 1.498459
:DRMNG Calling drmng 26
:DD7DOG Cauchy Step 0.000 Radius 0.710E-10
in func,nparam 9
:ENE Retrived energy -80.2150200000000
X Y Z HX HY HZ
0.0000000 0.0000000 21.4085025 1.000000 1.000000 1.000000
3.4959942 1.7479968 16.9804787 1.000000 1.000000 2.082119
1.7479970 3.4959940 14.5026364 1.000000 1.000000 1.498459
:DRMNG Calling drmng 27
:DD7DOG Cauchy Step 0.000 Radius 0.355E-10
in func,nparam 9
:ENE Retrived energy -80.2150200000000
X Y Z HX HY HZ
0.0000000 0.0000000 21.4085025 1.000000 1.000000 1.000000
3.4959942 1.7479968 16.9804787 1.000000 1.000000 2.082119
1.7479970 3.4959940 14.5026364 1.000000 1.000000 1.498459
:DRMNG Calling drmng 28
:DD7DOG Cauchy Step 0.000 Radius 0.177E-10
in func,nparam 9
:ENE Retrived energy -80.2150200000000
X Y Z HX HY HZ
0.0000000 0.0000000 21.4085025 1.000000 1.000000 1.000000
3.4959942 1.7479968 16.9804787 1.000000 1.000000 2.082119
1.7479970 3.4959940 14.5026364 1.000000 1.000000 1.498459
:DRMNG Calling drmng 29
:DD7DOG Cauchy Step 0.000 Radius 0.887E-11
in func,nparam 9
:ENE Retrived energy -80.2150200000000
X Y Z HX HY HZ
0.0000000 0.0000000 21.4085025 1.000000 1.000000 1.000000
3.4959942 1.7479968 16.9804787 1.000000 1.000000 2.082119
1.7479970 3.4959940 14.5026364 1.000000 1.000000 1.498459
:DRMNG Calling drmng 30
:DD7DOG Cauchy Step 0.000 Radius 0.444E-11
in func,nparam 9
:ENE Retrived energy -80.2150200000000
X Y Z HX HY HZ
0.0000000 0.0000000 21.4085025 1.000000 1.000000 1.000000
3.4959942 1.7479968 16.9804787 1.000000 1.000000 2.082119
1.7479970 3.4959940 14.5026364 1.000000 1.000000 1.498459
:DRMNG Calling drmng 31
:DD7DOG Cauchy Step 0.000 Radius 0.222E-11
in func,nparam 9
:ENE Retrived energy -80.2150200000000
X Y Z HX HY HZ
0.0000000 0.0000000 21.4085025 1.000000 1.000000 1.000000
3.4959942 1.7479968 16.9804787 1.000000 1.000000 2.082119
1.7479970 3.4959940 14.5026364 1.000000 1.000000 1.498459
:DRMNG Calling drmng 32
:DD7DOG Cauchy Step 0.000 Radius 0.111E-11
in func,nparam 9
:ENE Retrived energy -80.2150200000000
X Y Z HX HY HZ
0.0000000 0.0000000 21.4085025 1.000000 1.000000 1.000000
3.4959942 1.7479968 16.9804787 1.000000 1.000000 2.082119
1.7479970 3.4959940 14.5026364 1.000000 1.000000 1.498459
:DRMNG Calling drmng 33
:DD7DOG Cauchy Step 0.000 Radius 0.554E-12
in func,nparam 9
:ENE Retrived energy -80.2150200000000
X Y Z HX HY HZ
0.0000000 0.0000000 21.4085025 1.000000 1.000000 1.000000
3.4959942 1.7479968 16.9804787 1.000000 1.000000 2.082119
1.7479970 3.4959940 14.5026364 1.000000 1.000000 1.498459
:DRMNG Calling drmng 34
:MIN 3 30-0.5040D+00 0.0D+00 0.8D-13 0.1D-13 0.4D+11 0.6D-12 0.2D-02
***** FALSE CONVERGENCE *****
FUNCTION -0.503980D+00 RELDX 0.116D-13
FUNC. EVALS 30 GRAD. EVALS 3
PRELDF 0.790D-13 NPRELDF 0.204D-02
: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 0.214085D+02 0.100D+01 0.000D+00
:Min 4 0.349599D+01 0.100D+01 0.000D+00
:Min 5 0.174800D+01 0.100D+01 0.000D+00
:Min 6 0.169805D+02 0.100D+01 0.639D-01
:Min 7 0.174800D+01 0.100D+01 0.000D+00
:Min 8 0.349599D+01 0.100D+01 0.000D+00
:Min 9 0.145026D+02 0.100D+01 -0.327D-01
:MIN Probably converged to numerical accuracy
:MIN BFGS minimizer drmng terminating
:MIN Final function value -0.503979999999999
X Y Z GX GY GZ
0.0000000 0.0000000 21.4085025 0.000000 0.071801 0.000000
3.4959942 1.7479968 16.9804787 0.039736 0.000000************
1.7479970 3.4959940 14.5026364 0.001026 0.000000 0.000000
iout1 405 9 15 -1
====================
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 1 0.00000 0.00000 0.00000 0.00000
2 1 2 1 0.00000 0.00000 0.00000 0.00000
3 1 3 1 21.40850 0.50000 0.00000 0.00000
4 2 1 2 3.49599 0.66667 0.00000 0.00000
5 2 2 2 1.74800 0.33333 0.00000 0.00000
6 2 3 2 16.98048 0.39658 0.06268 0.03134
7 3 1 2 1.74800 0.33333 0.00000 0.00000
8 3 2 2 3.49599 0.66667 0.00000 0.00000
9 3 3 2 14.50264 0.33871 -0.01983 -0.00991
minimum energy = -80.2147780000 Ryd
-------------- next part --------------
Pt(111), O(1x1) in fcc, 3layer Pt-slab, 9layer vacuum,GGA
H 3
RELA
5.243991 5.243991 42.817005 90.000000 90.000000120.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 4
Pt3 NPT= 781 R0=.000020000 RMT= 2.40000 Z: 78.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.66666670 Y=0.33333330 Z=0.39658256
MULT= 2 ISPLIT= 4
-2: X=0.33333330 Y=0.66666660 Z=0.60341744
Pt2 NPT= 781 R0=.000020000 RMT= 2.40000 Z: 78.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.33333333 Y=0.66666667 Z=0.33871209
MULT= 2 ISPLIT= 4
-3: X=0.66666667 Y=0.33333334 Z=0.66128791
O 1 NPT= 781 R0=.000010000 RMT= 1.00000 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
12 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.0000000
-1 1 0 0.0000000
0 0-1 0.0000000
1
-1 1 0 0.0000000
-1 0 0 0.0000000
0 0 1 0.0000000
2
-1 0 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
3
-1 1 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
4
0-1 0 0.0000000
-1 0 0 0.0000000
0 0 1 0.0000000
5
0 1 0 0.0000000
-1 1 0 0.0000000
0 0-1 0.0000000
6
0-1 0 0.0000000
1-1 0 0.0000000
0 0 1 0.0000000
7
0 1 0 0.0000000
1 0 0 0.0000000
0 0-1 0.0000000
8
1-1 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
9
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
10
1-1 0 0.0000000
1 0 0 0.0000000
0 0-1 0.0000000
11
1 0 0 0.0000000
1-1 0 0.0000000
0 0 1 0.0000000
12
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