[Wien] mini--force can't convergence (Slab)
Laurence Marks
L-marks at northwestern.edu
Wed Oct 24 14:29:09 CEST 2007
Several points:
1) The relevant file which has the information is case.outputM, which
you should look at to see what is going on. Read the FAQ for
information about what this file tells you.
2) DO NOT ADJUST THE DELTA. This information is for the older method,
not PORT. Changing these values during a run might mess everything up.
3) Check both case.outputM and using x nn that you don't have touching
muffin tins. If you do, reduce the RMT's and use x clminter (see
documentation).
4) Reinitialize the minimization:
a) Run "x pairhess"
b) cp .minpair .minrestart ; cp .minpair .min_hess ; cp case.inM_st case.inM
c) Do a normal minimization.
On 10/23/07, lu wei <weilu7910 at yahoo.com.cn> wrote:
>
> Dear all;
> I am optimize the atom position of a slab using mini. However, It seems
> that the force could not reach the criterial (the default 2mRy/bohr). It
> have run many steps. The ENE is also oscillation. Below, I paste the atom
> force of the last several steps, the slab structue which has optimized
> several steps and slab.inM. I also adjust the DELTA for several values
> (z=1.2,1, 0.5 etc) but could not success. So can you give me some advice how
> to do now? (During mini optimization, the structure still keeps the
> symmetry, I don't know how to break the symmetry and let all of the element
> optimized as suggest by Dr. L.D. Marks)
> Thank you in advance!
> LSDA, RmtKmax=7,k=300
> ********************************************************
> :FOR001: 1.ATOM 7.246 0.000 0.000 -7.246 t
> :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 t
> :FOR003: 3.ATOM 6.706 0.000 0.000 -6.706 t
> :FOR004: 4.ATOM 7.018 0.000 0.000 -7.018 t
> :FOR005: 5.ATOM 5.452 0.000 0.000 -5.452 t
> :FOR006: 6.ATOM 0.000 0.000 0.000 0.000 t
> :FOR007: 7.ATOM 5.773 0.000 0.000 -5.773 t
> :FOR008: 8.ATOM 4.635 0.000 0.000 -4.635 t
> :FOR001: 1.ATOM 7.309 0.000 0.000 -7.309 t
> :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 t
> :FOR003: 3.ATOM 6.639 0.000 0.000 -6.639 t
> :FOR004: 4.ATOM 6.911 0.000 0.000 -6.911 t
> :FOR005: 5.ATOM 5.390 0.000 0.000 -5.390 t
> :FOR006: 6.ATOM 0.000 0.000 0.000 0.000 t
> :FOR007: 7.ATOM 5.753 0.000 0.000 -5.753 t
> :FOR008: 8.ATOM 4.658 0.000 0.000 -4.658 t
> :FOR001: 1.ATOM 7.350 0.000 0.000 -7.350 t
> :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 t
> :FOR003: 3.ATOM 6.615 0.000 0.000 -6.615 t
> :FOR004: 4.ATOM 6.869 0.000 0.000 -6.869 t
> :FOR005: 5.ATOM 5.393 0.000 0.000 -5.393 t
> :FOR006: 6.ATOM 0.000 0.000 0.000 0.000 t
> :FOR007: 7.ATOM 5.759 0.000 0.000 -5.759 t
> :FOR008: 8.ATOM 4.649 0.000 0.000 -4.649 t
> ***************************
> BiAlO3-slab-BiO
>
> P 8123_P4/mmm
> RELA
> 7.035453 7.035453 49.248172 90.000000 90.000000 90.000000
> ATOM -1: X=0.50000000 Y=0.50000000 Z=0.64379850
> MULT= 2 ISPLIT=-2
> -1: X=0.50000000 Y=0.50000000 Z=0.35620150
> Al NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 13.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -2: X=0.50000000 Y=0.50000000 Z=0.50000000
> MULT= 1 ISPLIT=-2
> Al NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 13.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -3: X=0.50000000 Y=0.50000000 Z=0.71515650
> MULT= 2 ISPLIT=-2
> -3: X=0.50000000 Y=0.50000000 Z=0.28484350
> O NPT= 781 R0=0.00010000 RMT= 1.6000 Z: 8.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -4: X=0.50000000 Y=0.50000000 Z=0.57171286
> MULT= 2 ISPLIT=-2
> -4: X=0.50000000 Y=0.50000000 Z=0.42828714
> O NPT= 781 R0=0.00010000 RMT= 1.6000 Z: 8.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -5: X=0.00000000 Y=0.50000000 Z=0.64431510
> MULT= 4 ISPLIT= 8
> -5: X=0.00000000 Y=0.50000000 Z=0.35568490
> -5: X=0.50000000 Y=0.00000000 Z=0.64431510
> -5: X=0.50000000 Y=0.00000000 Z=0.35568490
> O NPT= 781 R0=0.00010000 RMT= 1.6000 Z: 8.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -6: X=0.00000000 Y=0.50000000 Z=0.50000000
> MULT= 2 ISPLIT= 8
> -6: X=0.50000000 Y=0.00000000 Z=0.50000000
> O NPT= 781 R0=0.00010000 RMT= 1.6000 Z: 8.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -7: X=0.00000000 Y=0.00000000 Z=0.70280429
> MULT= 2 ISPLIT=-2
> -7: X=0.00000000 Y=0.00000000 Z=0.29719571
> Bi NPT= 781 R0=0.00010000 RMT= 2.4000 Z: 83.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -8: X=0.00000000 Y=0.00000000 Z=0.56722348
> MULT= 2 ISPLIT=-2
> -8: X=0.00000000 Y=0.00000000 Z=0.43277652
> Bi NPT= 781 R0=0.00010000 RMT= 2.4000 Z: 83.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 16 NUMBER OF SYMMETRY OPERATIONS
> ***********************
> slab.inM
>
> PORT 2.0 0.35
> 0.0 0.0 0.8 1.0 #Atom 1
> 0.0 0.0 0.0 1.0 #Atom 2
> 0.0 0.0 1.2 1.0 #Atom 3
>
> 0.0 0.0 1.2 1.0 #Atom 4
> 0.0 0.0 0.8 1.0 #Atom 5
> 0.0 0.0 0.0 1.0 #Atom 6
>
> 0.0 0.0 0.8 1.0 #Atom 7
> 0.0 0.0 0.8 1.0 #Atom 8
>
>
>
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--
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED
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