[Wien] mini--force can't convergence (Slab)

lu wei weilu7910 at yahoo.com.cn
Wed Oct 24 05:36:07 CEST 2007


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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