<DIV>Dear all;</DIV> <DIV> 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)</DIV> <DIV>Thank you in advance!</DIV> <DIV>LSDA, RmtKmax=7,k=300</DIV> <DIV>********************************************************</DIV> <DIV>:FOR001: 1.ATOM 7.246 0.000 0.000 -7.246
t<BR>:FOR002: 2.ATOM 0.000 0.000 0.000 0.000 t<BR>:FOR003: 3.ATOM 6.706 0.000 0.000 -6.706 t<BR>:FOR004: 4.ATOM 7.018 0.000 0.000 -7.018 t<BR>:FOR005: 5.ATOM 5.452 0.000 0.000 -5.452 t<BR>:FOR006: 6.ATOM 0.000 0.000 0.000 0.000 t<BR>:FOR007: 7.ATOM 5.773 0.000 0.000 -5.773 t<BR>:FOR008: 8.ATOM 4.635 0.000
0.000 -4.635 t<BR>:FOR001: 1.ATOM 7.309 0.000 0.000 -7.309 t<BR>:FOR002: 2.ATOM 0.000 0.000 0.000 0.000 t<BR>:FOR003: 3.ATOM 6.639 0.000 0.000 -6.639 t<BR>:FOR004: 4.ATOM 6.911 0.000 0.000 -6.911 t<BR>:FOR005: 5.ATOM 5.390 0.000 0.000 -5.390 t<BR>:FOR006: 6.ATOM 0.000 0.000 0.000 0.000 t<BR>:FOR007: 7.ATOM 5.753
0.000 0.000 -5.753 t<BR>:FOR008: 8.ATOM 4.658 0.000 0.000 -4.658 t<BR>:FOR001: 1.ATOM 7.350 0.000 0.000 -7.350 t<BR>:FOR002: 2.ATOM 0.000 0.000 0.000 0.000 t<BR>:FOR003: 3.ATOM 6.615 0.000 0.000 -6.615 t<BR>:FOR004: 4.ATOM 6.869 0.000 0.000 -6.869 t<BR>:FOR005: 5.ATOM 5.393 0.000 0.000 -5.393 t<BR>:FOR006: 6.ATOM
0.000 0.000 0.000 0.000 t<BR>:FOR007: 7.ATOM 5.759 0.000 0.000 -5.759 t<BR>:FOR008: 8.ATOM 4.649 0.000 0.000 -4.649 t</DIV> <DIV>***************************</DIV> <DIV>BiAlO3-slab-BiO
<BR>P 8123_P4/mmm <BR> RELA<BR> 7.035453 7.035453 49.248172 90.000000 90.000000 90.000000<BR>ATOM -1: X=0.50000000 Y=0.50000000 Z=0.64379850<BR> MULT= 2 ISPLIT=-2<BR> -1: X=0.50000000 Y=0.50000000 Z=0.35620150<BR>Al NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 13.00000<BR>LOCAL ROT MATRIX: 1.0000000 0.0000000
0.0000000<BR> 0.0000000 1.0000000 0.0000000<BR> 0.0000000 0.0000000 1.0000000<BR>ATOM -2: X=0.50000000 Y=0.50000000 Z=0.50000000<BR> MULT= 1 ISPLIT=-2<BR>Al NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 13.00000<BR>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR> 0.0000000 1.0000000
0.0000000<BR> 0.0000000 0.0000000 1.0000000<BR>ATOM -3: X=0.50000000 Y=0.50000000 Z=0.71515650<BR> MULT= 2 ISPLIT=-2<BR> -3: X=0.50000000 Y=0.50000000 Z=0.28484350<BR>O NPT= 781 R0=0.00010000 RMT= 1.6000 Z: 8.00000<BR>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR> 0.0000000 1.0000000 0.0000000<BR> 0.0000000 0.0000000 1.0000000<BR>ATOM -4:
X=0.50000000 Y=0.50000000 Z=0.57171286<BR> MULT= 2 ISPLIT=-2<BR> -4: X=0.50000000 Y=0.50000000 Z=0.42828714<BR>O NPT= 781 R0=0.00010000 RMT= 1.6000 Z: 8.00000<BR>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR> 0.0000000 1.0000000 0.0000000<BR> 0.0000000 0.0000000 1.0000000<BR>ATOM -5: X=0.00000000 Y=0.50000000 Z=0.64431510<BR> MULT= 4 ISPLIT=
8<BR> -5: X=0.00000000 Y=0.50000000 Z=0.35568490<BR> -5: X=0.50000000 Y=0.00000000 Z=0.64431510<BR> -5: X=0.50000000 Y=0.00000000 Z=0.35568490<BR>O NPT= 781 R0=0.00010000 RMT= 1.6000 Z: 8.00000<BR>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR> 0.0000000 1.0000000 0.0000000<BR> 0.0000000 0.0000000 1.0000000<BR>ATOM -6: X=0.00000000 Y=0.50000000 Z=0.50000000<BR> MULT= 2 ISPLIT=
8<BR> -6: X=0.50000000 Y=0.00000000 Z=0.50000000<BR>O NPT= 781 R0=0.00010000 RMT= 1.6000 Z: 8.00000<BR>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR> 0.0000000 1.0000000 0.0000000<BR> 0.0000000 0.0000000 1.0000000<BR>ATOM -7: X=0.00000000 Y=0.00000000 Z=0.70280429<BR> MULT= 2 ISPLIT=-2<BR> -7: X=0.00000000 Y=0.00000000 Z=0.29719571<BR>Bi NPT= 781 R0=0.00010000
RMT= 2.4000 Z: 83.00000<BR>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR> 0.0000000 1.0000000 0.0000000<BR> 0.0000000 0.0000000 1.0000000<BR>ATOM -8: X=0.00000000 Y=0.00000000 Z=0.56722348<BR> MULT= 2 ISPLIT=-2<BR> -8: X=0.00000000 Y=0.00000000 Z=0.43277652<BR>Bi NPT= 781 R0=0.00010000 RMT= 2.4000 Z: 83.00000<BR>LOCAL ROT MATRIX: 1.0000000 0.0000000
0.0000000<BR> 0.0000000 1.0000000 0.0000000<BR> 0.0000000 0.0000000 1.0000000<BR> 16 NUMBER OF SYMMETRY OPERATIONS</DIV> <DIV>***********************</DIV> <DIV>slab.inM</DIV> <DIV> </DIV> <DIV>PORT 2.0 0.35</DIV> <DIV>0.0 0.0 0.8 1.0 #Atom 1</DIV> <DIV>0.0 0.0 0.0 1.0 #Atom 2</DIV> <DIV>0.0 0.0 1.2 1.0 #Atom 3<BR> <DIV>0.0 0.0 1.2 1.0 #Atom 4</DIV> <DIV>0.0 0.0 0.8 1.0 #Atom 5</DIV> <DIV>0.0 0.0 0.0 1.0 #Atom 6<BR> <DIV>0.0 0.0 0.8 1.0 #Atom 7</DIV> <DIV>0.0 0.0 0.8 1.0 #Atom 8</DIV> <DIV><BR> </DIV></DIV></DIV><p> 
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