[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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