What is your number of :ITE? You would be more patient for AFM calculations. I
suggest to run:
runsp_lapw -cc 0.00001 -i 500 ...
Sometimes after 200 iterations the MMTO starts to approach to zero. In this
case, MMTOT~0, the MMI(Cr1) = -MMI(Cr2).
?????? <iphyboy at hotmail.com> wrote: .hmmessage P { margin:0px;
padding:0px } body.hmmessage { FONT-SIZE: 9pt; FONT-FAMILY:Tahoma } Dear
Wien2k users,
I have a very confusing a problem. I want to do a AFM calculation of
LaOCrAs, and also I inverse the spin up and spin down.
in LaOCrAs.inst. But the converged result shows that the magnetic moments in
the two Cr atoms are spin polarized in the parallel direction,
rather than in anti-parallel direction(see below), which is totally equivlent
to a FM calculation. The similar problems also occured when I try to calculate
LaOMnAs, LaOFeAs, etc.The AFM calculations are just carried out by commanding
runsp_lapw after I filps the two Cr atoms spins
and set magnetic moments of non-magnetic atoms to be zero. Did I make some
mistakes in these AFM calculation
Any suggestion will be greatly appreciated !
Ming Wenmei
#########################################################################################
magnetic moments of all atom in MT spheres
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = -0.01026
:MMI002: MAGNETIC MOMENT IN SPHERE 2 = -0.00031
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = -0.00032
:MMI004: MAGNETIC MOMENT IN SPHERE 4 = 1.94370 ++++++ Cr1
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.95533 ++++++ Cr2
:MMI006: MAGNETIC MOMENT IN SPHERE 6 = -0.07087
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
###################################################################################################
Here is my Struct file and the LaOCrAs.inst file are as the followings,
and Version of My Wien2k is 01_08
###########################################################################################
LaOCrAs P 6
RELA
7.437019 7.437019 17.662621 90.0! 00000 90.000000 90.000000
ATOM -1: X=0.25000000 Y=0.25000000 Z=0.13978483
MULT= 2 ISPLIT= 8
-1: X=0.75000000 Y=0.75000000 Z=0.86021517
La1 NPT= 781 R0=0.00010000 RMT= 2.35 Z: 57.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
&n! bsp; 0.0000000 0.0000000 1.0000000
ATOM -2: X=0.7500000 0 Y=0.25000000 Z=0.00000000
MULT= 1 ISPLIT=-2
O 2 NPT= 781 R0=0.00010000 RMT= 2.09 Z: 8.0
LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000
0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.25000000 Y=0.75000000 Z=0.00000000
MULT= 1 ISPLIT=-2
O 3&nb! sp; NPT= 781 R0=0.00010000 RMT= 2.09 Z: 8.0
LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000
0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.75000000 Y=0.25000000 Z=0.50000000
MULT= 1 ISPLIT=-2
Cr1 NPT= 781 R0=0.00010000 RMT= 2.46 Z: 24.0 &n! bsp;
LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000
0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.25000000 Y=0.75000000 Z=0.50000000
MULT= 1 ISPLIT=-2
Cr2 NPT= 781 R0=0.00010000 RMT= 2.46 Z: 24.0
LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000
&n! bsp; 0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.25000000 Y=0.25000000 Z=0.65917688
MULT= 2 ISPLIT= 8
-6: X=0.75000000 Y=0.75000000 Z=0.34082312
As6 NPT= 781 R0=0.00010000 RMT= 2.18 Z: 33.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
&n! bsp; 0.0000000 0.0000000 1.0000000
8 NUMBER OF SYMMETRY OPERATIONS
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
1
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
2
-1 0 0 0.50000000
0 1 0 0.00000000
0 0 1 0.00000000
3
-1 0 0 0.50000000
0-1 0 0.50000000
0 0 1 0.00000000
4
0 1 0 0.50000000
-1 0 0 0.00000000
0 0-1 0.00000000
5
0-1 0 0.00000000
1 0 0 0.50000000
0 0-1 0.00000000
6
0 1 0 0.50000000
1 0 0 0.50000000
0 0-1 0.00000000
7
1 0 0 0.00000000
0-1 0 0! .50000000
0 0 1 0.00000000
8
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
La
Xe 2
5, 2,0.5 N
5, 2,0.5 N
6,-1,1.0 N
6,-1,1.0 N
O
He 3
2,-1,1.0 N
2,-1,1.0 N
2, 1,1.0 N
2, 1,1.0 N
2,-2,1.0 N
2,-2,1.0 N
O
He 3
2,-1,1.0 N
2,-1,1.0 N
2, 1,1.0 N
2, 1,1.0 N
2,-2,1.0 N
2,-2,1.0 N
Cr
Ar 3
3, 2,2.0 N
3, 2,2.0 N
3,-3,1.0 N
3,-3,0.0 N
4,-1,1.0 N
4,-1,0.0 N
Cr
Ar 3
3, 2,2.0 N
3, 2,2.0 N
3,-3,0.0 N
3,-3,1.0 N
4,-1,0.0 N
4,-1,1.0 N
As
Ar 5
3, 2,2.0 N
3, 2,2.0 N
3,-3,3.0 N
3,-3,3.0 N
4,-1,1.0 N
4,-1,1.0 N
4, 1,0.5 N
4, 1,0.5 N
4,-2,1.0 N
4,-2,1.0 N
****
**** END of input (instgen_lapw)
---------------------------------
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