[Wien] problems in AFM calculation
明文美
iphyboy at hotmail.com
Wed Mar 5 17:40:19 CET 2008
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 90.000000 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=0.86021517La1 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 0.0000000 0.0000000 1.0000000ATOM -2: X=0.75000000 Y=0.25000000 Z=0.00000000 MULT= 1 ISPLIT=-2O 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 1.0000000ATOM -3: X=0.25000000 Y=0.75000000 Z=0.00000000 MULT= 1!
ISPLIT=-2O 3 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 1.0000000ATOM -4: X=0.75000000 Y=0.25000000 Z=0.50000000 MULT= 1 ISPLIT=-2Cr1 NPT= 781 R0=0.00010000 RMT= 2.46 Z: 24.0 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000ATOM -5: X=0.25000000 Y=0.75000000 Z=0.50000000 MULT= 1 ISPLIT=-2Cr2 NPT= 781 R0=0.00010000 RMT= 2.46 Z: 24.0 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000ATOM -6: X=0.25000000 Y=0.25000000 Z=0.65917688 MULT= 2 ISPLIT= 8 -6: X=0.75000000 Y=0.750!
00000 Z=0.34082312As6 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 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
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
LaXe 2 5, 2,0.5 N5, 2,0.5 N6,-1,1.0 N6,-1,1.0 NOHe 3 2,-1,1.0 N2,-1,1.0 N2, 1,1.0 N2, 1,1.0 N2,-2,1.0 N2,-2,1.0 NOHe 3 2,-1,1.0 N2,-1,1.0 N2, 1,1.0 N2, 1,1.0 N2,-2,1.0 N2,-2,1.0 NCrAr 3 3, 2,2.0 N3, 2,2.0 N3,-3,1.0 N3,-3,0.0 N4,-1,1.0 N4,-1,0.0 NCrAr 3 3, 2,2.0 N3, 2,2.0 N3,-3,0.0 N3,-3,1.0 N4,-1,0.0 N4,-1,1.0 NAsAr 5 3, 2,2.0 N3, 2,2.0 N3,-3,3.0 N3,-3,3.0 N4,-1,1.0 N4,-1,1.0 N4, 1,0.5 N4, 1,0.5 N4,-2,1.0 N4,-2,1.0 N******** END of input (instgen_lapw)
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