[Wien] Re : need clarification on changes in spin magnetic moment in cell after SCF run
venkatesh chandragiri
venkyphysicsiitm at gmail.com
Sat Aug 24 21:57:35 CEST 2013
Dear Gerhard sir,
I have given replies to some of your comments. Please, give me the
suggestions on the magnetic state of the system in the present discussion.
" I would say,
you can not draw any conclusion from those numbers
without knowledge what atoms that are and without knowledge about the
number of k points, and number of plane waves, and other things."
The super cell structure (2x2x1) is made with 225 space group. The
composition of the system is Fe2VAl0.935Si0.065 (Si doped in Al-site
of Fe2VAl).
The number of irreducible BZ k-points are 10 (2x2x5 mesh). with total
64 atoms (26 formula units)
The number of plan waves used are 5952
=========================================================================
Fe2VA94Si06_SP_SCF
P LATTICE,NONEQUIV.ATOMS: 64
MODE OF CALC=RELA unit=bohr
21.523876 21.523876 10.761938 90.000000 90.000000 90.000000
ATOM -1: X=0.99989106 Y=0.50010547 Z=0.00026035
MULT= 1 ISPLIT= 8
Fe1 NPT= 781 R0=0.00005000 RMT= 2.2200 Z: 26.0
ATOM -2: X=0.50000329 Y=0.50021710 Z=0.99994650
MULT= 1 ISPLIT= 8
Fe2 NPT= 781 R0=0.00005000 RMT= 2.2200 Z: 26.0
ATOM -3: X=0.99976873 Y=0.99997243 Z=0.99996501
MULT= 1 ISPLIT= 8
Fe3 NPT= 781 R0=0.00005000 RMT= 2.2200 Z: 26.0
ATOM -4: X=0.50175057 Y=0.99825105 Z=0.99691359
MULT= 1 ISPLIT= 8
Fe4 NPT= 781 R0=0.00005000 RMT= 2.2200 Z: 26.0
ATOM -5: X=0.25010885 Y=0.50010551 Z=0.00026034
MULT= 1 ISPLIT= 8
Fe5 NPT= 781 R0=0.00005000 RMT= 2.2200 Z: 26.0
ATOM -6: X=0.74999681 Y=0.50021710 Z=0.99994656
MULT= 1 ISPLIT= 8
Fe6 NPT= 781 R0=0.00005000 RMT= 2.2200 Z: 26.0
ATOM -7: X=0.25023116 Y=0.99997241 Z=0.99996501
MULT= 1 ISPLIT= 8
Fe7 NPT= 781 R0=0.00005000 RMT= 2.2200 Z: 26.0
ATOM -8: X=0.74824954 Y=0.99825105 Z=0.99691361
MULT= 1 ISPLIT= 8
Fe8 NPT= 781 R0=0.00005000 RMT= 2.2200 Z: 26.0
ATOM -9: X=0.99989853 Y=0.24987685 Z=0.00023635
MULT= 1 ISPLIT= 8
Fe9 NPT= 781 R0=0.00005000 RMT= 2.2200 Z: 26.0
ATOM -10: X=0.50000911 Y=0.24978894 Z=0.99994386
MULT= 1 ISPLIT= 8
Fe10 NPT= 781 R0=0.00005000 RMT= 2.2200 Z: 26.0
ATOM -11: X=0.99977614 Y=0.74999320 Z=0.99994266
MULT= 1 ISPLIT= 8
Fe11 NPT= 781 R0=0.00005000 RMT= 2.2200 Z: 26.0
ATOM -12: X=0.50175577 Y=0.75173859 Z=0.99691120
MULT= 1 ISPLIT= 8
Fe12 NPT= 781 R0=0.00005000 RMT= 2.2200 Z: 26.0
ATOM -13: X=0.25010135 Y=0.24987685 Z=0.00023635
MULT= 1 ISPLIT= 8
Fe13 NPT= 781 R0=0.00005000 RMT= 2.2200 Z: 26.0
ATOM -14: X=0.74999104 Y=0.24978892 Z=0.99994386
MULT= 1 ISPLIT= 8
Fe14 NPT= 781 R0=0.00005000 RMT= 2.2200 Z: 26.0
ATOM -15: X=0.25022373 Y=0.74999320 Z=0.99994265
MULT= 1 ISPLIT= 8
Fe15 NPT= 781 R0=0.00005000 RMT= 2.2200 Z: 26.0
ATOM -16: X=0.74824433 Y=0.75173859 Z=0.99691121
MULT= 1 ISPLIT= 8
Fe16 NPT= 781 R0=0.00005000 RMT= 2.2200 Z: 26.0
ATOM -17: X=0.99989106 Y=0.50010546 Z=0.49973965
MULT= 1 ISPLIT= 8
Fe17 NPT= 781 R0=0.00005000 RMT= 2.2200 Z: 26.0
ATOM -18: X=0.50000329 Y=0.50021710 Z=0.50005350
MULT= 1 ISPLIT= 8
Fe18 NPT= 781 R0=0.00005000 RMT= 2.2200 Z: 26.0
ATOM -19: X=0.99976873 Y=0.99997243 Z=0.50003499
MULT= 1 ISPLIT= 8
Fe19 NPT= 781 R0=0.00005000 RMT= 2.2200 Z: 26.0
ATOM -20: X=0.50175057 Y=0.99825105 Z=0.50308641
MULT= 1 ISPLIT= 8
Fe20 NPT= 781 R0=0.00005000 RMT= 2.2200 Z: 26.0
ATOM -21: X=0.25010885 Y=0.50010551 Z=0.49973966
MULT= 1 ISPLIT= 8
Fe21 NPT= 781 R0=0.00005000 RMT= 2.2200 Z: 26.0
ATOM -22: X=0.74999681 Y=0.50021710 Z=0.50005344
MULT= 1 ISPLIT= 8
Fe22 NPT= 781 R0=0.00005000 RMT= 2.2200 Z: 26.0
ATOM -23: X=0.25023116 Y=0.99997241 Z=0.50003499
MULT= 1 ISPLIT= 8
Fe23 NPT= 781 R0=0.00005000 RMT= 2.2200 Z: 26.0
ATOM -24: X=0.74824954 Y=0.99825105 Z=0.50308639
MULT= 1 ISPLIT= 8
Fe24 NPT= 781 R0=0.00005000 RMT= 2.2200 Z: 26.0
ATOM -25: X=0.99989853 Y=0.24987685 Z=0.49976365
MULT= 1 ISPLIT= 8
Fe25 NPT= 781 R0=0.00005000 RMT= 2.2200 Z: 26.0
ATOM -26: X=0.50000911 Y=0.24978894 Z=0.50005614
MULT= 1 ISPLIT= 8
Fe26 NPT= 781 R0=0.00005000 RMT= 2.2200 Z: 26.0
ATOM -27: X=0.99977614 Y=0.74999321 Z=0.50005734
MULT= 1 ISPLIT= 8
Fe27 NPT= 781 R0=0.00005000 RMT= 2.2200 Z: 26.0
ATOM -28: X=0.50175577 Y=0.75173859 Z=0.50308880
MULT= 1 ISPLIT= 8
Fe28 NPT= 781 R0=0.00005000 RMT= 2.2200 Z: 26.0
ATOM -29: X=0.25010135 Y=0.24987685 Z=0.49976365
MULT= 1 ISPLIT= 8
Fe29 NPT= 781 R0=0.00005000 RMT= 2.2200 Z: 26.0
ATOM -30: X=0.74999104 Y=0.24978892 Z=0.50005614
MULT= 1 ISPLIT= 8
Fe30 NPT= 781 R0=0.00005000 RMT= 2.2200 Z: 26.0
ATOM -31: X=0.25022373 Y=0.74999320 Z=0.50005735
MULT= 1 ISPLIT= 8
Fe31 NPT= 781 R0=0.00005000 RMT= 2.2200 Z: 26.0
ATOM -32: X=0.74824433 Y=0.75173859 Z=0.50308879
MULT= 1 ISPLIT= 8
Fe32 NPT= 781 R0=0.00005000 RMT= 2.2200 Z: 26.0
ATOM -33: X=0.12500003 Y=0.12477432 Z=0.25000000
MULT= 1 ISPLIT= 8
Al1 NPT= 781 R0=0.00010000 RMT= 1.7900 Z: 13.0
ATOM -34: X=0.62500000 Y=0.12472127 Z=0.25000000
MULT= 1 ISPLIT= 8
Al2 NPT= 781 R0=0.00010000 RMT= 1.7900 Z: 13.0
ATOM -35: X=0.12499994 Y=0.62520617 Z=0.25000000
MULT= 1 ISPLIT= 8
Al3 NPT= 781 R0=0.00010000 RMT= 1.7900 Z: 13.0
ATOM -36: X=0.62500005 Y=0.62527290 Z=0.25000000
MULT= 1 ISPLIT= 8
Al4 NPT= 781 R0=0.00010000 RMT= 1.7900 Z: 13.0
*ATOM -37: X=0.37476966 Y=0.12521846 Z=0.25000000
MULT= 1 ISPLIT= 8
V 1 NPT= 781 R0=0.00005000 RMT= 2.1100 Z: 23.0
ATOM -38: X=0.87523035 Y=0.12521850 Z=0.25000000
MULT= 1 ISPLIT= 8
V 2 NPT= 781 R0=0.00005000 RMT= 2.1100 Z: 23.0
ATOM -39: X=0.37476923 Y=0.62476209 Z=0.25000000
MULT= 1 ISPLIT= 8
V 3 NPT= 781 R0=0.00005000 RMT= 2.1100 Z: 23.0
ATOM -40: X=0.87523074 Y=0.62476208 Z=0.25000000
MULT= 1 ISPLIT= 8
V 4 NPT= 781 R0=0.00005000 RMT= 2.1100 Z: 23.0
ATOM -41: X=0.12499990 Y=0.37499402 Z=0.25000000
MULT= 1 ISPLIT= 8
V 5 NPT= 781 R0=0.00005000 RMT= 2.1100 Z: 23.0
ATOM -42: X=0.62500011 Y=0.37501147 Z=0.25000000
MULT= 1 ISPLIT= 8
V 6 NPT= 781 R0=0.00005000 RMT= 2.1100 Z: 23.0 *
*ATOM -43: X=0.12499992 Y=0.87498068 Z=0.25000000
MULT= 1 ISPLIT= 8
V 7 NPT= 781 R0=0.00005000 RMT= 2.1100 Z: 23.0
ATOM -44: X=0.62500010 Y=0.87499940 Z=0.25000000
MULT= 1 ISPLIT= 8
V 8 NPT= 781 R0=0.00005000 RMT= 2.1100 Z: 23.0 *
ATOM -45: X=0.37520312 Y=0.37500279 Z=0.25000000
MULT= 1 ISPLIT= 8
Al5 NPT= 781 R0=0.00010000 RMT= 1.7900 Z: 13.0
ATOM -46: X=0.87479686 Y=0.37500288 Z=0.25000000
MULT= 1 ISPLIT= 8
Al6 NPT= 781 R0=0.00010000 RMT= 1.7900 Z: 13.0
ATOM -47: X=0.37527651 Y=0.87499409 Z=0.25000000
MULT= 1 ISPLIT= 8
Al7 NPT= 781 R0=0.00010000 RMT= 1.7900 Z: 13.0
ATOM -48: X=0.87472352 Y=0.87499409 Z=0.25000000
MULT= 1 ISPLIT= 8
Al8 NPT= 781 R0=0.00010000 RMT= 1.7900 Z: 13.0
*ATOM -49: X=0.12499992 Y=0.12499121 Z=0.75000000
MULT= 1 ISPLIT= 8
V 9 NPT= 781 R0=0.00005000 RMT= 2.1100 Z: 23.0
ATOM -50: X=0.62500010 Y=0.12517376 Z=0.75000000
MULT= 1 ISPLIT= 8
V 10 NPT= 781 R0=0.00005000 RMT= 2.1100 Z: 23.0
ATOM -51: X=0.12499990 Y=0.62497468 Z=0.75000000
MULT= 1 ISPLIT= 8
V 11 NPT= 781 R0=0.00005000 RMT= 2.1100 Z: 23.0
ATOM -52: X=0.62500013 Y=0.62481214 Z=0.75000000
MULT= 1 ISPLIT= 8
V 12 NPT= 781 R0=0.00005000 RMT= 2.1100 Z: 23.0 *
ATOM -53: X=0.37522532 Y=0.12476161 Z=0.75000000
MULT= 1 ISPLIT= 8
Al9 NPT= 781 R0=0.00010000 RMT= 1.7900 Z: 13.0
ATOM -54: X=0.87477467 Y=0.12476156 Z=0.75000000
MULT= 1 ISPLIT= 8
Al10 NPT= 781 R0=0.00010000 RMT= 1.7900 Z: 13.0
ATOM -55: X=0.37522520 Y=0.62522558 Z=0.75000000
MULT= 1 ISPLIT= 8
Al11 NPT= 781 R0=0.00010000 RMT= 1.7900 Z: 13.0
ATOM -56: X=0.87477481 Y=0.62522556 Z=0.75000000
MULT= 1 ISPLIT= 8
Al12 NPT= 781 R0=0.00010000 RMT= 1.7900 Z: 13.0
ATOM -57: X=0.12499999 Y=0.37496592 Z=0.75000000
MULT= 1 ISPLIT= 8
Al13 NPT= 781 R0=0.00010000 RMT= 1.7900 Z: 13.0
ATOM -58: X=0.62500003 Y=0.37500792 Z=0.75000000
MULT= 1 ISPLIT= 8
Al14 NPT= 781 R0=0.00010000 RMT= 1.7900 Z: 13.0
ATOM -59: X=0.12499997 Y=0.87495763 Z=0.75000000
MULT= 1 ISPLIT= 8
Al15 NPT= 781 R0=0.00010000 RMT= 1.7900 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -60: X=0.62500000 Y=0.87500220 Z=0.75000000
MULT= 1 ISPLIT= 8
Si1 NPT= 781 R0=0.00010000 RMT= 1.7700 Z: 14.0
*ATOM -61: X=0.37497021 Y=0.37500257 Z=0.75000000
MULT= 1 ISPLIT= 8
V 13 NPT= 781 R0=0.00005000 RMT= 2.1100 Z: 23.0
ATOM -62: X=0.87502981 Y=0.37500256 Z=0.75000000
MULT= 1 ISPLIT= 8
V 14 NPT= 781 R0=0.00005000 RMT= 2.1100 Z: 23.0
ATOM -63: X=0.37482165 Y=0.87498980 Z=0.75000000
MULT= 1 ISPLIT= 8
V 15 NPT= 781 R0=0.00005000 RMT= 2.1100 Z: 23.0
ATOM -64: X=0.87517833 Y=0.87498976 Z=0.75000000
MULT= 1 ISPLIT= 8
V 16 NPT= 781 R0=0.00005000 RMT= 2.1100 Z: 23.0 *
1 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1
===========================================================================
In the above i have given the case.struct file of the system where
some of the lines are kept in bold format. The bold lines consists of
V-atoms (39-44, 49-52, 61-64) which are having appreciable local
magnetic moments (-0.057 to -0.065). So, From the above data it may
conclude that the value of total magnetic moment, -0.90492,stems from
these vanadium atoms.
Is the above information can infer anything about the magnetic state
of the system which has total value of -0.90492...?
Looking forward to your suggestions
thanking you.
regards,
venkatesh
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