[Wien] Re : need clarification on changes in spin magnetic moment in cell after SCF run
Peter Blaha
pblaha at theochem.tuwien.ac.at
Mon Aug 26 09:25:23 CEST 2013
a) The first thing: Which magnetic state do you get for the normal
Fe2VAl compound (in the "normal" small unit cell) ???
b) Even when Fe2VAl turns out to be nonmagnetic ???, by doping with Si,
you introduce an extra electron into the system and thus you could get
some magnetism, maybe even some "strange one", although your numbers did
not look very convincing and since you sent several series of MMI
values, it is not really clear what one should say.
c) Make sure you converge extremely well (-cc as low as possible),
because sometimes moments disappear very slowly, or show Friedel
oscillations,....
grep :MMI00x case.scf must be really "stable".
> The number of plan waves used are 5952
This seems a bit small ....
> The number of irreducibleBZ k-points are 10 (2x2x5 mesh).
Also check this k-mesh
On 08/24/2013 09:57 PM, venkatesh chandragiri wrote:
> 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 irreducibleBZ k-points are 10 (2x2x5 mesh). with total 64 atoms (26 formula units)
>
>
>
> The number of plan waves used are5952
>
>
>
> =========================================================================
>
> Fe2VA94Si06_SP_SCF
> P LATTICE,NONEQUIV.ATOMS: 64
> MODE OFCALC=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= 1ISPLIT= 8
> Fe1NPT= 781 R0=0.00005000RMT= 2.2200 Z: 26.0
>
> ATOM -2: X=0.50000329 Y=0.50021710 Z=0.99994650
> MULT= 1ISPLIT= 8
> Fe2NPT= 781 R0=0.00005000RMT= 2.2200 Z: 26.0
>
> ATOM -3: X=0.99976873 Y=0.99997243 Z=0.99996501
> MULT= 1ISPLIT= 8
> Fe3NPT= 781 R0=0.00005000RMT= 2.2200 Z: 26.0
>
> ATOM -4: X=0.50175057 Y=0.99825105 Z=0.99691359
> MULT= 1ISPLIT= 8
> Fe4NPT= 781 R0=0.00005000RMT= 2.2200 Z: 26.0
>
> ATOM -5: X=0.25010885 Y=0.50010551 Z=0.00026034
> MULT= 1ISPLIT= 8
> Fe5NPT= 781 R0=0.00005000RMT= 2.2200 Z: 26.0
>
> ATOM -6: X=0.74999681 Y=0.50021710 Z=0.99994656
> MULT= 1ISPLIT= 8
> Fe6NPT= 781 R0=0.00005000RMT= 2.2200 Z: 26.0
>
> ATOM -7: X=0.25023116 Y=0.99997241 Z=0.99996501
> MULT= 1ISPLIT= 8
> Fe7NPT= 781 R0=0.00005000RMT= 2.2200 Z: 26.0
>
> ATOM -8: X=0.74824954 Y=0.99825105 Z=0.99691361
> MULT= 1ISPLIT= 8
> Fe8NPT= 781 R0=0.00005000RMT= 2.2200 Z: 26.0
>
> ATOM -9: X=0.99989853 Y=0.24987685 Z=0.00023635
> MULT= 1ISPLIT= 8
> Fe9NPT= 781 R0=0.00005000RMT= 2.2200 Z: 26.0
>
> ATOM -10: X=0.50000911 Y=0.24978894 Z=0.99994386
> MULT= 1ISPLIT= 8
> Fe10NPT= 781 R0=0.00005000RMT= 2.2200 Z: 26.0
>
> ATOM -11: X=0.99977614 Y=0.74999320 Z=0.99994266
> MULT= 1ISPLIT= 8
> Fe11NPT= 781 R0=0.00005000RMT= 2.2200 Z: 26.0
>
> ATOM -12: X=0.50175577 Y=0.75173859 Z=0.99691120
> MULT= 1ISPLIT= 8
> Fe12NPT= 781 R0=0.00005000RMT= 2.2200 Z: 26.0
>
> ATOM -13: X=0.25010135 Y=0.24987685 Z=0.00023635
> MULT= 1ISPLIT= 8
> Fe13NPT= 781 R0=0.00005000RMT= 2.2200 Z: 26.0
>
> ATOM -14: X=0.74999104 Y=0.24978892 Z=0.99994386
> MULT= 1ISPLIT= 8
> Fe14NPT= 781 R0=0.00005000RMT= 2.2200 Z: 26.0
>
> ATOM -15: X=0.25022373 Y=0.74999320 Z=0.99994265
> MULT= 1ISPLIT= 8
> Fe15NPT= 781 R0=0.00005000RMT= 2.2200 Z: 26.0
>
> ATOM -16: X=0.74824433 Y=0.75173859 Z=0.99691121
> MULT= 1ISPLIT= 8
> Fe16NPT= 781 R0=0.00005000RMT= 2.2200 Z: 26.0
>
> ATOM -17: X=0.99989106 Y=0.50010546 Z=0.49973965
> MULT= 1ISPLIT= 8
> Fe17NPT= 781 R0=0.00005000RMT= 2.2200 Z: 26.0
>
> ATOM -18: X=0.50000329 Y=0.50021710 Z=0.50005350
> MULT= 1ISPLIT= 8
> Fe18NPT= 781 R0=0.00005000RMT= 2.2200 Z: 26.0
> ATOM -19: X=0.99976873 Y=0.99997243 Z=0.50003499
> MULT= 1ISPLIT= 8
> Fe19NPT= 781 R0=0.00005000RMT= 2.2200 Z: 26.0
>
> ATOM -20: X=0.50175057 Y=0.99825105 Z=0.50308641
> MULT= 1ISPLIT= 8
> Fe20NPT= 781 R0=0.00005000RMT= 2.2200 Z: 26.0
>
> ATOM -21: X=0.25010885 Y=0.50010551 Z=0.49973966
> MULT= 1ISPLIT= 8
> Fe21NPT= 781 R0=0.00005000RMT= 2.2200 Z: 26.0
>
> ATOM -22: X=0.74999681 Y=0.50021710 Z=0.50005344
> MULT= 1ISPLIT= 8
> Fe22NPT= 781 R0=0.00005000RMT= 2.2200 Z: 26.0
> ATOM -23: X=0.25023116 Y=0.99997241 Z=0.50003499
> MULT= 1ISPLIT= 8
> Fe23NPT= 781 R0=0.00005000RMT= 2.2200 Z: 26.0
>
> ATOM -24: X=0.74824954 Y=0.99825105 Z=0.50308639
> MULT= 1ISPLIT= 8
> Fe24NPT= 781 R0=0.00005000RMT= 2.2200 Z: 26.0
>
> ATOM -25: X=0.99989853 Y=0.24987685 Z=0.49976365
> MULT= 1ISPLIT= 8
> Fe25NPT= 781 R0=0.00005000RMT= 2.2200 Z: 26.0
>
> ATOM -26: X=0.50000911 Y=0.24978894 Z=0.50005614
> MULT= 1ISPLIT= 8
> Fe26NPT= 781 R0=0.00005000RMT= 2.2200 Z: 26.0
>
> ATOM -27: X=0.99977614 Y=0.74999321 Z=0.50005734
> MULT= 1ISPLIT= 8
> Fe27NPT= 781 R0=0.00005000RMT= 2.2200 Z: 26.0
>
> ATOM -28: X=0.50175577 Y=0.75173859 Z=0.50308880
> MULT= 1ISPLIT= 8
> Fe28NPT= 781 R0=0.00005000RMT= 2.2200 Z: 26.0
>
> ATOM -29: X=0.25010135 Y=0.24987685 Z=0.49976365
> MULT= 1ISPLIT= 8
> Fe29NPT= 781 R0=0.00005000RMT= 2.2200 Z: 26.0
>
> ATOM -30: X=0.74999104 Y=0.24978892 Z=0.50005614
> MULT= 1ISPLIT= 8
> Fe30NPT= 781 R0=0.00005000RMT= 2.2200 Z: 26.0
>
> ATOM -31: X=0.25022373 Y=0.74999320 Z=0.50005735
> MULT= 1ISPLIT= 8
> Fe31NPT= 781 R0=0.00005000RMT= 2.2200 Z: 26.0
>
> ATOM -32: X=0.74824433 Y=0.75173859 Z=0.50308879
> MULT= 1ISPLIT= 8
> Fe32NPT= 781 R0=0.00005000RMT= 2.2200 Z: 26.0
>
> ATOM -33: X=0.12500003 Y=0.12477432 Z=0.25000000
> MULT= 1ISPLIT= 8
> Al1NPT= 781 R0=0.00010000RMT= 1.7900 Z: 13.0
>
> ATOM -34: X=0.62500000 Y=0.12472127 Z=0.25000000
> MULT= 1ISPLIT= 8
> Al2NPT= 781 R0=0.00010000RMT= 1.7900 Z: 13.0
>
> ATOM -35: X=0.12499994 Y=0.62520617 Z=0.25000000
> MULT= 1ISPLIT= 8
> Al3NPT= 781 R0=0.00010000RMT= 1.7900 Z: 13.0
>
> ATOM -36: X=0.62500005 Y=0.62527290 Z=0.25000000
> MULT= 1ISPLIT= 8
> Al4NPT= 781 R0=0.00010000RMT= 1.7900 Z: 13.0
>
> *ATOM -37: X=0.37476966 Y=0.12521846 Z=0.25000000
> MULT= 1ISPLIT= 8
> V 1NPT= 781 R0=0.00005000RMT= 2.1100 Z: 23.0
>
> ATOM -38: X=0.87523035 Y=0.12521850 Z=0.25000000
> MULT= 1ISPLIT= 8
> V 2NPT= 781 R0=0.00005000RMT= 2.1100 Z: 23.0
>
> ATOM -39: X=0.37476923 Y=0.62476209 Z=0.25000000
> MULT= 1ISPLIT= 8
> V 3NPT= 781 R0=0.00005000RMT= 2.1100 Z: 23.0
>
> ATOM -40: X=0.87523074 Y=0.62476208 Z=0.25000000
> MULT= 1ISPLIT= 8
> V 4NPT= 781 R0=0.00005000RMT= 2.1100 Z: 23.0
>
> ATOM -41: X=0.12499990 Y=0.37499402 Z=0.25000000
> MULT= 1ISPLIT= 8
> V 5NPT= 781 R0=0.00005000RMT= 2.1100 Z: 23.0
>
> ATOM -42: X=0.62500011 Y=0.37501147 Z=0.25000000
> MULT= 1ISPLIT= 8
> V 6NPT= 781 R0=0.00005000RMT= 2.1100 Z: 23.0*
>
> *ATOM -43: X=0.12499992 Y=0.87498068 Z=0.25000000
> MULT= 1ISPLIT= 8
> V 7NPT= 781 R0=0.00005000RMT= 2.1100 Z: 23.0
>
> ATOM -44: X=0.62500010 Y=0.87499940 Z=0.25000000
> MULT= 1ISPLIT= 8
> V 8NPT= 781 R0=0.00005000RMT= 2.1100 Z: 23.0
> *
> ATOM -45: X=0.37520312 Y=0.37500279 Z=0.25000000
> MULT= 1ISPLIT= 8
> Al5NPT= 781 R0=0.00010000RMT= 1.7900 Z: 13.0
>
> ATOM -46: X=0.87479686 Y=0.37500288 Z=0.25000000
> MULT= 1ISPLIT= 8
> Al6NPT= 781 R0=0.00010000RMT= 1.7900 Z: 13.0
>
> ATOM -47: X=0.37527651 Y=0.87499409 Z=0.25000000
> MULT= 1ISPLIT= 8
> Al7NPT= 781 R0=0.00010000RMT= 1.7900 Z: 13.0
>
> ATOM -48: X=0.87472352 Y=0.87499409 Z=0.25000000
> MULT= 1ISPLIT= 8
> Al8NPT= 781 R0=0.00010000RMT= 1.7900 Z: 13.0
>
> *ATOM -49: X=0.12499992 Y=0.12499121 Z=0.75000000
> MULT= 1ISPLIT= 8
> V 9NPT= 781 R0=0.00005000RMT= 2.1100 Z: 23.0
>
> ATOM -50: X=0.62500010 Y=0.12517376 Z=0.75000000
> MULT= 1ISPLIT= 8
> V 10NPT= 781 R0=0.00005000RMT= 2.1100 Z: 23.0
>
> ATOM -51: X=0.12499990 Y=0.62497468 Z=0.75000000
> MULT= 1ISPLIT= 8
> V 11NPT= 781 R0=0.00005000RMT= 2.1100 Z: 23.0
>
> ATOM -52: X=0.62500013 Y=0.62481214 Z=0.75000000
> MULT= 1ISPLIT= 8
> V 12NPT= 781 R0=0.00005000RMT= 2.1100 Z: 23.0*
>
> ATOM -53: X=0.37522532 Y=0.12476161 Z=0.75000000
> MULT= 1ISPLIT= 8
> Al9NPT= 781 R0=0.00010000RMT= 1.7900 Z: 13.0
>
> ATOM -54: X=0.87477467 Y=0.12476156 Z=0.75000000
> MULT= 1ISPLIT= 8
> Al10NPT= 781 R0=0.00010000RMT= 1.7900 Z: 13.0
>
> ATOM -55: X=0.37522520 Y=0.62522558 Z=0.75000000
> MULT= 1ISPLIT= 8
> Al11NPT= 781 R0=0.00010000RMT= 1.7900 Z: 13.0
>
> ATOM -56: X=0.87477481 Y=0.62522556 Z=0.75000000
> MULT= 1ISPLIT= 8
> Al12NPT= 781 R0=0.00010000RMT= 1.7900 Z: 13.0
>
> ATOM -57: X=0.12499999 Y=0.37496592 Z=0.75000000
> MULT= 1ISPLIT= 8
> Al13NPT= 781 R0=0.00010000RMT= 1.7900 Z: 13.0
>
> ATOM -58: X=0.62500003 Y=0.37500792 Z=0.75000000
> MULT= 1ISPLIT= 8
> Al14NPT= 781 R0=0.00010000RMT= 1.7900 Z: 13.0
>
> ATOM -59: X=0.12499997 Y=0.87495763 Z=0.75000000
> MULT= 1ISPLIT= 8
> Al15NPT= 781 R0=0.00010000RMT= 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= 1ISPLIT= 8
> Si1NPT= 781 R0=0.00010000RMT= 1.7700 Z: 14.0
>
> *ATOM -61: X=0.37497021 Y=0.37500257 Z=0.75000000
> MULT= 1ISPLIT= 8
> V 13NPT= 781 R0=0.00005000RMT= 2.1100 Z: 23.0
>
> ATOM -62: X=0.87502981 Y=0.37500256 Z=0.75000000
> MULT= 1ISPLIT= 8
> V 14NPT= 781 R0=0.00005000RMT= 2.1100 Z: 23.0
>
> ATOM -63: X=0.37482165 Y=0.87498980 Z=0.75000000
> MULT= 1ISPLIT= 8
> V 15NPT= 781 R0=0.00005000RMT= 2.1100 Z: 23.0
>
> ATOM -64: X=0.87517833 Y=0.87498976 Z=0.75000000
> MULT= 1ISPLIT= 8
> V 16NPT= 781 R0=0.00005000RMT= 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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--
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at WWW:
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