[Wien] problem with afminput
Antoine Villesuzanne
ville at icmcb-bordeaux.cnrs.fr
Mon Oct 25 15:47:57 CEST 2004
Dear Stefaan,
I have exactly the same problem with AFM initialization, whenever sgroup
changes the unit cell axis (as in your case, from abc to cab) and/or shifts
the origin (your case too, if I am right), when applied to the AFM unit
cell.
I have no problem with afminput otherwise.
so the problem may arise from that, in this case, afminput cannot relate
properly case.struct and case.struct_supergroup.
I suspect that what we have to do is built case.clmcopy by hand... or use
runsp (but then the calculation is rather long and the scf may be less
stable)
I am eager to have other comments about this problem.
Antoine Villesuzanne
----- Original Message -----
From: "Stefaan Cottenier" <Stefaan.Cottenier at fys.kuleuven.ac.be>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Monday, October 25, 2004 1:47 PM
Subject: [Wien] problem with afminput
> Dear all,
>
> I meet a problem while initializing an AFM calculation. Following the
> instructions in the UG, I make a supercell that can accomodate the AF
> order,
> make a suitable case.inst (all AF moments properly flipped, all other
> moments zero) and supply a case.struct_supergroup file. During init_lapw,
> there is an error in afminput :
>
> case.struct_supergroup present
> The super and subgroups are TRANSLATIONENGLEICH
> Found a symmetry operation:
> 0 -1 0 0.00000
> 1 0 0 0.00000
> 0 0 1 0.00000
> FORTRAN STOP rrot not found
>
> At the bottom of case.outputafminput, it can be seen that an error occurs
> already when dealing with the first atom :
>
> FILE OPENED SUCCESSFULLY: AF130.outputafminput
> FILE OPENED SUCCESSFULLY: AF130.inclmcopy_st
> FILE OPENED SUCCESSFULLY: AF130.clmup
> FILE OPENED SUCCESSFULLY: AF130.clmdn
> FILE OPENED SUCCESSFULLY: AF130.struct
> FILE OPENED SUCCESSFULLY: AF130.struct_supergr
>
> NUMBER OF ATOMS: 7
>
>
> NUMBER OF LM IN ATOM 1 IN UNIT 16 : 16
> L= 0 M= 0 0.182095409849E+01
> L= 1 M= 0 0.102960241483E-02
> L= 2 M= 0 0.214855422509E-02
> (...
> ... snip ...
> ...)
> L= 5 M= 0 0.218635645851E-02
> L= 5 M= 2 -0.138998222672E-05
> L= 5 M= 4 -0.180644922161E-03
> L= 6 M= 0 0.139423566083E-02
> L= 6 M= 2 0.568569905625E-05
> L= 6 M= 4 -0.203740006496E-03
> L= 6 M= 6 0.339569985033E-05
>
> 0.85250 0.50000 0.50000 0.14750 0.00000 0.00000
> 0.85250 0.50000 0.50000 0.85250 0.00000 0.00000
> 0.85250 0.00000 0.50000 0.14750 0.00000 0.50000
> 0.85250 0.00000 0.50000 0.85250 0.00000 0.50000
> 0.85250 0.00000 0.50000 0.00000 0.00000 0.00000
> 0.85250 0.50000 0.50000 0.00000 0.00000 0.50000
> 0.85250 0.75000 0.50000 0.00000 0.00000 0.75000
> 0.85250 0.25000 0.50000 0.00000 0.00000 0.75000
> 0.85250 0.25000 0.50000 0.00000 0.00000 0.25000
> 0.85250 0.75000 0.50000 0.00000 0.00000 0.25000
> 0.85250 0.50000 0.50000 0.33988 0.00000 0.00000
> 0.85250 0.50000 0.50000 0.66012 0.00000 0.00000
> 0.85250 0.00000 0.50000 0.33988 0.00000 0.50000
> 0.85250 0.00000 0.50000 0.66012 0.00000 0.50000
> equivalent position not found 0.500000000000000 0.147500000000000
> 0.00000000000000D+000 0.852500000000000 0.500000000000000
> 0.00000000000000D+000
>
> As a result, case.inclmcopy is empty.
>
> I can reproduce some of the examples given in
> $WIENROOT/SRC_afminput/afminput_test without error, hence my version of
> the
> code is OK.
>
> The case.struct, case.inst and case.struct_supergroup files are given
> below.
> Can someone point out what I'm doing wrong?
>
> Thanks,
> Stefaan
>
> ---------------------------------------------------
> case.struct
> ---------------------------------------------------
>
> CXY LATTICE,NONEQUIV.ATOMS: 7 65 Cmmm
> MODE OF CALC=RELA unit=ang
> 11.615495 24.365270 11.615495 90.000000 90.000000 90.000000
> ATOM -1: X=0.50000000 Y=0.14750000 Z=0.00000000
> MULT= 2 ISPLIT= 8 0+0io 150pf+0w
> -1: X=0.50000000 Y=0.85250000 Z=0.00000000
> Sr1 NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 38.0
> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000-Fang/vol130/AF130
> 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> ATOM -2: X=0.00000000 Y=0.14750000 Z=0.50000000
> MULT= 2 ISPLIT= 8TIONENGLEICH
> -2: X=0.00000000 Y=0.85250000 Z=0.50000000
> Sr2 NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 38.0
> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT= 8utafminput
> Ru1 NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 44.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000, 0
> 0.0000000 1.0000000 0.0000000, 0
> 0.0000000 0.0000000 1.0000000, 0
> ATOM -4: X=0.50000000 Y=0.00000000 Z=0.50000000d', 0
> MULT= 1 ISPLIT= 8 'formatted', 0
> Ru2 NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 44.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -5: X=0.75000000 Y=0.00000000 Z=0.75000000
> MULT= 4 ISPLIT= 8
> -5: X=0.25000000 Y=0.00000000 Z=0.75000000
> -5: X=0.25000000 Y=0.00000000 Z=0.25000000
> -5: X=0.75000000 Y=0.00000000 Z=0.25000000
> O 1 NPT= 781 R0=0.00010000 RMT= 1.6000 Z: 8.0
> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> ATOM -6: X=0.50000000 Y=0.33988000 Z=0.00000000
> MULT= 2 ISPLIT= 8
> -6: X=0.50000000 Y=0.66012000 Z=0.00000000
> O 2 NPT= 781 R0=0.00010000 RMT= 1.6000 Z: 8.0
> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> ATOM -7: X=0.00000000 Y=0.33988000 Z=0.50000000
> MULT= 2 ISPLIT= 8
> -7: X=0.00000000 Y=0.66012000 Z=0.50000000
> O 3 NPT= 781 R0=0.00010000 RMT= 1.6000 Z: 8.0
> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> 8 NUMBER OF SYMMETRY OPERATIONS
> 1 0 0 0.0000000
> 0 1 0 0.0000000
> 0 0 1 0.0000000
> 1
> -1 0 0 0.0000000
> 0-1 0 0.0000000
> 0 0 1 0.0000000
> 2
> -1 0 0 0.0000000
> 0 1 0 0.0000000
> 0 0-1 0.0000000
> 3
> 1 0 0 0.0000000
> 0-1 0 0.0000000
> 0 0-1 0.0000000
> 4
> -1 0 0 0.0000000
> 0-1 0 0.0000000
> 0 0-1 0.0000000
> 5
> 1 0 0 0.0000000
> 0 1 0 0.0000000
> 0 0-1 0.0000000
> 6
> 1 0 0 0.0000000
> 0-1 0 0.0000000
> 0 0 1 0.0000000
> 7
> -1 0 0 0.0000000
> 0 1 0 0.0000000
> 0 0 1 0.0000000
> 8
>
> -------------------------------------------------
> case.inst
> -------------------------------------------------
> Sr
> Kr 1 5
> 5,-1,1.0 N
> 5,-1,1.0 N
> Sr
> Kr 1 5
> 5,-1,1.0 N
> 5,-1,1.0 N
> Ru
> Kr 3 5
> 4, 2,2.0 N
> 4, 2,2.0 N
> 4,-3,2.0 N
> 4,-3,1.0 N
> 5,-1,1.0 N
> 5,-1,0.0 N
> Ru
> Kr 3 5
> 4, 2,2.0 N
> 4, 2,2.0 N
> 4,-3,1.0 N
> 4,-3,2.0 N
> 5,-1,0.0 N
> 5,-1,1.0 N
> O
> He 3 5
> 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 5
> 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 5
> 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
> ****
> **** END of input (instgen_lapw)
>
> ------------------------------------------------
> case.struct_supergroup
> ------------------------------------------------
>
> B LATTICE,NONEQUIV.ATOMS: 4 139 I4/mmm
> RELA
> 8.213395 8.213395 24.365270 90.000000 90.000000 90.000000
> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.35250000
> MULT= 2 ISPLIT=-2
> -1: X=0.00000000 Y=0.00000000 Z=0.64750000
> Sr1 NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 38.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT=-2
> Ru1 NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 44.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -3: X=0.00000000 Y=0.50000000 Z=0.00000000
> MULT= 2 ISPLIT= 8
> -3: X=0.50000000 Y=0.00000000 Z=0.00000000
> O 1 NPT= 781 R0=0.00010000 RMT= 1.6000 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -4: X=0.00000000 Y=0.00000000 Z=0.16012000
> MULT= 2 ISPLIT=-2
> -4: X=0.00000000 Y=0.00000000 Z=0.83988000
> O 2 NPT= 781 R0=0.00010000 RMT= 1.6000 Z: 8.0
> 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
> 1 0 0 0.0000000
> 0 1 0 0.0000000
> 0 0 1 0.0000000
> 1
> -1 0 0 0.0000000
> 0-1 0 0.0000000
> 0 0 1 0.0000000
> 2
> 0-1 0 0.0000000
> 1 0 0 0.0000000
> 0 0 1 0.0000000
> 3
> 0 1 0 0.0000000
> -1 0 0 0.0000000
> 0 0 1 0.0000000
> 4
> -1 0 0 0.0000000
> 0 1 0 0.0000000
> 0 0-1 0.0000000
> 5
> 1 0 0 0.0000000
> 0-1 0 0.0000000
> 0 0-1 0.0000000
> 6
> 0 1 0 0.0000000
> 1 0 0 0.0000000
> 0 0-1 0.0000000
> 7
> 0-1 0 0.0000000
> -1 0 0 0.0000000
> 0 0-1 0.0000000
> 8
> -1 0 0 0.0000000
> 0-1 0 0.0000000
> 0 0-1 0.0000000
> 9
> 1 0 0 0.0000000
> 0 1 0 0.0000000
> 0 0-1 0.0000000
> 10
> 0 1 0 0.0000000
> -1 0 0 0.0000000
> 0 0-1 0.0000000
> 11
> 0-1 0 0.0000000
> 1 0 0 0.0000000
> 0 0-1 0.0000000
> 12
> 1 0 0 0.0000000
> 0-1 0 0.0000000
> 0 0 1 0.0000000
> 13
> -1 0 0 0.0000000
> 0 1 0 0.0000000
> 0 0 1 0.0000000
> 14
> 0-1 0 0.0000000
> -1 0 0 0.0000000
> 0 0 1 0.0000000
> 15
> 0 1 0 0.0000000
> 1 0 0 0.0000000
> 0 0 1 0.0000000
> 16
>
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