How to do an antiferromagnetic calculation with the option afm (ex: Cr)

* Use the struct file from the repertory: $WIENROOT/SRC_afminput/afminput_test/cr_af

*The following steps seem to work:

username@computername:~/wiendata/Cr$ ls
cr_af.struct
username@computername:~/wiendata/Cr$ init_lapw -s nn
 next is nn
 next is nn
>   nn    (07:16:54)  specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about
  1.d-5, 20)]
2
 DSTMAX:   20.0000000000000    
 iix,iiy,iiz           3           3           3   30.8297700000000    
   30.8297700000000        30.8297700000000    
 NAMED ATOM: Cr1       Z changed to IATNR+999 to determine equivalency
 NAMED ATOM: Cr2       Z changed to IATNR+999 to determine equivalency

    ATOM  1  Cr1        ATOM  2  Cr2      
 RMT(  1)=2.50000 AND RMT(  2)=2.50000
 SUMS TO 5.00000  LT.  NN-DIST= 8.89979

    ATOM  2  Cr2        ATOM  1  Cr1      
 RMT(  2)=2.50000 AND RMT(  1)=2.50000
 SUMS TO 5.00000  LT.  NN-DIST= 8.89979
NN ENDS
0.0u 0.0s 0:05.28 0.0% 0+0k 0+40io 0pf+0w
-----> check in  Cr.outputnn  for overlapping spheres,
       coordination and nearest neighbor distances
-----> continue with sgroup or edit the Cr.struct file (c/e)
c
 next is sgroup
>   sgroup    (07:17:22) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
  Names of point group: m-3m   4/m -3 2/m   Oh
  Names of point group: m-3m   4/m -3 2/m   Oh
Number and name of space group: 221 (P m -3 m)
-----> check in  Cr.outputsgroup  for proper symmetry, compare
       with your struct file and later with  Cr.outputs
       sgroup has also produced a new struct file based on your old one.
       If you see warnings above, consider to use the newly generated
       struct file, which you can view (edit) now.
-----> continue with symmetry (old case.struct) or use/edit Cr.struct_sgroup ? (c/e)
c
 next is symmery
>   symmetry    (07:17:51) 0.0u 0.0s 0:00.02 0.0% 0+0k 1184+64io 5pf+0w
-----> check in  Cr.outputs  the symmetry operations,
       the point symmetries and compare with results from sgroup
       if you find errors (often from rounding errors of positions), apply x patchsymm
-----> continue with lstart or edit the Cr.struct_st file (c/e/x)
c
 next is lstart
 CREATE A NEW Cr.inst FILE with PROPER ATOMS
 Eventually specify switches for instgen_lapw (or press ENTER):
 -up (default)   -dn   -nm (non-magnetic)   -ask
-ask
 2 Atoms found: Cr Cr
generate atomic configuration for atom 1 : Cr
select spinpolarization up, dn or non-magnetic ( u, d, n )
u
generate atomic configuration for atom 2 : Cr
select spinpolarization up, dn or non-magnetic ( u, d, n )
d
>   lstart    (07:19:53)   SELECT XCPOT:
  recommended: PBE    [(13) GGA of Perdew-Burke-Ernzerhof 96]
               LDA    [( 5)]
               WC     [(11)  GGA of Wu-Cohen 2006]
               PBESOL [(19) GGA of Perdew etal. 2008]
13
  SELECT ENERGY to separate core and valence states:
  recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
  ALTERNATIVELY: specify charge localization
  (between 0.97 and 1.0) to select core state
-6

Atomic configuration for atom: Cr1   Z= 24.00
          E-up(Ry)      E-dn(Ry)   Occupancy   q/sphere  core-state
  1S    -432.146372   -432.144711  1.00  1.00    1.0000  T
  2S     -49.019317    -48.995804  1.00  1.00    1.0000  T
  2P*    -41.617939    -41.599926  1.00  1.00    1.0000  T
  2P     -40.982508    -40.964067  2.00  2.00    1.0000  T
  3S      -5.457641     -5.392637  1.00  1.00    0.9992  F
  3P*     -3.410130     -3.344500  1.00  1.00    0.9966  F
  3P      -3.335423     -3.269806  2.00  2.00    0.9963  F
  3D*     -0.242722     -0.170183  2.00  2.00    0.8641  F
  3D      -0.237088     -0.164485  1.00  0.00    0.8602  F
  4S      -0.324494     -0.246090  1.00  0.00    0.2703  F
LSTART ENDS
0.5u 0.0s 0:27.51 2.1% 0+0k 0+912io 0pf+0w
-----> continue with kgen or edit the Cr.inst file and rerun lstart (c/e)
c
-----> in  Cr.in1_st  select   RKmax ( usually 5.0 - 9.0 )
-----> in  Cr.in2_st  select   LM's, GMAX and Fermi-Energy method
>   inputfiles prepared    (07:20:45) 
 inputfiles prepared
 next is kgen
>   kgen    (07:20:45)   NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
1000
 length of reciprocal lattice vectors:   0.611   0.611   0.611  10.000  10.000  10.000
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
1
          35  k-points generated, ndiv=          10          10          10
KGEN ENDS
0.0u 0.0s 0:21.79 0.2% 0+0k 0+240io 0pf+0w
-----> check in  Cr.klist  number of generated K-points
-----> continue with dstart or execute kgen again or exit (c/e/x)
c
 next is dstart
>   dstart  -p    (07:22:53) running dstart in single mode
DSTART ENDS
0.7u 0.0s 0:01.03 78.6% 0+0k 4952+544io 19pf+0w
-----> check in  Cr.outputd  if gmax > gmin, normalization
-----> new Cr.in0 generated
-----> do you want to perform a spinpolarized calculation ? (n/y)
y
>   dstart -up  -p    (07:23:18) running dstart in single mode
DSTART ENDS
0.8u 0.0s 0:00.83 98.7% 0+0k 0+536io 0pf+0w
>   dstart -dn  -p    (07:23:19) running dstart in single mode
DSTART ENDS
0.8u 0.0s 0:00.81 98.7% 0+0k 0+536io 0pf+0w
-----> do you want to perform an antiferromagnetic calculation ? (N/y)
y
I hope you have        flipped the spin of the AF-atom
                       made zero spin for non-magnetic atoms
in Cr.inst
-----> do you want to continue or edit Cr.inst ? (c/e)
c
>   afminput    (07:24:23)  case.struct_supergroup NOT present!!!
 It is strongly recommended that you copy the (nonmagnetic) supergroup
 struct file to case.struct_supergroup (unless they are KLASSENGLEICH)
 Otherwise:
 You must specify a symmetry operation (rotation + translation vector)
 which transforms the spin-up into the spin-dn atom (e.g. for AFM bcc Cr:)!
  1 0 0  0.5
  0 1 0  0.5
  0 0 1  0.5
1 0 0 0.5
0 1 0 0.5
0 0 1 0.5
0.0u 0.0s 1:21.27 0.0% 0+0k 0+48io 0pf+0w
You can now use     runafm_lapw   for scf
BUT  PLEASE  NOTE:  AFMINPUT and CLMCOPY  are NOT WELL TESTED
You must test your results with an unconstraint  runsp_lapw  afterwards
and recheck the rules generated by afminput
  init_lapw finished ok 
username@computername:~/wiendata/Cr$ runafm_lapw
...
in cycle 10    ETEST: .0003708750000000   CTEST: .0087820
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
clmcopy END
 CORE  END
 CORE  END
 MIXER END

>   stop

The results will be like that:

Analysis of parameter:

:ENE :MMT :MMI001 :MMI002

in Cr-afm2.scf (showing last 10 / 1 lines)

--- ENE -----------
in  1 files:
Cr-afm2.scf::ENE  : ********** TOTAL ENERGY IN Ry =        -4203.54187936
--- MMT -----------
in  1 files:
Cr-afm2.scf::MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =    0.00000
--- atom dependend parameter MMI -----------
in  1 files:
Cr-afm2.scf::MMI001: MAGNETIC MOMENT IN SPHERE   1    =    1.13184
in  1 files:
Cr-afm2.scf::MMI002: MAGNETIC MOMENT IN SPHERE   2    =   -1.13184