* 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
My name is Dr Abderrahmane Reggad. I'm a 54 year old and I am a researcher in materials' sciences. 
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3 Comments
Is symmetry operation while doing AFM remain same for Fcc lattice
ReplyDeleteas per this 2nd method case.struct_supergroup is empty. this is ok or not?
ReplyDeletethis steps in initialization, next step, we continue optimisation ?
ReplyDelete