Error in the calculated \'go\' for the Fe3Ni

Posted on : April 30, 2016 (Sat) 10:23:57

by ARRAHMANI Mohamed

by Mohamed
Dear all
I am a beginner to use the code AkaiKKR .I tried to calculate the \'go\' for the Fe3Ni alloy, for the output file I found the following error
\" self-consistent iteration starts *****
Fe Ni_2
***err in cstate...no convergence for nclr=*** j= 1
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00013 163.44802 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000\"
the output file
30-Apr-2016
meshr mse ng mxl
400 35 15 3



data read in
go=go file=data/nife
brvtyp=fcc a= 3.59000 c/a= 0.00000 b/a= 0.00000
alpha= 0.0 beta= 0.0 gamma= 0.0
edelt= 1.0E-03 ewidth= 1.000 reltyp=nrl sdftyp=mjw magtyp=mag
record=2nd outtyp=update bzqlty=4 maxitr= 50 pmix= 0.02300
ntyp= 2 natm= 3 ncmpx= 2


complex energy mesh
1( -1.0000, 0.0000) 2( -0.9998, 0.0027) 3( -0.9990, 0.0062)
4( -0.9971, 0.0107) 5( -0.9933, 0.0163) 6( -0.9862, 0.0234)
7( -0.9738, 0.0319) 8( -0.9535, 0.0421) 9( -0.9220, 0.0536)
10( -0.8757, 0.0660) 11( -0.8117, 0.0782) 12( -0.7292, 0.0889)
13( -0.6307, 0.0965) 14( -0.5224, 0.0999) 15( -0.4130, 0.0985)
16( -0.3115, 0.0926) 17( -0.2245, 0.0835) 18( -0.1553, 0.0724)
19( -0.1037, 0.0610) 20( -0.0671, 0.0500) 21( -0.0424, 0.0403)
22( -0.0262, 0.0320) 23( -0.0160, 0.0251) 24( -0.0096, 0.0195)
25( -0.0057, 0.0151) 26( -0.0034, 0.0116) 27( -0.0020, 0.0089)
28( -0.0012, 0.0069) 29( -0.0007, 0.0052) 30( -0.0004, 0.0040)
31( -0.0002, 0.0031) 32( -0.0001, 0.0023) 33( -0.0001, 0.0018)
34( -0.0000, 0.0014) 35( -0.0000, 0.0010)

file to be accessed=data/nife
rmt( 1)= 1.00000 rmt( 1)= 1.00000
***wrn in chklat...given rmt\'s conflict; reduced
rmt( 1)= 0.35355 rmt( 2)= 0.35355
***wrn in chklat...given rmt\'s conflict; reduced

lattice constant
bravais=fcc a= 3.59000 c/a= 1.0000 b/a= 1.0000
alpha= 90.00 beta= 90.00 gamma= 90.00

primitive translation vectors
a=( 0.00000 0.50000 0.50000)
b=( 0.50000 0.00000 0.50000)
c=( 0.50000 0.50000 0.00000)

reciprocal lattice vectors
ga=( -1.00000 1.00000 1.00000)
gb=( 1.00000 -1.00000 1.00000)
gc=( 1.00000 1.00000 -1.00000)

type of site
type=Fe rmt= 0.17678 field= 0.000 lmxtyp= 2
component= 1 anclr= 26. conc= 1.0000
type=Ni rmt= 0.17678 field= 0.000 lmxtyp= 2
component= 1 anclr= 28. conc= 1.0000

atoms in the unit cell
position= 0.00000000 0.00000000 0.00000000 type=Fe
position= 0.25000000 0.25000000 0.50000000 type=Ni
position= 0.25000000 0.50000000 0.25000000 type=Ni

ew= 3.01676 ez= 0.70000
***msg in spmain...aref voided

preta= 0.44780 eta= 0.44780

symop E C4*3 C2*3 C4^3*3 C3*4 C3^2*4 C2\'*6
g 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0
u 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0

last= 243 np= 15 nt= 283 nrpt= 313 nk= 150 nd= 7

record 1 will be overlaied by input and
record 2 will be replaced by new output.

core configuration for Z= 26
state 1s 2s 2p 3s 3p 3d 4s 4p 4d 5s 5p 4f 5d 6s 6p 5f 6d 7s
up 1 1 3 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0
down 1 1 3 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0

core configuration for Z= 28
state 1s 2s 2p 3s 3p 3d 4s 4p 4d 5s 5p 4f 5d 6s 6p 5f 6d 7s
up 1 1 3 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0
down 1 1 3 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0

***** self-consistent iteration starts *****
Fe Ni_2
***err in cstate...no convergence for nclr=*** j= 1
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00013 163.44802 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
Here below the input file for NiFe
c--------------------Fe3Ni------------------------------------
go data/nife
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
fcc 3.59 , , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.0 nrl mjw mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 50 0.023
c------------------------------------------------------------
c ntyp
2
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Fe 1 1 0.0 2 26 75
Ni 1 1 0.0 2 28 25

c------------------------------------------------------------
c natm
3
c------------------------------------------------------------
c atmicx atmtyp
0 0 0 Fe
0.5a 0.5b 0c Ni
0.5a 0b 0.5c Ni
0a 0.5b 0.5c
can you help me for solve this problem
thank you so much .

[Re:01] Error in the calculated \\\'go\\\' for the Fe3Ni

Posted on : April 30, 2016 (Sat) 11:10:37

by Administrator

Dear Mohamed,
first of all, your input file seems not that for Fe3Ni, but Ni3Fe. Anyway, if you would like to calculate Fe3NI (or Ni3Fe), use the following input. Note that the lattice constant should be given in the unit of Bohr and use sc instead of fcc because it is not fcc anymore.

c--------------------Fe3Ni------------------------------------
go data/nife
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
sc 6.78, , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.0 nrl mjw mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 50 0.035
c------------------------------------------------------------
c ntyp
2
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Fe 1 1 0.0 2 26 75
Ni 1 1 0.0 2 28 25

c------------------------------------------------------------
c natm
4
c------------------------------------------------------------
c atmicx atmtyp
0 0 0 Ni
0.5a 0.5b 0c Fe
0.5a 0b 0.5c Fe
0a 0.5b 0.5c Fe