Calculation results\" go\" ZnO doping at Co

Posted on : May 05, 2016 (Thu) 19:17:19

by MOUNA

Hello dear professor .I repeated the calculation several times with the previous input and I always get the following result with no convergence.
Of course I work with Wurtzite structure of ZnO.
Thank you for reply and give me your views on this.

meshr mse ng mxl
400 35 15 3



data read in
go=go file=data/ZnCoO
brvtyp=hcp a= 6.14150 c/a= 1.60180 b/a= 0.00000
alpha= 0.0 beta= 0.0 gamma= 0.0
edelt= 1.0E-03 ewidth= 1.800 reltyp=sra sdftyp=mjw magtyp=mag
record=2nd outtyp=update bzqlty=5 maxitr= 40 pmix= 0.01000
ntyp= 2 natm= 4 ncmpx= 3


complex energy mesh
1( -1.8000, 0.0000) 2( -1.7998, 0.0038) 3( -1.7989, 0.0089)
4( -1.7966, 0.0157) 5( -1.7916, 0.0245) 6( -1.7819, 0.0359)
7( -1.7640, 0.0504) 8( -1.7330, 0.0681) 9( -1.6818, 0.0892)
10( -1.6023, 0.1126) 11( -1.4869, 0.1365) 12( -1.3317, 0.1579)
13( -1.1409, 0.1734) 14( -0.9280, 0.1799) 15( -0.7135, 0.1761)
16( -0.5182, 0.1630) 17( -0.3567, 0.1435) 18( -0.2340, 0.1211)
19( -0.1474, 0.0987) 20( -0.0898, 0.0784) 21( -0.0533, 0.0610)
22( -0.0310, 0.0468) 23( -0.0177, 0.0356) 24( -0.0100, 0.0268)
25( -0.0056, 0.0201) 26( -0.0031, 0.0150) 27( -0.0017, 0.0112)
28( -0.0010, 0.0083) 29( -0.0005, 0.0062) 30( -0.0003, 0.0046)
31( -0.0002, 0.0034) 32( -0.0001, 0.0025) 33( -0.0000, 0.0019)
34( -0.0000, 0.0014) 35( -0.0000, 0.0010)

file to be accessed=data/ZnCoO
rmt( 1)= 1.00000 rmt( 1)= 1.00000
***wrn in chklat...given rmt\'s conflict; reduced
rmt( 1)= 0.49365 rmt( 2)= 0.49365
***wrn in chklat...given rmt\'s conflict; reduced

lattice constant
bravais=hcp a= 6.14150 c/a= 1.6018 b/a= 1.0000
alpha= 90.00 beta= 90.00 gamma= 120.00

primitive translation vectors
a=( 0.50000 -0.86603 0.00000)
b=( 0.50000 0.86603 0.00000)
c=( 0.00000 0.00000 1.60180)

reciprocal lattice vectors
ga=( 1.00000 -0.57735 0.00000)
gb=( 1.00000 0.57735 -0.00000)
gc=( -0.00000 0.00000 0.62430)

type of site
type=ZnCo rmt= 0.30360 field= 0.000 lmxtyp= 2
component= 1 anclr= 30. conc= 0.9500
component= 2 anclr= 27. conc= 0.0500
type=O rmt= 0.30360 field= 0.000 lmxtyp= 2
component= 1 anclr= 8. conc= 1.0000

atoms in the unit cell
position= 0.00000000 -0.57735027 0.00000000 type=ZnCo
position= 0.00000000 0.57735027 0.80090000 type=ZnCo
position= 0.00000000 -0.57735027 0.61284868 type=O
position= 0.00000000 0.57735027 1.41374868 type=O

ew= -0.39013 ez= 1.10000

preta= 0.25294 eta= 0.25294

symop E C6 C3 C2 C3- C6- C2\'*6
g 1 1 1 1 1 1 0 0 0 0 0 0
u 0 0 0 0 0 0 1 1 1 1 1 1

nfa= 6 nfb= 6 nfc= 3
last= 243 np= 53 nt= 287 nrpt= 297 nk= 76 nd= 9

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

core configuration for Z= 30
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= 27
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= 8
state 1s 2s 2p 3s 3p 3d 4s 4p 4d 5s 5p 4f 5d 6s 6p 5f 6d 7s
up 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
down 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0

***** self-consistent iteration starts *****
ZnCo_2 O_2
itr= 1 neu= 0.0094 moment= 0.3046 te= -7391.57249219 err= -0.689
itr= 2 neu= 0.0102 moment= 0.3042 te= -7391.57241369 err= -0.887
itr= 3 neu= 0.0100 moment= 0.3041 te= -7391.57217772 err= -1.320
itr= 4 neu= 0.0083 moment= 0.3043 te= -7391.57181995 err= -1.913
itr= 5 neu= 0.0056 moment= 0.3045 te= -7391.57143874 err= -1.461
itr= 6 neu= 0.0024 moment= 0.3047 te= -7391.57111942 err= -1.429
itr= 7 neu= -0.0007 moment= 0.3047 te= -7391.57090616 err= -1.523
itr= 8 neu= -0.0031 moment= 0.3048 te= -7391.57080575 err= -1.682
itr= 9 neu= -0.0044 moment= 0.3048 te= -7391.57079850 err= -1.896
itr= 10 neu= -0.0045 moment= 0.3049 te= -7391.57085299 err= -2.112
itr= 11 neu= -0.0036 moment= 0.3049 te= -7391.57093851 err= -1.831
itr= 12 neu= -0.0021 moment= 0.3049 te= -7391.57103060 err= -1.720
itr= 13 neu= -0.0005 moment= 0.3049 te= -7391.57111027 err= -1.818
itr= 14 neu= 0.0008 moment= 0.3048 te= -7391.57116333 err= -2.171
itr= 15 neu= 0.0014 moment= 0.3048 te= -7391.57118338 err= -2.355
itr= 16 neu= 0.0015 moment= 0.3048 te= -7391.57117406 err= -2.130
itr= 17 neu= 0.0011 moment= 0.3048 te= -7391.57114597 err= -2.088
itr= 18 neu= 0.0005 moment= 0.3048 te= -7391.57111183 err= -2.202
itr= 19 neu= -0.0000 moment= 0.3048 te= -7391.57108319 err= -2.470
itr= 20 neu= -0.0005 moment= 0.3048 te= -7391.57106651 err= -2.945
itr= 21 neu= -0.0007 moment= 0.3048 te= -7391.57106321 err= -2.773
itr= 22 neu= -0.0006 moment= 0.3048 te= -7391.57107068 err= -2.538
itr= 23 neu= -0.0005 moment= 0.3048 te= -7391.57108429 err= -2.500
itr= 24 neu= -0.0002 moment= 0.3048 te= -7391.57109911 err= -2.583
itr= 25 neu= -0.0000 moment= 0.3048 te= -7391.57111135 err= -2.795
itr= 26 neu= 0.0001 moment= 0.3048 te= -7391.57111891 err= -3.128
itr= 27 neu= 0.0002 moment= 0.3048 te= -7391.57112143 err= -3.155
itr= 28 neu= 0.0002 moment= 0.3048 te= -7391.57111995 err= -3.048
itr= 29 neu= 0.0001 moment= 0.3048 te= -7391.57111617 err= -3.031
itr= 30 neu= 0.0001 moment= 0.3048 te= -7391.57111188 err= -3.141
itr= 31 neu= -0.0000 moment= 0.3048 te= -7391.57110843 err= -3.224
itr= 32 neu= -0.0001 moment= 0.3048 te= -7391.57110653 err= -3.241
itr= 33 neu= -0.0001 moment= 0.3048 te= -7391.57110632 err= -3.261
itr= 34 neu= -0.0001 moment= 0.3048 te= -7391.57110734 err= -3.284
itr= 35 neu= -0.0001 moment= 0.3048 te= -7391.57110906 err= -3.308
itr= 36 neu= -0.0000 moment= 0.3048 te= -7391.57111091 err= -3.333
itr= 37 neu= -0.0000 moment= 0.3048 te= -7391.57111245 err= -3.358
itr= 38 neu= 0.0000 moment= 0.3048 te= -7391.57111347 err= -3.381
itr= 39 neu= 0.0000 moment= 0.3048 te= -7391.57111395 err= -3.403
itr= 40 neu= 0.0000 moment= 0.3048 te= -7391.57111401 err= -3.424
*** no convergence
interval= 40 cpu time= 1588.94 sec
sdftyp=mjw reltyp=sra dmpc= 0.01000
ZnCo_2 O_2
itr= 40 neu 0.0000 chr,spn 35.7000 0.3048 intc,ints 4.1946 0.0196
rms err= -3.905 -3.777 -3.424 -3.905 -3.791 -3.424

ef= 0.4948448 0.4936151 def= 0.2818920 6.1760249
total energy= -7391.571114007







*** type-ZnCo Zn (z= 30.0) ***
core charge in the muffin-tin sphere =17.9789668
valence charge in the cell (spin up ) = 0.10407(s) 0.08430(p) 4.77869(d)
valence charge in the cell (spin down) = 0.10419(s) 0.08413(p) 4.77665(d)
total charge= 27.91099 valence charge (up/down)= 4.96706 4.96497
spin moment= 0.00210 orbital moment= 0.00000

core level (spin up )
-697.7113966 Ry(1s) -84.0662691 Ry(2s) -72.8350451 Ry(2p)
-8.6172274 Ry(3s) -5.2866083 Ry(3p)
core level (spin down)
-697.7126237 Ry(1s) -84.0673761 Ry(2s) -72.8361796 Ry(2p)
-8.6182587 Ry(3s) -5.2876439 Ry(3p)

hyperfine field of Zn
-2.304 KG (core= -0.283 KG valence= -2.021 KG )
core contribution
-0.067 KG(1s) -0.734 KG(2s) 0.518 KG(3s)

charge density at the nucleus
24940.2348 (core= 24932.1059 valence= 7.7318 )
core contribution
22398.7452(1s) 2205.2763(2s) 328.0844(3s)



*** type-ZnCo Co (z= 27.0) ***
core charge in the muffin-tin sphere =17.9347698
valence charge in the cell (spin up ) = 0.06623(s) 0.06767(p) 4.50729(d)
valence charge in the cell (spin down) = 0.06091(s) 0.05261(p) 2.15184(d)
total charge= 24.84132 valence charge (up/down)= 4.64119 2.26536
spin moment= 2.37584 orbital moment= 0.00000

core level (spin up )
-555.6769764 Ry(1s) -64.8737088 Ry(2s) -55.4768952 Ry(2p)
-6.5702195 Ry(3s) -3.9023494 Ry(3p)
core level (spin down)
-555.6767491 Ry(1s) -64.7697542 Ry(2s) -55.3968257 Ry(2p)
-6.3678970 Ry(3s) -3.7064209 Ry(3p)

hyperfine field of Co
-190.899 KG (core= -273.566 KG valence= 82.667 KG )
core contribution
-27.210 KG(1s) -605.743 KG(2s) 359.387 KG(3s)

charge density at the nucleus
17124.3365 (core= 17119.0720 valence= 5.0313 )
core contribution
15438.6825(1s) 1466.7709(2s) 213.6186(3s)



*** type-O O (z= 8.0) ***
core charge in the muffin-tin sphere = 2.0000000
valence charge in the cell (spin up ) = 0.90325(s) 2.08961(p) 0.01558(d)
valence charge in the cell (spin down) = 0.90365(s) 2.06806(p) 0.01505(d)
total charge= 7.99520 valence charge (up/down)= 3.00845 2.98676
spin moment= 0.02169 orbital moment= 0.00000

core level (spin up )
-36.3565486 Ry(1s) -0.8452526 Ry(2s)*
core level (spin down)
-36.3563709 Ry(1s) -0.8438739 Ry(2s)*

hyperfine field of O
-0.754 KG (core= -3.483 KG valence= 2.729 KG )
core contribution
-3.483 KG(1s)

charge density at the nucleus
315.8510 (core= 300.2978 valence= 15.5532 )
core contribution
300.2978(1s)





sbtime report
routine 1 2 3 4
count 63764 63764 63764 80
cpu(sec) 1410.40 1059.75 68.97 0.43

cpu used 1593.83 sec
elapsed time 874.63 sec ( 2 threads)