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)

[Re:02] Calculation results\\\" go\\\" ZnO doping at Co

Posted on : May 06, 2016 (Fri) 01:19:11

by MOUNA

Dear Sir I Thank You so much for your support and advice the system converges after having repeat the calculation 10 times.
thanks a lot

[Re:01] Calculation results\\\" go\\\" ZnO doping at Co

Posted on : May 05, 2016 (Thu) 21:36:44

by Administrator

Dear Dr. MOUNA,

what you have to do is to repeat the calculation without delating your data file with keywords \"2nd\" and \"update\". Then your calculation will will be continued from where it stopped in the previous run. In this way, for ZnCoO system you can easily attained the full convergence.

Best

KKR administrator