Re^3:err in laguer...no convergence

Posted on : July 16, 2007 (Mon) 11:08:58

by Akai

I have fot a very smooth convergence using the following input. Please try.


#----------------------- input data ----------------------------#
# go/ngo/dos/dsp/spc file name
go data/Mo100Nb0_mag

#- primitive vector --------------------------------------#
# this aux option is only effective for newest versions of AkaiKKR
aux
-0.500000000000 0.500000000000 0.709478009654
0.500000000000 -0.500000000000 0.709478009654
0.500000000000 0.500000000000 -0.709478009654
10.531253961751

#- edelt ewidth nrl/sra mjw/vbh/vwn mag/nmag/-mag/rvrs/kick ------#
0.0010 2.0000 sra vwn mag

#- init/1st/2nd quit/update 0/1/2/../t/l/m/h/u iteration pmix -#
2nd update 0 40 0.010000

#- number of type -----------------------------------------------#
4
# type components rtin field l_max Z concentration----------#
Fe 1 0 0.00 3 26 100.00
Mo 1 0 0.00 3 42 100.00
Sr 1 0 0.00 3 38 100.00
O 1 0 0.00 2 8 100.00
# number of atoms------------------------------------------------#
10
#- position ---------------------------------------------- type -#
0.000000000000a 0.000000000000b 0.000000000000c Fe
0.500000000000a 0.500000000000b 0.000000000000c Mo
0.750000000000a 0.250000000000b 0.500000000000c Sr
1.250000000000a 0.750000000000b 0.500000000000c Sr
0.235000000000a 0.235000000000b 0.000000000000c O
-0.235000000000a -0.235000000000b -0.000000000000c O
0.248000000000a 0.248000000000b 0.496000000000c O
-0.248000000000a 0.248000000000b 0.000000000000c O
0.248000000000a -0.248000000000b 0.000000000000c O
-0.248000000000a -0.248000000000b -0.496000000000c O



The following is the output:
16-Jul-2007
meshr mse ng mxl
400 35 15 4



data read in
go=go file=data/Mo100Nb0_mag
brvtyp=aux a= 10.53125 c/a=0.00000 b/a=0.00000
alpha= 0.0 beta= 0.0 gamma= 0.0
edelt= 0.0010 ewidth= 2.000 reltyp=sra sdftyp=vwn magtyp=mag
record=init outtyp=update bzqlty=0 maxitr= 40 pmix=0.01000
ntyp= 4 natm=10 ncmpx= 4


complex energy mesh
1( -2.0000, 0.0000) 2( -1.9998, 0.0041) 3( -1.9989, 0.0095)
4( -1.9965, 0.0168) 5( -1.9913, 0.0263) 6( -1.9810, 0.0388)
7( -1.9620, 0.0546) 8( -1.9286, 0.0742) 9( -1.8730, 0.0976)
10( -1.7856, 0.1238) 11( -1.6574, 0.1507) 12( -1.4839, 0.1750)
13( -1.2692, 0.1926) 14( -1.0291, 0.1999) 15( -0.7873, 0.1954)
16( -0.5679, 0.1804) 17( -0.3876, 0.1581) 18( -0.2518, 0.1327)
19( -0.1569, 0.1076) 20( -0.0946, 0.0849) 21( -0.0555, 0.0657)
22( -0.0319, 0.0501) 23( -0.0181, 0.0378) 24( -0.0101, 0.0284)
25( -0.0056, 0.0212) 26( -0.0031, 0.0157) 27( -0.0017, 0.0116)
28( -0.0009, 0.0086) 29( -0.0005, 0.0064) 30( -0.0003, 0.0047)
31( -0.0001, 0.0035) 32( -0.0001, 0.0026) 33( 0.0000, 0.0019)
34( 0.0000, 0.0014) 35( 0.0000, 0.0010)

file to be accessed=data/Mo100Nb0_mag

lattice constant
bravais=aux a= 10.53125 c/a=0.0000 b/a=0.0000
alpha= 0.00 beta= 0.00 gamma= 0.00

primitive translation vectors
a=( -0.50000 0.50000 0.70948)
b=( 0.50000 -0.50000 0.70948)
c=( 0.50000 0.50000 -0.70948)

type of site
type=Fe rmt=0.14565 field= 0.000 lmxtyp= 3
component= 1 anclr= 26. conc= 1.0000
type=Mo rmt=0.16858 field= 0.000 lmxtyp= 3
component= 1 anclr= 42. conc= 1.0000
type=Sr rmt=0.31265 field= 0.000 lmxtyp= 3
component= 1 anclr= 38. conc= 1.0000
type=O rmt=0.18780 field= 0.000 lmxtyp= 2
component= 1 anclr= 8. conc= 1.0000

atoms in the unit cell
position= 0.00000000 0.00000000 0.00000000 type=Fe
position= 0.00000000 0.00000000 0.70947801 type=Mo
position= 0.00000000 0.50000000 0.35473900 type=Sr
position= 0.00000000 0.50000000 1.06421701 type=Sr
position= 0.00000000 0.00000000 0.33345466 type=O
position= 0.00000000 0.00000000 -0.33345466 type=O
position= 0.24800000 0.24800000 0.00000000 type=O
position= 0.24800000 -0.24800000 0.00000000 type=O
position= -0.24800000 0.24800000 0.00000000 type=O
position= -0.24800000 -0.24800000 0.00000000 type=O

***msg in spmain...new ew, ez generated
ew= -0.30001 ez= 1.20300

preta= 0.31629 eta= 0.31629
isymop= 1 0 0 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 1 1 0 0 0 0

last= 964 np= 27 nt= 169 nrpt= 141 nk= 1 nd= 69

itr= 1 rms error = -1.872
itr= 2 rms error = -2.390
itr= 3 rms error = -2.879
itr= 4 rms error = -3.357
itr= 5 rms error = -3.890
itr= 6 rms error = -3.879
itr= 7 rms error = -4.878
itr= 8 rms error = -4.850
itr= 9 rms error = -5.574
itr= 10 rms error = -6.235
interval= 10 cpu time= 0.00 sec

nl cnf energy
-----------------------------------
1s 2.000 -508.5203
2s 2.000 -59.2074
2p 6.000 -51.1806
3s 2.000 -6.8027
3p 6.000 -4.4563
3d 6.000 -0.6696
4s 2.000 -0.4930



itr= 1 rms error = -1.786
itr= 2 rms error = -2.550
itr= 3 rms error = -2.573
itr= 4 rms error = -3.374
itr= 5 rms error = -3.282
itr= 6 rms error = -4.267
itr= 7 rms error = -4.121
itr= 8 rms error = -4.786
itr= 9 rms error = -5.216
itr= 10 rms error = -5.694
itr= 11 rms error = -6.255
interval= 11 cpu time= 0.01 sec

nl cnf energy
-----------------------------------
1s 2.000 -1418.7390
2s 2.000 -197.3073
2p 6.000 -181.8810
3s 2.000 -33.6634
3p 6.000 -27.7299
3d 10.000 -16.8171
4s 2.000 -4.7536
4p 6.000 -3.0543
4d 4.000 -0.5260
5s 2.000 -0.4326



itr= 1 rms error = -1.801
itr= 2 rms error = -2.416
itr= 3 rms error = -2.752
itr= 4 rms error = -3.038
itr= 5 rms error = -3.966
itr= 6 rms error = -3.836
itr= 7 rms error = -4.472
itr= 8 rms error = -4.915
itr= 9 rms error = -5.091
itr= 10 rms error = -6.084
interval= 10 cpu time= 0.00 sec

nl cnf energy
-----------------------------------
1s 2.000 -1145.7834
2s 2.000 -153.0375
2p 6.000 -139.5448
3s 2.000 -23.6018
3p 6.000 -18.6623
3d 10.000 -9.6858
4s 2.000 -2.9721
4p 6.000 -1.7496
5s 2.000 -0.3327



itr= 1 rms error = -2.465
itr= 2 rms error = -2.851
itr= 3 rms error = -3.356
itr= 4 rms error = -3.768
itr= 5 rms error = -4.053
itr= 6 rms error = -4.760
itr= 7 rms error = -5.060
itr= 8 rms error = -5.786
itr= 9 rms error = -6.180
interval= 9 cpu time= 0.00 sec

nl cnf energy
-----------------------------------
1s 2.000 -37.7229
2s 2.000 -1.8858
2p 4.000 -0.8370



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= 42
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 5 1 3 0 0 0 0 0 0 0 0 0 0
down 1 1 3 1 3 5 1 3 0 0 0 0 0 0 0 0 0 0

core configuration for Z= 38
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 5 1 3 0 0 0 0 0 0 0 0 0 0
down 1 1 3 1 3 5 1 3 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 *****
Fe Mo Sr_2 O_6
itr= 1 neu= 9.9512 moment= 0.0015 te= -24208.5909028 err= 1.217
itr= 2 neu= 9.9388 moment= 0.0025 te= -24209.2009583 err= 1.206
itr= 3 neu= 9.8817 moment= 0.0265 te= -24211.5067942 err= 1.183
itr= 4 neu= 0.0571 moment= 0.0003 te= -24226.1850014 err= 0.345
itr= 5 neu= -0.0421 moment= 0.0007 te= -24225.2791251 err= 0.493
itr= 6 neu= -0.0525 moment= 0.0001 te= -24226.7514010 err= 0.349
itr= 7 neu= -0.0269 moment= 0.0002 te= -24227.9299158 err= 0.148
itr= 8 neu= 0.0162 moment= -0.0002 te= -24228.4439472 err= 0.164
itr= 9 neu= 1.7695 moment= -0.2352 te= -24228.7415592 err= 0.194
itr= 10 neu= 1.9330 moment= -0.1127 te= -24227.8757755 err= 0.180
itr= 11 neu= 0.0291 moment= -0.0028 te= -24229.3573681 err= 0.045
itr= 12 neu= -0.0107 moment= -0.0045 te= -24229.4689691 err= 0.054
itr= 13 neu= -0.0171 moment= -0.0046 te= -24229.5234364 err= 0.025
itr= 14 neu= -0.0086 moment= -0.0051 te= -24229.5823496 err= -0.022
itr= 15 neu= 0.0160 moment= -0.0049 te= -24229.6336072 err= -0.080
itr= 16 neu= 0.0716 moment= 0.0013 te= -24229.6619736 err= -0.143
itr= 17 neu= 0.1951 moment= 0.0263 te= -24229.6743946 err= -0.202
itr= 18 neu= 0.3054 moment= 0.0388 te= -24229.6828302 err= -0.247
itr= 19 neu= 0.2217 moment= 0.0166 te= -24229.6895761 err= -0.295
itr= 20 neu= 0.1149 moment= 0.0018 te= -24229.6962245 err= -0.326
itr= 21 neu= 0.0545 moment= 0.0001 te= -24229.7009726 err= -0.352
itr= 22 neu= 0.0198 moment= 0.0005 te= -24229.7042758 err= -0.380
itr= 23 neu= -0.0007 moment= 0.0007 te= -24229.7069662 err= -0.408
itr= 24 neu= -0.0128 moment= 0.0006 te= -24229.7095026 err= -0.435
itr= 25 neu= -0.0193 moment= 0.0005 te= -24229.7118135 err= -0.461
itr= 26 neu= -0.0220 moment= 0.0003 te= -24229.7137736 err= -0.486
itr= 27 neu= -0.0221 moment= 0.0002 te= -24229.7154353 err= -0.509
itr= 28 neu= -0.0206 moment= 0.0000 te= -24229.7169104 err= -0.528
itr= 29 neu= -0.0182 moment= 0.0000 te= -24229.7182370 err= -0.542
itr= 30 neu= -0.0154 moment= -0.0001 te= -24229.7193917 err= -0.554
itr= 31 neu= -0.0124 moment= -0.0001 te= -24229.7203594 err= -0.564
itr= 32 neu= -0.0096 moment= -0.0001 te= -24229.7211584 err= -0.575
itr= 33 neu= -0.0071 moment= -0.0001 te= -24229.7218220 err= -0.589
itr= 34 neu= -0.0051 moment= -0.0001 te= -24229.7223774 err= -0.606
itr= 35 neu= -0.0038 moment= 0.0000 te= -24229.7228443 err= -0.626
itr= 36 neu= -0.0032 moment= 0.0000 te= -24229.7232398 err= -0.649
itr= 37 neu= -0.0032 moment= 0.0000 te= -24229.7235796 err= -0.674
itr= 38 neu= -0.0036 moment= 0.0000 te= -24229.7238747 err= -0.700
itr= 39 neu= -0.0041 moment= 0.0001 te= -24229.7241312 err= -0.726
itr= 40 neu= -0.0046 moment= 0.0001 te= -24229.7243520 err= -0.753
*** no convergence
interval= 40 cpu time= 38.13 sec
sdftyp=vwn reltyp=sra dmpc=0.010
Fe Mo Sr_2 O_6
itr= 40 neu -0.0046 chr,spn 66.0000 0.0001 intc,ints 8.7397 0.0000
rms err= -1.772 -1.646 -0.753 -1.329 -1.772 -1.646
-0.753 -1.329
ef= 0.6206983 0.6206985 def= 4.2247226 4.2161748
total energy= -24229.7243520







*** type-Fe Fe (z= 26.0) ***
core charge in the muffin-tin sphere =17.7087141
valence charge in the cell (spin up ) = 0.02169(s) 0.03950(p) 2.44339(d) 0.00326(f)
valence charge in the cell (spin down) = 0.02169(s) 0.03950(p) 2.44321(d) 0.00326(f)
total charge= 22.72423 valence charge (up/down)= 2.50785 2.50767
spin moment= 0.00018 orbital moment= 0.00000

core level (spin up )
-512.1336881 Ry(1s) -58.9934005 Ry(2s) -50.1761107 Ry(2p)
-5.8623315 Ry(3s) -3.3827129 Ry(3p)
core level (spin down)
-512.1336867 Ry(1s) -58.9933865 Ry(2s) -50.1760995 Ry(2p)
-5.8623045 Ry(3s) -3.3826867 Ry(3p)

hyperfine field of Fe
-0.037 KG (core= -0.036 KG valence= -0.001 KG )
core contribution
-0.003 KG(1s) -0.071 KG(2s) 0.039 KG(3s)

charge density at the nucleus
15008.1647 (core= 15003.7865 valence= 4.1863 )
core contribution
13548.7255(1s) 1269.9920(2s) 185.0689(3s)



*** type-Mo Mo (z= 42.0) ***
core charge in the muffin-tin sphere =35.3881980
valence charge in the cell (spin up ) = 0.02238(s) 0.07091(p) 0.96929(d) 0.01315(f)
valence charge in the cell (spin down) = 0.02238(s) 0.07091(p) 0.96940(d) 0.01315(f)
total charge= 37.53978 valence charge (up/down)= 1.07574 1.07584
spin moment= -0.00011 orbital moment= 0.00000

core level (spin up )
-1454.2675935 Ry(1s) -204.9047740 Ry(2s) -183.2503066 Ry(2p)
-34.3478196 Ry(3s) -27.2534065 Ry(3p) -15.6694425 Ry(3d)
-4.1707344 Ry(4s) -2.2136268 Ry(4p)
core level (spin down)
-1454.2675922 Ry(1s) -204.9047746 Ry(2s) -183.2503067 Ry(2p)
-34.3478194 Ry(3s) -27.2534064 Ry(3p) -15.6694430 Ry(3d)
-4.1707410 Ry(4s) -2.2136336 Ry(4p)

hyperfine field of Mo
0.021 KG (core= 0.030 KG valence= -0.009 KG )
core contribution
0.000 KG(1s) 0.012 KG(2s) -0.002 KG(3s) 0.020 KG(4s)

charge density at the nucleus
90414.0811 (core= 90402.0859 valence= 9.6074 )
core contribution
79789.2611(1s) 8773.0117(2s) 1563.7867(3s) 276.0264(4s)



*** type-Sr Sr (z= 38.0) ***
core charge in the muffin-tin sphere =29.9933272
valence charge in the cell (spin up ) = 0.01844(s) 3.27933(p) 0.05390(d) 0.14025(f)
valence charge in the cell (spin down) = 0.01844(s) 3.27933(p) 0.05390(d) 0.14025(f)
total charge= 36.97717 valence charge (up/down)= 3.49192 3.49192
spin moment= 0.00000 orbital moment= 0.00000

core level (spin up )
-1168.2247111 Ry(1s) -157.0158364 Ry(2s) -139.4863434 Ry(2p)
-23.0753186 Ry(3s) -17.4191226 Ry(3p) -8.0455825 Ry(3d)
-1.6673280 Ry(4s) -0.3679891 Ry(4p)*
core level (spin down)
-1168.2247101 Ry(1s) -157.0158354 Ry(2s) -139.4863424 Ry(2p)
-23.0753176 Ry(3s) -17.4191215 Ry(3p) -8.0455814 Ry(3d)
-1.6673267 Ry(4s) -0.3679879 Ry(4p)*

hyperfine field of Sr
0.000 KG (core= 0.000 KG valence= 0.000 KG )
core contribution
0.000 KG(1s) 0.000 KG(2s) 0.000 KG(3s) 0.000 KG(4s)

charge density at the nucleus
60525.1694 (core= 60522.7060 valence= 1.0859 )
core contribution
53713.3391(1s) 5709.9271(2s) 963.8375(3s) 135.6022(4s)



*** type-O O (z= 8.0) ***
core charge in the muffin-tin sphere = 2.0000000
valence charge in the cell (spin up ) = 0.85012(s) 2.22318(p) 0.01353(d)
valence charge in the cell (spin down) = 0.85012(s) 2.22318(p) 0.01353(d)
total charge= 8.17365 valence charge (up/down)= 3.08683 3.08683
spin moment= 0.00000 orbital moment= 0.00000

core level (spin up )
-36.1432957 Ry(1s) -0.6544042 Ry(2s)*
core level (spin down)
-36.1432921 Ry(1s) -0.6543989 Ry(2s)*

hyperfine field of O
0.005 KG (core= -0.005 KG valence= 0.009 KG )
core contribution
-0.005 KG(1s)

charge density at the nucleus
314.3600 (core= 300.3839 valence= 13.9761 )
core contribution
300.3839(1s)





sbtime report
routine 1 2 3 4
count 80 80 80 80
cpu(sec) 6.82 26.00 0.14 0.81

cpu used 40.99 sec





>>>This error occur when calculating the system of Fe Mo Sr_2 O_6.I get the input file by using XtalEdit with No.139 space group.The latest version of AkaiKKR is used.Here is the input and part of the output files.Thank you for your help!
>>>
>>>#----------------------- input data ----------------------------#
>>># go/ngo/dos/dsp/spc file name
>>> go data/Mo100Nb0_mag
>>>
>>>#- primitive vector --------------------------------------#
>>># this aux option is only effective for newest versions of AkaiKKR
>>> aux
>>> -0.500000000000 0.500000000000 0.709478009654
>>> 0.500000000000 -0.500000000000 0.709478009654
>>> 0.500000000000 0.500000000000 -0.709478009654
>>> 10.531253961751
>>>
>>>#- edelt ewidth nrl/sra mjw/vbh/vwn mag/nmag/-mag/rvrs/kick ------#
>>> 0.0010 1.0000 sra vwn mag
>>>
>>>#- init/1st/2nd quit/update 0/1/2/../t/l/m/h/u iteration pmix -#
>>> init update 0 40 0.02000
>>>
>>>#- number of type -----------------------------------------------#
>>>4
>>># type components rtin field l_max Z concentration----------#
>>> Fe 1 0 0.00 3 26 100.00
>>> Mo 1 0 0.00 3 42 100.00
>>> Sr 1 0 0.00 3 38 100.00
>>> O 1 0 0.00 2 8 100.00
>>># number of atoms------------------------------------------------#
>>> 10
>>>#- position ---------------------------------------------- type -#
>>> 0.000000000000a 0.000000000000b 0.000000000000c Fe
>>> 0.500000000000a 0.500000000000b 0.000000000000c Mo
>>> 0.750000000000a 0.250000000000b 0.500000000000c Sr
>>> 1.250000000000a 0.750000000000b 0.500000000000c Sr
>>> 0.235000000000a 0.235000000000b 0.000000000000c O
>>> -0.235000000000a -0.235000000000b -0.000000000000c O
>>> 0.248000000000a 0.248000000000b 0.496000000000c O
>>> -0.248000000000a 0.248000000000b 0.000000000000c O
>>> 0.248000000000a -0.248000000000b 0.000000000000c O
>>> -0.248000000000a -0.248000000000b -0.496000000000c O
>>>
>>>
>>>
>>>
>>>output:
>>>
>>>
>>> ***** self-consistent iteration starts *****
>>> Fe Mo Sr_2 O_6
>>> ***msg in cstate...corelevel near ebtm found for nclr= 38
>>> ***msg in cstate...corelevel near ebtm found for nclr= 38
>>> itr= 1 neu= 3.9508 moment= 0.0015 te= -24199.0968763 err= 1.327
>>> itr= 2 neu= 9.9069 moment= 0.0109 te= -24211.8490371 err= 1.181
>>> itr= 3 neu= -0.0128 moment= 0.0019 te= -24225.1433037 err= 0.539
>>> itr= 4 neu= -0.1361 moment= -0.0023 te= -24225.4799627 err= 0.533
>>> itr= 5 neu= -0.0511 moment= -0.0001 te= -24228.4468500 err= 0.283
>>> itr= 6 neu= 0.0051 moment= -0.0016 te= -24228.9485671 err= 0.354
>>> itr= 7 neu= 1.9256 moment= -0.0752 te= -24227.5369258 err= 0.344
>>> itr= 8 neu= 0.0033 moment= -0.0025 te= -24229.6370909 err= 0.181
>>> itr= 9 neu= -0.0193 moment= -0.0020 te= -24229.6917229 err= 0.171
>>> itr= 10 neu= 0.0061 moment= -0.0019 te= -24229.7023622 err= 0.118
>>> itr= 11 neu= 1.8898 moment= -0.1684 te= -24229.8447255 err= -0.127
>>> itr= 12 neu= 1.9070 moment= -0.1863 te= -24229.4838936 err= -0.152
>>> itr= 13 neu= -0.0230 moment= -0.0129 te= -24229.8716861 err= -0.165
>>> itr= 14 neu= -0.0619 moment= -0.0103 te= -24229.8816824 err= -0.237
>>> itr= 15 neu= -0.0645 moment= -0.0103 te= -24229.8976220 err= -0.317
>>> itr= 16 neu= -0.0524 moment= -0.0107 te= -24229.8993330 err= -0.386
>>> itr= 17 neu= -0.0377 moment= -0.0093 te= -24229.9014597 err= -0.432
>>> itr= 18 neu= -0.0266 moment= -0.0067 te= -24229.9066314 err= -0.462
>>> ***err in laguer...no convergence
>>
>>
>>hallo try to use more iteration (e.g replace 40 with 400)
>>good kkring
>
>thanks ,but still,it seems not work even if I set the value up to 800.