Re^4:Can I calculate Ni(OH)2?(in Japanese)

Posted on : October 24, 2002 (Thu) 19:21:45

by akai

名倉様
すみません。ewidth=1.7が不適当でした。



>赤井先生、小谷先生
>
>早速のご対応ありがとうございます。
>下記のinput fileで計算しようとしたのですが、
>err in laguer・・・no convergenceというエラーがでて
>計算が止まってしまいました。
>素人質問で申し訳ありませんが、アドバイスを頂けたら幸いです。
>

以下のinputを試してください。最初からk点を増やすと時間がかかりますので、少ないk点でまず計算をすすめてからk点を増やしています。この計算ではdown spin bandがわずかに金属的になっています。しかし、0.0003を0.0001にして計算すると、半導体的になります。このときはフェルミエネルギー直上に局在した状態が現れます。なかなか微妙で難しい系です。
赤井久純


c--- NiOH2 ---
go data/NiOH2
hcp 5.92 1.479 1.0 90 90 120
0.0003 2.0 nrl vwn mag init
update 3 20 0.020
3
Ni 1 0 0 2 28 100
O 1 0 0 2 8 100
H 1 0 0 2 1 100
5
0 0 0 Ni
0.333333333333333a 0.666666666666667b 0.24c O
0.666666666666667a 0.333333333333333b 0.76c O
0.333333333333333a 0.666666666666667b 0.47c H
0.666666666666667a 0.333333333333333b 0.53c H
c--- NiOH2 ---
go data/NiOH2
hcp 5.92 1.479 1.0 90 90 120
0.0003 2.0 nrl vwn mag 2nd
update 3 20 0.020
3
Ni 1 0 0 2 28 100
O 1 0 0 2 8 100
H 1 0 0 2 1 100
5
0 0 0 Ni
0.333333333333333a 0.666666666666667b 0.24c O
0.666666666666667a 0.333333333333333b 0.76c O
0.333333333333333a 0.666666666666667b 0.47c H
0.666666666666667a 0.333333333333333b 0.53c H
c--- NiOH2 ---
go data/NiOH2
hcp 5.92 1.479 1.0 90 90 120
0.0003 2.0 nrl vwn mag 2nd
update 5 40 0.020
3
Ni 1 0 0 2 28 100
O 1 0 0 2 8 100
H 1 0 0 2 1 100
5
0 0 0 Ni
0.333333333333333a 0.666666666666667b 0.24c O
0.666666666666667a 0.333333333333333b 0.76c O
0.333333333333333a 0.666666666666667b 0.47c H
0.666666666666667a 0.333333333333333b 0.53c H

2番目以降の出力を以下に添付いたします。

C:akaicpa2002>specx
meshr mse ng mxl
400 35 15 3



data read in
go=go file=data/NiOH2
brvtyp=hcp a= 5.92000 c/a=1.47900 b/a=1.00000
alpha= 90.0 beta= 90.0 gamma=120.0
edelt= 0.0003 ewidth= 2.000 reltyp=nrl sdftyp=vwn magtyp=mag
record=2nd outtyp=update bzqlty=3 maxitr= 20 pmix=0.02000
ntyp= 3 natm= 5 ncmpx= 3


complex energy mesh
1( -2.0000, 0.0000) 2( -1.9999, 0.0024) 3( -1.9996, 0.0058)
4( -1.9986, 0.0107) 5( -1.9962, 0.0175) 6( -1.9908, 0.0270)
7( -1.9796, 0.0402) 8( -1.9574, 0.0577) 9( -1.9155, 0.0805)
10( -1.8412, 0.1082) 11( -1.7190, 0.1390) 12( -1.5368, 0.1687)
13( -1.2947, 0.1911) 14( -1.0138, 0.2000) 15( -0.7318, 0.1927)
16( -0.4868, 0.1716) 17( -0.3004, 0.1429) 18( -0.1741, 0.1128)
19( -0.0960, 0.0855) 20( -0.0509, 0.0630) 21( -0.0263, 0.0456)
22( -0.0133, 0.0325) 23( -0.0066, 0.0230) 24( -0.0033, 0.0162)
25( -0.0016, 0.0113) 26( -0.0008, 0.0079) 27( -0.0004, 0.0055)
28( -0.0002, 0.0038) 29( -0.0001, 0.0027) 30( 0.0000, 0.0019)
31( 0.0000, 0.0013) 32( 0.0000, 0.0009) 33( 0.0000, 0.0006)
34( 0.0000, 0.0004) 35( 0.0000, 0.0003)

file to be accessed=data/NiOH2

lattice constant
bravais=hcp a= 5.92000 c/a=1.4790 b/a=1.0000
alpha= 90.00 beta= 90.00 gamma= 120.00

type of site
type=Ni rmt=0.45130 field= 0.000 lmxtyp= 2
component= 1 anclr= 28. conc= 1.0000
type=O rmt=0.22644 field= 0.000 lmxtyp= 2
component= 1 anclr= 8. conc= 1.0000
type=H rmt=0.11373 field= 0.000 lmxtyp= 2
component= 1 anclr= 1. conc= 1.0000

atoms in the unit cell
position= 0.00000000 0.00000000 0.00000000 type=Ni
position= 0.50000000 0.28867513 0.35496000 type=O
position= 0.50000000 -0.28867513 1.12404000 type=O
position= 0.50000000 0.28867513 0.69513000 type=H
position= 0.50000000 -0.28867513 0.78387000 type=H

***msg in spmain...new ew, ez generated
ew= -0.50590 ez= 1.20008

preta= 0.25975 eta= 0.25975
isymop= 1 0 1 0 1 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0

last= 243 np= 32 nt= 135 nrpt= 155 nk= 34 nd= 17

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

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

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

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

***** self-consistent iteration starts *****
NiO_2H_2
itr= 1 neu= 0.0735 moment= 1.9883 te= -3310.9223904 err= -0.120
itr= 2 neu= 0.1036 moment= 1.9880 te= -3310.9280779 err= -0.161
itr= 3 neu= 0.1326 moment= 1.9897 te= -3310.9338177 err= -0.143
itr= 4 neu= 0.2643 moment= 1.9871 te= -3310.9433058 err= -0.411
itr= 5 neu= 0.2648 moment= 1.9871 te= -3310.9473242 err= -0.477
itr= 6 neu= 0.2143 moment= 1.9861 te= -3310.9490118 err= -0.475
itr= 7 neu= 0.1019 moment= 1.9879 te= -3310.9483661 err= -0.285
itr= 8 neu= 0.0662 moment= 1.9883 te= -3310.9485962 err= -0.269
itr= 9 neu= 0.0591 moment= 1.9882 te= -3310.9503213 err= -0.412
itr= 10 neu= 0.0722 moment= 1.9882 te= -3310.9510108 err= -0.519
itr= 11 neu= 0.0783 moment= 1.9867 te= -3310.9517387 err= -0.801
itr= 12 neu= 0.0542 moment= 1.9867 te= -3310.9520552 err= -0.893
itr= 13 neu= 0.0284 moment= 1.9875 te= -3310.9523998 err= -0.863
itr= 14 neu= 0.0232 moment= 1.9830 te= -3310.9526974 err= -0.988
itr= 15 neu= 0.0195 moment= 1.9805 te= -3310.9531851 err= -0.962
itr= 16 neu= -0.0091 moment= 1.9892 te= -3310.9540470 err= -0.782
itr= 17 neu= -0.0100 moment= 1.9906 te= -3310.9543997 err= -0.840
itr= 18 neu= -0.0078 moment= 1.9864 te= -3310.9542899 err= -1.065
itr= 19 neu= 0.0160 moment= 1.9835 te= -3310.9540818 err= -1.445
itr= 20 neu= 0.0177 moment= 1.9815 te= -3310.9540358 err= -1.514
*** no convergence
interval= 20 cpu time= 139.91 sec
sdftyp=vwn reltyp=nrl dmpc=0.020
NiO_2H_2
itr= 20 neu 0.0177 chr,spn 24.0000 1.9815 intc,ints 5.1146 0.0460
rms err= -1.514 -2.394 -3.138 -1.519 -2.501 -3.098

ef= 0.4274267 0.4243796 def= 0.2460694 2.0350948
total energy= -3310.9540358







*** type-Ni Ni (z= 28.0) ***
core charge in the muffin-tin sphere =17.9983211
valence charge in the cell (spin up ) = 0.23157(s) 0.30525(p) 5.05700(d)
valence charge in the cell (spin down) = 0.23203(s) 0.30436(p) 3.55334(d)
total charge= 27.68187 valence charge (up/down)= 5.59382 4.08973
spin moment= 1.50409 orbital moment= 0.00000

core level (spin up )
-594.6907012 Ry(1s) -69.5906832 Ry(2s) -60.6960561 Ry(2p)
-6.9285727 Ry(3s) -4.2195437 Ry(3p)
core level (spin down)
-594.6927593 Ry(1s) -69.5195345 Ry(2s) -60.6427368 Ry(2p)
-6.8014475 Ry(3s) -4.0960358 Ry(3p)

hyperfine field of Ni
-152.036 KG (core= -156.559 KG valence= 4.523 KG )
core contribution
-19.449 KG(1s) -396.971 KG(2s) 259.861 KG(3s)

charge density at the nucleus
14825.6203 (core= 14821.8591 valence= 3.7612 )
core contribution
13397.1068(1s) 1243.3067(2s) 181.4457(3s)



*** type-O O (z= 8.0) ***
core charge in the muffin-tin sphere = 1.9999972
valence charge in the cell (spin up ) = 0.67195(s) 1.66172(p) 0.00210(d)
valence charge in the cell (spin down) = 0.65417(s) 1.46540(p) 0.00184(d)
total charge= 6.45716 valence charge (up/down)= 2.33577 2.12140
spin moment= 0.21437 orbital moment= 0.00000

core level (spin up )
-36.3981480 Ry(1s) -0.8724508 Ry(2s)*
core level (spin down)
-36.3835365 Ry(1s) -0.8470724 Ry(2s)*

hyperfine field of O
117.951 KG (core= -35.683 KG valence= 153.634 KG )
core contribution
-35.683 KG(1s)

charge density at the nucleus
307.1288 (core= 291.9521 valence= 15.1767 )
core contribution
291.9521(1s)



*** type-H H (z= 1.0) ***
core charge in the muffin-tin sphere = 0.0000000
valence charge in the cell (spin up ) = 0.06927(s) 0.00336(p) 0.00031(d)
valence charge in the cell (spin down) = 0.06824(s) 0.00313(p) 0.00029(d)
total charge= 0.14460 valence charge (up/down)= 0.07294 0.07166
spin moment= 0.00128 orbital moment= 0.00000


hyperfine field of H
1.074 KG

charge density at the nucleus
0.2790





sbtime report
routine 1 2 3 4
count 1360 1360 1360 40
cpu(sec) 71.03 63.78 1.89 0.14

meshr mse ng mxl
400 35 15 3



data read in
go=go file=data/NiOH2
brvtyp=hcp a= 5.92000 c/a=1.47900 b/a=1.00000
alpha= 90.0 beta= 90.0 gamma=120.0
edelt= 0.0003 ewidth= 2.000 reltyp=nrl sdftyp=vwn magtyp=mag
record=2nd outtyp=update bzqlty=5 maxitr= 40 pmix=0.02000
ntyp= 3 natm= 5 ncmpx= 3


complex energy mesh
1( -2.0000, 0.0000) 2( -1.9999, 0.0024) 3( -1.9996, 0.0058)
4( -1.9986, 0.0107) 5( -1.9962, 0.0175) 6( -1.9908, 0.0270)
7( -1.9796, 0.0402) 8( -1.9574, 0.0577) 9( -1.9155, 0.0805)
10( -1.8412, 0.1082) 11( -1.7190, 0.1390) 12( -1.5368, 0.1687)
13( -1.2947, 0.1911) 14( -1.0138, 0.2000) 15( -0.7318, 0.1927)
16( -0.4868, 0.1716) 17( -0.3004, 0.1429) 18( -0.1741, 0.1128)
19( -0.0960, 0.0855) 20( -0.0509, 0.0630) 21( -0.0263, 0.0456)
22( -0.0133, 0.0325) 23( -0.0066, 0.0230) 24( -0.0033, 0.0162)
25( -0.0016, 0.0113) 26( -0.0008, 0.0079) 27( -0.0004, 0.0055)
28( -0.0002, 0.0038) 29( -0.0001, 0.0027) 30( 0.0000, 0.0019)
31( 0.0000, 0.0013) 32( 0.0000, 0.0009) 33( 0.0000, 0.0006)
34( 0.0000, 0.0004) 35( 0.0000, 0.0003)

file to be accessed=data/NiOH2

lattice constant
bravais=hcp a= 5.92000 c/a=1.4790 b/a=1.0000
alpha= 90.00 beta= 90.00 gamma= 120.00

type of site
type=Ni rmt=0.45130 field= 0.000 lmxtyp= 2
component= 1 anclr= 28. conc= 1.0000
type=O rmt=0.22644 field= 0.000 lmxtyp= 2
component= 1 anclr= 8. conc= 1.0000
type=H rmt=0.11373 field= 0.000 lmxtyp= 2
component= 1 anclr= 1. conc= 1.0000

atoms in the unit cell
position= 0.00000000 0.00000000 0.00000000 type=Ni
position= 0.50000000 0.28867513 0.35496000 type=O
position= 0.50000000 -0.28867513 1.12404000 type=O
position= 0.50000000 0.28867513 0.69513000 type=H
position= 0.50000000 -0.28867513 0.78387000 type=H

ew= -0.50590 ez= 1.20008

preta= 0.25975 eta= 0.25975
isymop= 1 0 1 0 1 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0

last= 243 np= 34 nt= 135 nrpt= 155 nk= 116 nd= 17

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

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

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

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

***** self-consistent iteration starts *****
NiO_2H_2
itr= 1 neu= 0.0036 moment= 1.9848 te= -3310.9541487 err= -1.518
itr= 2 neu= 0.0023 moment= 1.9852 te= -3310.9542222 err= -1.476
itr= 3 neu= -0.0004 moment= 1.9854 te= -3310.9542810 err= -1.449
itr= 4 neu= -0.0013 moment= 1.9855 te= -3310.9543138 err= -1.432
itr= 5 neu= -0.0012 moment= 1.9855 te= -3310.9543206 err= -1.452
itr= 6 neu= -0.0006 moment= 1.9854 te= -3310.9543126 err= -1.514
itr= 7 neu= 0.0005 moment= 1.9854 te= -3310.9543032 err= -1.592
itr= 8 neu= 0.0016 moment= 1.9854 te= -3310.9542992 err= -1.678
itr= 9 neu= 0.0020 moment= 1.9853 te= -3310.9543042 err= -1.781
itr= 10 neu= 0.0020 moment= 1.9853 te= -3310.9543190 err= -1.864
itr= 11 neu= 0.0016 moment= 1.9853 te= -3310.9543396 err= -1.923
itr= 12 neu= 0.0011 moment= 1.9853 te= -3310.9543605 err= -1.982
itr= 13 neu= 0.0007 moment= 1.9853 te= -3310.9543784 err= -2.048
itr= 14 neu= 0.0003 moment= 1.9853 te= -3310.9543922 err= -2.115
itr= 15 neu= 0.0001 moment= 1.9853 te= -3310.9544021 err= -2.180
itr= 16 neu= 0.0001 moment= 1.9853 te= -3310.9544087 err= -2.242
itr= 17 neu= 0.0000 moment= 1.9853 te= -3310.9544129 err= -2.301
itr= 18 neu= 0.0000 moment= 1.9853 te= -3310.9544154 err= -2.355
itr= 19 neu= 0.0001 moment= 1.9853 te= -3310.9544169 err= -2.406
itr= 20 neu= 0.0001 moment= 1.9853 te= -3310.9544180 err= -2.455
itr= 21 neu= 0.0001 moment= 1.9853 te= -3310.9544187 err= -2.504
itr= 22 neu= 0.0001 moment= 1.9853 te= -3310.9544194 err= -2.554
itr= 23 neu= 0.0001 moment= 1.9853 te= -3310.9544201 err= -2.604
itr= 24 neu= 0.0000 moment= 1.9853 te= -3310.9544207 err= -2.655
itr= 25 neu= 0.0000 moment= 1.9853 te= -3310.9544212 err= -2.705
itr= 26 neu= 0.0000 moment= 1.9853 te= -3310.9544217 err= -2.755
itr= 27 neu= 0.0000 moment= 1.9853 te= -3310.9544220 err= -2.804
itr= 28 neu= 0.0000 moment= 1.9853 te= -3310.9544223 err= -2.854
itr= 29 neu= 0.0000 moment= 1.9853 te= -3310.9544224 err= -2.903
itr= 30 neu= 0.0000 moment= 1.9853 te= -3310.9544225 err= -2.952
itr= 31 neu= 0.0000 moment= 1.9853 te= -3310.9544224 err= -3.002
itr= 32 neu= 0.0000 moment= 1.9853 te= -3310.9544223 err= -3.052
itr= 33 neu= 0.0000 moment= 1.9853 te= -3310.9544221 err= -3.101
itr= 34 neu= 0.0000 moment= 1.9853 te= -3310.9544219 err= -3.152
itr= 35 neu= 0.0000 moment= 1.9853 te= -3310.9544216 err= -3.202
itr= 36 neu= 0.0000 moment= 1.9853 te= -3310.9544214 err= -3.253
itr= 37 neu= 0.0000 moment= 1.9853 te= -3310.9544212 err= -3.303
itr= 38 neu= 0.0000 moment= 1.9853 te= -3310.9544209 err= -3.354
itr= 39 neu= 0.0000 moment= 1.9853 te= -3310.9544208 err= -3.404
itr= 40 neu= 0.0000 moment= 1.9853 te= -3310.9544206 err= -3.455
*** no convergence
interval= 40 cpu time= 1009.23 sec
sdftyp=vwn reltyp=nrl dmpc=0.020
NiO_2H_2
itr= 40 neu 0.0000 chr,spn 24.0000 1.9853 intc,ints 5.1151 0.0462
rms err= -3.455 -4.930 -4.965 -3.455 -4.930 -4.966

ef= 0.4255128 0.4229121 def= 0.2407293 5.2895183
total energy= -3310.9544206







*** type-Ni Ni (z= 28.0) ***
core charge in the muffin-tin sphere =17.9983185
valence charge in the cell (spin up ) = 0.23189(s) 0.30533(p) 5.05639(d)
valence charge in the cell (spin down) = 0.23233(s) 0.30454(p) 3.55013(d)
total charge= 27.67893 valence charge (up/down)= 5.59362 4.08699
spin moment= 1.50663 orbital moment= 0.00000

core level (spin up )
-594.6903529 Ry(1s) -69.5897953 Ry(2s) -60.6952095 Ry(2p)
-6.9290918 Ry(3s) -4.2202193 Ry(3p)
core level (spin down)
-594.6919630 Ry(1s) -69.5182152 Ry(2s) -60.6414553 Ry(2p)
-6.8014893 Ry(3s) -4.0962333 Ry(3p)

hyperfine field of Ni
-152.040 KG (core= -156.780 KG valence= 4.740 KG )
core contribution
-19.437 KG(1s) -396.906 KG(2s) 259.563 KG(3s)

charge density at the nucleus
14825.6041 (core= 14821.8316 valence= 3.7725 )
core contribution
13397.1138(1s) 1243.3086(2s) 181.4093(3s)



*** type-O O (z= 8.0) ***
core charge in the muffin-tin sphere = 1.9999972
valence charge in the cell (spin up ) = 0.67212(s) 1.66265(p) 0.00209(d)
valence charge in the cell (spin down) = 0.65414(s) 1.46595(p) 0.00183(d)
total charge= 6.45878 valence charge (up/down)= 2.33686 2.12193
spin moment= 0.21493 orbital moment= 0.00000

core level (spin up )
-36.4013923 Ry(1s) -0.8737577 Ry(2s)*
core level (spin down)
-36.3861738 Ry(1s) -0.8477944 Ry(2s)*

hyperfine field of O
119.388 KG (core= -36.011 KG valence= 155.399 KG )
core contribution
-36.011 KG(1s)

charge density at the nucleus
307.1448 (core= 291.9646 valence= 15.1802 )
core contribution
291.9646(1s)



*** type-H H (z= 1.0) ***
core charge in the muffin-tin sphere = 0.0000000
valence charge in the cell (spin up ) = 0.06907(s) 0.00336(p) 0.00031(d)
valence charge in the cell (spin down) = 0.06804(s) 0.00313(p) 0.00029(d)
total charge= 0.14420 valence charge (up/down)= 0.07274 0.07146
spin moment= 0.00128 orbital moment= 0.00000


hyperfine field of H
1.075 KG

charge density at the nucleus
0.2781





sbtime report
routine 1 2 3 4
count 9280 9280 9280 80
cpu(sec) 511.33 436.58 13.81 0.42

cpu used 1277.22 sec



C:akaicpa2002>