[Re:01] Convergence in CeFe11Ti

Posted on : May 31, 2015 (Sun) 07:42:42

by Hitoshi Gomi

Hello Halil,

As I mentioned before ( ttp://kkr.phys.sci.osaka-u.ac.jp/bbs/view_msg.cgi?id=6606 ), more than 1 is required for bzqlty.

I calculated the DOS of CeFe12 without CPA, and found that the bottom of ewidth is very close to the core state of Ce.
To avoid this, you can decrease (or increase) the ewidth to exclude (or include) the core state.
It is strongly recommended that you always plot the DOS.

Followings are input and output.

c----------------------CeFe11Ti------------------------------
go data/CeFe11TiCPA
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
bct 16.1363 , 0.5597 , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.2 sra mjw mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 1 200 0.015
c------------------------------------------------------------
c ntyp
4
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Ce 1 1.5 0.0 3 58 100
Fe1 2 1 0.0 2 26 76
22 24
Fe2 1 1 0.0 2 26 100
Fe3 1 1 0.0 2 26 100
c------------------------------------------------------------
c natm
13
c------------------------------------------------------------
c atmicx atmtyp
0.00000000 0.00000000 0.00000000 Ce
0.35340000 0.00000000 0.00000000 Fe1
0.00000000 0.35340000 0.00000000 Fe1
0.64660000 0.00000000 0.00000000 Fe1
0.00000000 0.64660000 0.00000000 Fe1
0.27530000 0.50000000 0.00000000 Fe2
0.50000000 0.27530000 0.00000000 Fe2
0.22470000 0.00000000 0.27985000 Fe2
0.00000000 0.22470000 0.27985000 Fe2
0.25000000 0.25000000 0.13992500 Fe3
0.25000000 -0.25000000 0.13992500 Fe3
-0.25000000 0.25000000 0.13992500 Fe3
0.25000000 0.25000000 -0.13992500 Fe3
c------------------------------------------------------------

30-May-2015

OpenMP required stack size: 17221688.
Use the followings command for Linux csh/tcsh:
------------------------------
setenv KMP_STACKSIZE 18M
limit stacksize unlimited
setenv OMP_NUM_THREADS n
------------------------------
Here, n is the number of threads to be used, maybe 8

meshr mse ng mxl
400 35 15 4



data read in
go=go file=data/CeFe11TiCPA
brvtyp=bct a= 16.13630 c/a= 0.55970 b/a= 0.00000
alpha= 0.0 beta= 0.0 gamma= 0.0
edelt= 1.0E-03 ewidth= 1.200 reltyp=sra sdftyp=mjw magtyp=mag
record=2nd outtyp=update bzqlty=1 maxitr=200 pmix= 0.01500
ntyp= 4 natm=13 ncmpx= 5


complex energy mesh
1( -1.2000, 0.0000) 2( -1.1998, 0.0030) 3( -1.1990, 0.0070)
4( -1.1970, 0.0121) 5( -1.1928, 0.0186) 6( -1.1849, 0.0267)
7( -1.1710, 0.0368) 8( -1.1478, 0.0489) 9( -1.1111, 0.0629)
10( -1.0562, 0.0779) 11( -0.9792, 0.0930) 12( -0.8787, 0.1063)
13( -0.7577, 0.1158) 14( -0.6240, 0.1199) 15( -0.4891, 0.1179)
16( -0.3646, 0.1104) 17( -0.2591, 0.0988) 18( -0.1764, 0.0850)
19( -0.1156, 0.0708) 20( -0.0735, 0.0575) 21( -0.0455, 0.0458)
22( -0.0276, 0.0360) 23( -0.0165, 0.0280) 24( -0.0098, 0.0216)
25( -0.0057, 0.0165) 26( -0.0033, 0.0126) 27( -0.0019, 0.0096)
28( -0.0011, 0.0073) 29( -0.0006, 0.0055) 30( -0.0004, 0.0042)
31( -0.0002, 0.0032) 32( -0.0001, 0.0024) 33( -0.0001, 0.0018)
34( -0.0000, 0.0014) 35( -0.0000, 0.0010)

file to be accessed=data/CeFe11TiCPA
created
rmt( 1)= 1.50000 rmt( 1)= 1.50000
***wrn in chklat...given rmt's conflict; reduced
rmt( 1)= 0.27985 rmt( 2)= 0.18657
***wrn in chklat...given rmt's conflict; reduced
rmt( 4)= 0.14136 rmt( 4)= 0.14136
***wrn in chklat...given rmt's conflict; reduced

lattice constant
bravais=bct a= 16.13630 c/a= 0.5597 b/a= 1.0000
alpha= 90.00 beta= 90.00 gamma= 90.00

primitive translation vectors
a=( -0.50000 0.50000 0.27985)
b=( 0.50000 -0.50000 0.27985)
c=( 0.50000 0.50000 -0.27985)

reciprocal lattice vectors
ga=( 0.00000 1.00000 1.78667)
gb=( 1.00000 0.00000 1.78667)
gc=( 1.00000 1.00000 0.00000)

type of site
type=Ce rmt= 0.20989 field= 0.000 lmxtyp= 3
component= 1 anclr= 58. conc= 1.0000
type=Fe1 rmt= 0.13992 field= 0.000 lmxtyp= 2
component= 1 anclr= 26. conc= 0.7600
component= 2 anclr= 22. conc= 0.2400
type=Fe2 rmt= 0.13992 field= 0.000 lmxtyp= 2
component= 1 anclr= 26. conc= 1.0000
type=Fe3 rmt= 0.13992 field= 0.000 lmxtyp= 2
component= 1 anclr= 26. conc= 1.0000

atoms in the unit cell
position= 0.00000000 0.00000000 0.00000000 type=Ce
position= 0.35340000 0.00000000 0.00000000 type=Fe1
position= 0.00000000 0.35340000 0.00000000 type=Fe1
position= 0.64660000 0.00000000 0.00000000 type=Fe1
position= 0.00000000 0.64660000 0.00000000 type=Fe1
position= 0.27530000 0.50000000 0.00000000 type=Fe2
position= 0.50000000 0.27530000 0.00000000 type=Fe2
position= 0.22470000 0.00000000 0.27985000 type=Fe2
position= 0.00000000 0.22470000 0.27985000 type=Fe2
position= 0.25000000 0.25000000 0.13992500 type=Fe3
position= 0.25000000 -0.25000000 0.13992500 type=Fe3
position= -0.25000000 0.25000000 0.13992500 type=Fe3
position= 0.25000000 0.25000000 -0.13992500 type=Fe3

***wrn in spmain...eof detected; data generated
***msg in spmain...new ew, ez generated
ew= 0.09998 ez= 0.80300

preta= 0.43127 eta= 0.43127

symop E C4*3 C2*3 C4^3*3 C3*4 C3^2*4 C2'*6
g 1 0 0 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 1 1 0 0 0 0
u 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= 55 nt= 263 nrpt= 293 nk= 4 nd= 149

itr= 1 rms error = -0.665
itr= 2 rms error = -1.296
itr= 3 rms error = -1.838
itr= 4 rms error = -2.199
itr= 5 rms error = -2.663
itr= 6 rms error = -3.154
itr= 7 rms error = -3.493
itr= 8 rms error = -3.893
itr= 9 rms error = -4.091
itr= 10 rms error = -4.665
itr= 11 rms error = -5.050
itr= 12 rms error = -5.373
itr= 13 rms error = -5.590
itr= 14 rms error = -6.238
interval= 14 cpu time= 0.01 sec

nl cnf energy
-----------------------------------
1s 2.000 -2811.8216
2s 2.000 -436.8548
2p 6.000 -413.3453
3s 2.000 -93.4831
3p 6.000 -83.2921
3d 10.000 -64.2492
4s 2.000 -18.3523
4p 6.000 -14.5605
4d 10.000 -7.9055
5s 2.000 -2.5652
5p 6.000 -1.5659
4f 2.000 -0.3059
6s 2.000 -0.3078



itr= 1 rms error = 0.245
itr= 2 rms error = -0.412
itr= 3 rms error = -0.968
itr= 4 rms error = -1.457
itr= 5 rms error = -2.013
itr= 6 rms error = -1.939
itr= 7 rms error = -2.969
itr= 8 rms error = -2.905
itr= 9 rms error = -3.629
itr= 10 rms error = -4.314
itr= 11 rms error = -4.424
itr= 12 rms error = -4.622
itr= 13 rms error = -5.397
itr= 14 rms error = -5.756
itr= 15 rms error = -6.237
interval= 15 cpu time= 0.01 sec

nl cnf energy
-----------------------------------
1s 2.000 -508.5203
2s 2.000 -59.2074
2p 6.000 -51.1807
3s 2.000 -6.8027
3p 6.000 -4.4563
3d 6.000 -0.6696
4s 2.000 -0.4930



itr= 1 rms error = -0.390
itr= 2 rms error = -0.945
itr= 3 rms error = -1.679
itr= 4 rms error = -2.209
itr= 5 rms error = -2.480
itr= 6 rms error = -2.885
itr= 7 rms error = -3.114
itr= 8 rms error = -3.998
itr= 9 rms error = -3.953
itr= 10 rms error = -4.545
itr= 11 rms error = -4.874
itr= 12 rms error = -5.658
itr= 13 rms error = -5.951
itr= 14 rms error = -6.603
interval= 14 cpu time= 0.01 sec

nl cnf energy
-----------------------------------
1s 2.000 -354.6172
2s 2.000 -38.9889
2p 6.000 -32.6432
3s 2.000 -4.5916
3p 6.000 -2.9209
3d 2.000 -0.4121
4s 2.000 -0.4171



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

core configuration for Z= 58
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 5 1 3 1 0 0 0 0 0 0
down 1 1 3 1 3 5 1 3 5 1 3 0 0 0 0 0 0 0

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= 22
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= 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= 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

***** self-consistent iteration starts *****
Ce Fe1_4 Fe2_4 Fe3_4
itr= 1 neu= 5.1328 moment= 1.2783 te= -47380.67360384 err= 0.880
itr= 2 neu= 7.0065 moment= 1.9772 te= -47393.28213121 err= 0.951
itr= 3 neu= 1.3587 moment= 1.8653 te= -47389.14821038 err= 0.985
itr= 4 neu= -3.7239 moment= 2.4776 te= -47393.28022762 err= 0.834
itr= 5 neu= -5.2297 moment= 4.3889 te= -47393.68270909 err= 0.701
itr= 6 neu= -4.4071 moment= 5.7541 te= -47394.26062289 err= 0.753
itr= 7 neu= -2.2412 moment= 5.4108 te= -47394.83395466 err= 0.799
itr= 8 neu= -0.3997 moment= 6.6330 te= -47395.29341069 err= 0.640
itr= 9 neu= 0.7860 moment= 8.0456 te= -47395.58094511 err= 0.345
itr= 10 neu= 1.3230 moment= 9.3160 te= -47395.58921221 err= 0.231
itr= 11 neu= 1.7559 moment= 10.3064 te= -47395.80887944 err= 0.307
itr= 12 neu= 2.1102 moment= 11.1541 te= -47395.81135545 err= 0.373
itr= 13 neu= 1.9171 moment= 12.2346 te= -47395.85769372 err= 0.320
itr= 14 neu= 1.4730 moment= 13.3617 te= -47395.92985634 err= 0.175
itr= 15 neu= 1.0444 moment= 14.3907 te= -47395.94147123 err= 0.025
itr= 16 neu= 0.5157 moment= 15.5051 te= -47395.97420870 err= -0.063
itr= 17 neu= -0.0997 moment= 16.5844 te= -47396.00269447 err= -0.121
itr= 18 neu= -0.3377 moment= 17.5271 te= -47396.02210468 err= -0.223
itr= 19 neu= -0.4291 moment= 18.2645 te= -47396.03671786 err= -0.358
itr= 20 neu= -0.6090 moment= 19.0505 te= -47396.04917538 err= -0.469
itr= 21 neu= -0.5989 moment= 19.7154 te= -47396.05896381 err= -0.556
itr= 22 neu= -0.3971 moment= 20.1999 te= -47396.06414395 err= -0.636
itr= 23 neu= -0.1028 moment= 20.5139 te= -47396.06818011 err= -0.692
itr= 24 neu= 0.1386 moment= 20.7008 te= -47396.07256514 err= -0.725
itr= 25 neu= 0.2473 moment= 20.8336 te= -47396.07556216 err= -0.761
itr= 26 neu= 0.2450 moment= 20.9522 te= -47396.07734361 err= -0.798
itr= 27 neu= 0.1805 moment= 21.0390 te= -47396.07875173 err= -0.828
itr= 28 neu= 0.0995 moment= 21.0910 te= -47396.07999225 err= -0.845
itr= 29 neu= 0.0277 moment= 21.1183 te= -47396.08101032 err= -0.866
itr= 30 neu= -0.0252 moment= 21.1278 te= -47396.08181392 err= -0.895
itr= 31 neu= -0.0558 moment= 21.1258 te= -47396.08246145 err= -0.938
itr= 32 neu= -0.0656 moment= 21.1191 te= -47396.08298467 err= -0.991
itr= 33 neu= -0.0599 moment= 21.1118 te= -47396.08340288 err= -1.048
itr= 34 neu= -0.0453 moment= 21.1056 te= -47396.08374096 err= -1.102
itr= 35 neu= -0.0280 moment= 21.1008 te= -47396.08401832 err= -1.150
itr= 36 neu= -0.0124 moment= 21.0973 te= -47396.08424499 err= -1.191
itr= 37 neu= -0.0011 moment= 21.0946 te= -47396.08442874 err= -1.231
itr= 38 neu= 0.0055 moment= 21.0925 te= -47396.08457823 err= -1.272
itr= 39 neu= 0.0078 moment= 21.0908 te= -47396.08470025 err= -1.313
itr= 40 neu= 0.0073 moment= 21.0894 te= -47396.08479910 err= -1.356
itr= 41 neu= 0.0053 moment= 21.0885 te= -47396.08487867 err= -1.398
itr= 42 neu= 0.0026 moment= 21.0878 te= -47396.08494742 err= -1.444
itr= 43 neu= 0.0001 moment= 21.0873 te= -47396.08500450 err= -1.491
itr= 44 neu= -0.0020 moment= 21.0869 te= -47396.08505039 err= -1.539
itr= 45 neu= -0.0034 moment= 21.0867 te= -47396.08508629 err= -1.589
itr= 46 neu= -0.0041 moment= 21.0865 te= -47396.08511368 err= -1.642
itr= 47 neu= -0.0043 moment= 21.0864 te= -47396.08513401 err= -1.695
itr= 48 neu= -0.0040 moment= 21.0864 te= -47396.08514861 err= -1.750
itr= 49 neu= -0.0035 moment= 21.0866 te= -47396.08515867 err= -1.804
itr= 50 neu= -0.0030 moment= 21.0868 te= -47396.08516521 err= -1.858
itr= 51 neu= -0.0025 moment= 21.0871 te= -47396.08516907 err= -1.911
itr= 52 neu= -0.0022 moment= 21.0874 te= -47396.08517099 err= -1.965
itr= 53 neu= -0.0021 moment= 21.0877 te= -47396.08517153 err= -2.019
itr= 54 neu= -0.0022 moment= 21.0880 te= -47396.08517101 err= -2.073
itr= 55 neu= -0.0023 moment= 21.0883 te= -47396.08516970 err= -2.126
itr= 56 neu= -0.0024 moment= 21.0886 te= -47396.08516789 err= -2.180
itr= 57 neu= -0.0025 moment= 21.0888 te= -47396.08516579 err= -2.232
itr= 58 neu= -0.0024 moment= 21.0890 te= -47396.08516366 err= -2.285
itr= 59 neu= -0.0023 moment= 21.0892 te= -47396.08516148 err= -2.337
itr= 60 neu= -0.0022 moment= 21.0893 te= -47396.08515931 err= -2.390
itr= 61 neu= -0.0020 moment= 21.0895 te= -47396.08515719 err= -2.443
itr= 62 neu= -0.0018 moment= 21.0896 te= -47396.08515514 err= -2.497
itr= 63 neu= -0.0016 moment= 21.0896 te= -47396.08515326 err= -2.553
itr= 64 neu= -0.0014 moment= 21.0897 te= -47396.08515137 err= -2.609
itr= 65 neu= -0.0013 moment= 21.0898 te= -47396.08514944 err= -2.666
itr= 66 neu= -0.0012 moment= 21.0898 te= -47396.08514768 err= -2.723
itr= 67 neu= -0.0010 moment= 21.0899 te= -47396.08514605 err= -2.780
itr= 68 neu= -0.0009 moment= 21.0899 te= -47396.08514455 err= -2.837
itr= 69 neu= -0.0009 moment= 21.0899 te= -47396.08514320 err= -2.895
itr= 70 neu= -0.0008 moment= 21.0900 te= -47396.08514201 err= -2.952
itr= 71 neu= -0.0007 moment= 21.0900 te= -47396.08514087 err= -3.009
itr= 72 neu= -0.0007 moment= 21.0900 te= -47396.08513987 err= -3.066
itr= 73 neu= -0.0006 moment= 21.0900 te= -47396.08513907 err= -3.123
itr= 74 neu= -0.0005 moment= 21.0901 te= -47396.08513835 err= -3.180
itr= 75 neu= -0.0005 moment= 21.0901 te= -47396.08513792 err= -3.237
itr= 76 neu= -0.0004 moment= 21.0901 te= -47396.08513724 err= -3.293
itr= 77 neu= -0.0004 moment= 21.0901 te= -47396.08513674 err= -3.349
itr= 78 neu= -0.0003 moment= 21.0901 te= -47396.08513626 err= -3.406
itr= 79 neu= -0.0003 moment= 21.0901 te= -47396.08513580 err= -3.461
itr= 80 neu= -0.0003 moment= 21.0901 te= -47396.08513546 err= -3.516
itr= 81 neu= -0.0002 moment= 21.0902 te= -47396.08513525 err= -3.572
itr= 82 neu= -0.0002 moment= 21.0902 te= -47396.08513493 err= -3.628
itr= 83 neu= -0.0002 moment= 21.0902 te= -47396.08513469 err= -3.684
itr= 84 neu= -0.0002 moment= 21.0902 te= -47396.08513459 err= -3.741
itr= 85 neu= -0.0001 moment= 21.0902 te= -47396.08513438 err= -3.799
itr= 86 neu= -0.0001 moment= 21.0902 te= -47396.08513416 err= -3.856
itr= 87 neu= -0.0001 moment= 21.0902 te= -47396.08513420 err= -3.914
itr= 88 neu= -0.0001 moment= 21.0902 te= -47396.08513416 err= -3.973
itr= 89 neu= -0.0001 moment= 21.0902 te= -47396.08513410 err= -4.031
itr= 90 neu= -0.0001 moment= 21.0902 te= -47396.08513404 err= -4.088
itr= 91 neu= -0.0001 moment= 21.0902 te= -47396.08513401 err= -4.146
itr= 92 neu= -0.0001 moment= 21.0902 te= -47396.08513396 err= -4.204
itr= 93 neu= -0.0001 moment= 21.0902 te= -47396.08513392 err= -4.261
itr= 94 neu= -0.0000 moment= 21.0902 te= -47396.08513387 err= -4.318
itr= 95 neu= -0.0000 moment= 21.0902 te= -47396.08513380 err= -4.375
itr= 96 neu= -0.0000 moment= 21.0902 te= -47396.08513378 err= -4.432
itr= 97 neu= -0.0000 moment= 21.0902 te= -47396.08513368 err= -4.489
itr= 98 neu= -0.0000 moment= 21.0902 te= -47396.08513372 err= -4.546
itr= 99 neu= -0.0000 moment= 21.0902 te= -47396.08513364 err= -4.602
itr=100 neu= -0.0000 moment= 21.0902 te= -47396.08513365 err= -4.658
itr=101 neu= -0.0000 moment= 21.0902 te= -47396.08513361 err= -4.714
itr=102 neu= -0.0000 moment= 21.0902 te= -47396.08513359 err= -4.770
itr=103 neu= -0.0000 moment= 21.0902 te= -47396.08513350 err= -4.827
itr=104 neu= -0.0000 moment= 21.0902 te= -47396.08513349 err= -4.885
itr=105 neu= -0.0000 moment= 21.0902 te= -47396.08513342 err= -4.943
itr=106 neu= -0.0000 moment= 21.0902 te= -47396.08513347 err= -5.002
itr=107 neu= -0.0000 moment= 21.0902 te= -47396.08513339 err= -5.062
itr=108 neu= -0.0000 moment= 21.0902 te= -47396.08513326 err= -5.122
itr=109 neu= -0.0000 moment= 21.0902 te= -47396.08513323 err= -5.183
itr=110 neu= -0.0000 moment= 21.0902 te= -47396.08513324 err= -5.244
itr=111 neu= -0.0000 moment= 21.0902 te= -47396.08513327 err= -5.307
itr=112 neu= -0.0000 moment= 21.0902 te= -47396.08513321 err= -5.370
itr=113 neu= -0.0000 moment= 21.0902 te= -47396.08513329 err= -5.434
itr=114 neu= -0.0000 moment= 21.0902 te= -47396.08513321 err= -5.498
itr=115 neu= -0.0000 moment= 21.0902 te= -47396.08513334 err= -5.563
itr=116 neu= -0.0000 moment= 21.0902 te= -47396.08513333 err= -5.629
itr=117 neu= -0.0000 moment= 21.0902 te= -47396.08513369 err= -5.696
itr=118 neu= -0.0000 moment= 21.0902 te= -47396.08513360 err= -5.763
itr=119 neu= -0.0000 moment= 21.0902 te= -47396.08513364 err= -5.831
itr=120 neu= -0.0000 moment= 21.0902 te= -47396.08513347 err= -5.900
itr=121 neu= -0.0000 moment= 21.0902 te= -47396.08513354 err= -5.969
itr=122 neu= -0.0000 moment= 21.0902 te= -47396.08513348 err= -6.039
interval=122 cpu time= 3542.40 sec
sdftyp=mjw reltyp=sra dmpc= 0.01500
Ce Fe1_4 Fe2_4 Fe3_4
itr=122 neu -0.0000 chr,spn101.1600 21.0902 intc,ints 15.6706 -0.5713
rms err= -6.039 -6.619 -6.475 -6.695 -6.750 -6.041
-6.621 -6.475 -6.698 -6.752
ef= 0.6808756 0.6928954 def= 150.8664837 72.4774002
total energy= -47396.0851335







*** type-Ce Ce (z= 58.0) ***
core charge in the muffin-tin sphere =48.9907355
valence charge in the cell (spin up ) = 0.16590(s) 3.13533(p) 0.59784(d) 0.16566(f)
valence charge in the cell (spin down) = 0.19293(s) 3.14484(p) 0.79658(d) 0.15618(f)
total charge= 57.34599 valence charge (up/down)= 4.06473 4.29053
spin moment= -0.22580 orbital moment= 0.00000

core level (spin up )
-2953.1510274 Ry(1s) -471.6350691 Ry(2s) -422.3756565 Ry(2p)
-100.4560113 Ry(3s) -84.8017671 Ry(3p) -62.5282720 Ry(3d)
-19.2363390 Ry(4s) -14.1263355 Ry(4p) -6.7765337 Ry(4d)
-1.7107222 Ry(5s) -0.4635870 Ry(5p)* 0.2312919 Ry(4f)
core level (spin down)
-2953.1390955 Ry(1s) -471.6229191 Ry(2s) -422.3636175 Ry(2p)
-100.4236004 Ry(3s) -84.7695295 Ry(3p) -62.5003689 Ry(3d)
-19.1689404 Ry(4s) -14.0586016 Ry(4p) -6.7089733 Ry(4d)
-1.6696863 Ry(5s) -0.4343854 Ry(5p)*

hyperfine field of Ce
-368.277 KG (core= 99.608 KG valence= -467.885 KG )
core contribution
-0.310 KG(1s) -19.102 KG(2s) -308.130 KG(3s) -51.062 KG(4s)
478.212 KG(5s)

charge density at the nucleus
378027.4926 (core= 377989.9640 valence= 22.7296 )
core contribution
326494.7718(1s) 40770.2852(2s) 8422.3656(3s) 1959.5524(4s)
342.9890(5s)



*** type-Fe1 Fe (z= 26.0) ***
core charge in the muffin-tin sphere =17.9778704
valence charge in the cell (spin up ) = 0.16954(s) 0.14672(p) 4.26367(d)
valence charge in the cell (spin down) = 0.17235(s) 0.16908(p) 1.68647(d)
total charge= 24.58569 valence charge (up/down)= 4.57993 2.02790
spin moment= 2.55203 orbital moment= 0.00000

core level (spin up )
-511.9166211 Ry(1s) -58.9231311 Ry(2s) -50.0943892 Ry(2p)
-5.7487748 Ry(3s) -3.2803839 Ry(3p)
core level (spin down)
-511.9041113 Ry(1s) -58.8079603 Ry(2s) -50.0027975 Ry(2p)
-5.5255824 Ry(3s) -3.0638405 Ry(3p)

hyperfine field of Fe
-299.213 KG (core= -285.790 KG valence= -13.424 KG )
core contribution
-21.475 KG(1s) -589.945 KG(2s) 325.630 KG(3s)

charge density at the nucleus
15004.2386 (core= 14997.5033 valence= 6.5438 )
core contribution
13542.7351(1s) 1269.7515(2s) 185.0166(3s)



*** type-Fe1 Ti (z= 22.0) ***
core charge in the muffin-tin sphere =17.8560907
valence charge in the cell (spin up ) = 0.09662(s) 0.09736(p) 0.69082(d)
valence charge in the cell (spin down) = 0.11663(s) 0.12226(p) 1.27675(d)
total charge= 20.25652 valence charge (up/down)= 0.88480 1.51564
spin moment= -0.63084 orbital moment= 0.00000

core level (spin up )
-355.6850200 Ry(1s) -38.1899202 Ry(2s) -31.4629761 Ry(2p)
-3.4303403 Ry(3s) -1.7132005 Ry(3p)
core level (spin down)
-355.6737022 Ry(1s) -38.1923247 Ry(2s) -31.4625272 Ry(2p)
-3.4609795 Ry(3s) -1.7434790 Ry(3p)

hyperfine field of Ti
-142.014 KG (core= 68.026 KG valence= -210.040 KG )
core contribution
2.382 KG(1s) 75.382 KG(2s) -9.738 KG(3s)

charge density at the nucleus
8441.5452 (core= 8436.4677 valence= 4.9955 )
core contribution
7668.8623(1s) 674.8313(2s) 92.7740(3s)



*** type-Fe2 Fe (z= 26.0) ***
core charge in the muffin-tin sphere =17.9772990
valence charge in the cell (spin up ) = 0.19192(s) 0.15537(p) 4.08814(d)
valence charge in the cell (spin down) = 0.19601(s) 0.17876(p) 1.97996(d)
total charge= 24.76746 valence charge (up/down)= 4.43543 2.35473
spin moment= 2.08070 orbital moment= 0.00000

core level (spin up )
-511.8969168 Ry(1s) -58.8935520 Ry(2s) -50.0670160 Ry(2p)
-5.7164449 Ry(3s) -3.2504393 Ry(3p)
core level (spin down)
-511.8845593 Ry(1s) -58.7975310 Ry(2s) -49.9902186 Ry(2p)
-5.5326618 Ry(3s) -3.0722227 Ry(3p)

hyperfine field of Fe
-256.289 KG (core= -230.263 KG valence= -26.026 KG )
core contribution
-17.324 KG(1s) -480.612 KG(2s) 267.673 KG(3s)

charge density at the nucleus
15004.9180 (core= 14997.2178 valence= 7.5088 )
core contribution
13542.7312(1s) 1269.7406(2s) 184.7460(3s)



*** type-Fe3 Fe (z= 26.0) ***
core charge in the muffin-tin sphere =17.9767081
valence charge in the cell (spin up ) = 0.21082(s) 0.17045(p) 3.91615(d)
valence charge in the cell (spin down) = 0.21792(s) 0.20148(p) 2.27817(d)
total charge= 24.97170 valence charge (up/down)= 4.29742 2.69757
spin moment= 1.59985 orbital moment= 0.00000

core level (spin up )
-511.8833830 Ry(1s) -58.8713740 Ry(2s) -50.0468363 Ry(2p)
-5.6928177 Ry(3s) -3.2293042 Ry(3p)
core level (spin down)
-511.8712590 Ry(1s) -58.7936599 Ry(2s) -49.9842156 Ry(2p)
-5.5471155 Ry(3s) -3.0881998 Ry(3p)

hyperfine field of Fe
-231.845 KG (core= -174.567 KG valence= -57.278 KG )
core contribution
-13.099 KG(1s) -376.525 KG(2s) 215.057 KG(3s)

charge density at the nucleus
15005.4493 (core= 14996.8922 valence= 8.3657 )
core contribution
13542.7240(1s) 1269.7239(2s) 184.4443(3s)





sbtime report
routine 1 2 3 4
count 10832 10832 10832 244
cpu(sec) 3564.63 3101.48 16.15 2.71

cpu used 3551.04 sec