Convergence in CeFe11Ti

Posted on : May 13, 2015 (Wed) 03:16:24

by halil

Dear all,

I have a severe convergence problem on CeFe11Ti. My input is in below and before I use that input for cpa calculation with 24 % Ti (in Fe1). I have converged the problem with 0 % Ti then run the cpa calculation. Nevertheless, it does not converge. I also copy the output in here. Does anybody have some idea or hint for me ?

----INPUT----

c----------------------CeFe11Ti----------------------------------
go data/cefe11ti_cpa_ti0
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 1.5 sra mjw mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 0 350 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
0.64660000 0.00000000 0.00000000 Fe1
0.00000000 0.35340000 0.00000000 Fe1
0.00000000 0.64660000 0.00000000 Fe1
0.27530000 0.50000000 0.00000000 Fe2
0.22470000 0.00000000 0.27985000 Fe2
0.50000000 0.27530000 0.00000000 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------------------------------------------------------------

---OUTPUT----

12-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/cefe11ti_cpa_ti0
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= 1.500 reltyp=sra sdftyp=mjw magtyp=mag
record=2nd outtyp=update bzqlty=0 maxitr=350 pmix= 0.01500
ntyp= 4 natm=13 ncmpx= 5


complex energy mesh
1( -1.5000, 0.0000) 2( -1.4998, 0.0035) 3( -1.4989, 0.0080)
4( -1.4968, 0.0139) 5( -1.4921, 0.0216) 6( -1.4833, 0.0315)
7( -1.4673, 0.0438) 8( -1.4401, 0.0588) 9( -1.3959, 0.0762)
10( -1.3285, 0.0955) 11( -1.2322, 0.1149) 12( -1.1045, 0.1322)
13( -0.9489, 0.1446) 14( -0.7761, 0.1499) 15( -0.6019, 0.1470)
16( -0.4424, 0.1368) 17( -0.3089, 0.1213) 18( -0.2061, 0.1033)
19( -0.1322, 0.0850) 20( -0.0821, 0.0682) 21( -0.0496, 0.0537)
22( -0.0294, 0.0416) 23( -0.0172, 0.0319) 24( -0.0099, 0.0243)
25( -0.0057, 0.0184) 26( -0.0032, 0.0139) 27( -0.0018, 0.0104)
28( -0.0010, 0.0078) 29( -0.0006, 0.0059) 30( -0.0003, 0.0044)
31( -0.0002, 0.0033) 32( -0.0001, 0.0025) 33( -0.0001, 0.0018)
34( 0.0000, 0.0014) 35( 0.0000, 0.0010)

file to be accessed=data/cefe11ti_cpa_ti0
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= 0.64660000 0.00000000 0.00000000 type=Fe1
position= 0.00000000 0.35340000 0.00000000 type=Fe1
position= 0.00000000 0.64660000 0.00000000 type=Fe1
position= 0.27530000 0.50000000 0.00000000 type=Fe2
position= 0.22470000 0.00000000 0.27985000 type=Fe2
position= 0.50000000 0.27530000 0.00000000 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

ew= -0.10002 ez= 1.00300

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= 1 nd= 149

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= -3.6771 moment= 24.4220 te= -47395.82420464 err= 0.119
**itr= 2 neu= -2.6314 moment= 19.8007 te= -47395.71821481 err= 0.116
**itr= 3 neu= -1.2805 moment= 21.2906 te= -47395.93815884 err= -0.211
**itr= 4 neu= 0.7426 moment= 22.0040 te= -47396.00178468 err= -0.313
**itr= 5 neu= 1.9115 moment= 23.6157 te= -47395.82909255 err= -0.080
**itr= 6 neu= 0.7822 moment= 21.4022 te= -47396.00284576 err= -0.418
**itr= 7 neu= 0.1388 moment= 21.3069 te= -47395.99591293 err= -0.352
**itr= 8 neu= -0.0312 moment= 21.2543 te= -47396.01271005 err= -0.674
**itr= 9 neu= -0.0921 moment= 21.2311 te= -47396.01233910 err= -0.700
**itr= 10 neu= -0.0838 moment= 21.2171 te= -47396.01237671 err= -0.673
**itr= 11 neu= -0.0264 moment= 21.2090 te= -47396.01530172 err= -0.717
**itr= 12 neu= 0.0348 moment= 21.1923 te= -47396.01729968 err= -0.758
**itr= 13 neu= 0.0728 moment= 21.1791 te= -47396.01757175 err= -0.751
**itr= 14 neu= 0.0748 moment= 21.1738 te= -47396.01772491 err= -0.747
**itr= 15 neu= 0.0459 moment= 21.1746 te= -47396.01814504 err= -0.758
**itr= 16 neu= 0.0006 moment= 21.1788 te= -47396.01854380 err= -0.796
**itr= 17 neu= -0.0426 moment= 21.1921 te= -47396.01874856 err= -0.820
**itr= 18 neu= -0.0907 moment= 21.1799 te= -47396.01921193 err= -0.847
**itr= 19 neu= -0.1310 moment= 21.1471 te= -47396.01883659 err= -0.867
**itr= 20 neu= -0.1171 moment= 21.1214 te= -47396.01889473 err= -0.884
**itr= 21 neu= -0.0970 moment= 21.1178 te= -47396.01890430 err= -0.903
**itr= 22 neu= -0.0170 moment= 21.3168 te= -47396.01885961 err= -0.892
**itr= 23 neu= -0.0913 moment= 21.1980 te= -47396.01905876 err= -0.963
**itr= 24 neu= -0.0825 moment= 21.2179 te= -47396.01903894 err= -0.999
**itr= 25 neu= -0.1431 moment= 20.9872 te= -47396.01892766 err= -0.934
**itr= 26 neu= -0.0569 moment= 21.1846 te= -47396.01954817 err= -1.112
**itr= 27 neu= -0.0394 moment= 21.1497 te= -47396.01900300 err= -1.175
**itr= 28 neu= 0.0068 moment= 21.1965 te= -47396.01952988 err= -1.220
**itr= 29 neu= -0.0037 moment= 21.1764 te= -47396.01904434 err= -1.297
**itr= 30 neu= -0.0127 moment= 21.1904 te= -47396.01960556 err= -1.350
**itr= 31 neu= -0.0088 moment= 21.1700 te= -47396.01897949 err= -1.426
**itr= 32 neu= 4.0135 moment= 24.4392 te= -47395.92895096 err= -0.164
**itr= 33 neu= -0.4116 moment= 21.2713 te= -47396.01637963 err= -0.700
**itr= 34 neu= -0.7715 moment= 21.3215 te= -47396.01457430 err= -0.556
**itr= 35 neu= -0.9680 moment= 21.3624 te= -47396.01566740 err= -0.585
**itr= 36 neu= -0.9263 moment= 21.3612 te= -47396.01679296 err= -0.706
**itr= 37 neu= -0.6664 moment= 21.3198 te= -47396.01688915 err= -0.609
**itr= 38 neu= -0.3350 moment= 21.2657 te= -47396.01723803 err= -0.651
**itr= 39 neu= 4.8453 moment= 20.8965 te= -47396.03795945 err= -0.923
**itr= 40 neu= 0.1070 moment= 21.1413 te= -47396.01883659 err= -1.049
**itr= 41 neu= 0.1979 moment= 21.0972 te= -47396.01855009 err= -0.852
**itr= 42 neu= 0.2211 moment= 21.0825 te= -47396.01853676 err= -0.843
**itr= 43 neu= 0.1945 moment= 21.0937 te= -47396.01858821 err= -0.847
**itr= 44 neu= 0.1386 moment= 21.1220 te= -47396.01849349 err= -0.916
**itr= 45 neu= 0.0714 moment= 21.1549 te= -47396.01852983 err= -1.087
**itr= 46 neu= 0.0072 moment= 21.1795 te= -47396.01875085 err= -1.468
**itr= 47 neu= -0.0432 moment= 22.1053 te= -47396.03076413 err= -0.732
**itr= 48 neu= -0.1660 moment= 21.2339 te= -47396.01825271 err= -0.937
**itr= 49 neu= -0.2478 moment= 21.2565 te= -47396.01766836 err= -0.798
**itr= 50 neu= -0.2806 moment= 21.2654 te= -47396.01799978 err= -0.840
**itr= 51 neu= -0.2583 moment= 21.2600 te= -47396.01836740 err= -1.017
**itr= 52 neu= -0.1874 moment= 21.2461 te= -47396.01849796 err= -0.995
**itr= 53 neu= -0.0969 moment= 21.2127 te= -47396.01886612 err= -1.163
**itr= 54 neu= -0.0202 moment= 21.1568 te= -47396.01895864 err= -1.555
**itr= 55 neu= 0.0495 moment= 21.1676 te= -47396.01902516 err= -1.390
**itr= 56 neu= 0.0368 moment= 20.9400 te= -47396.01716708 err= -1.407
**itr= 57 neu= 0.1097 moment= 21.1377 te= -47396.01888838 err= -1.115
**itr= 58 neu= 0.1087 moment= 21.0875 te= -47396.01887954 err= -1.166
**itr= 59 neu= 0.1082 moment= 21.1855 te= -47396.01872483 err= -1.115
**itr= 60 neu= 0.0473 moment= 21.1217 te= -47396.01896652 err= -1.616
**itr= 61 neu= 0.0402 moment= 21.1490 te= -47396.01894477 err= -1.908
**itr= 62 neu= 0.0186 moment= 21.1739 te= -47396.01891281 err= -1.923
**itr= 63 neu= -0.0069 moment= 21.1875 te= -47396.01893687 err= -1.612
**itr= 64 neu= -0.0294 moment= 21.1904 te= -47396.01908964 err= -1.483
**itr= 65 neu= -0.0461 moment= 21.1942 te= -47396.01892978 err= -1.625
**itr= 66 neu= -0.0446 moment= 21.3247 te= -47396.01884128 err= -1.722
**itr= 67 neu= -0.0523 moment= 21.3185 te= -47396.02118627 err= -1.661
**itr= 68 neu= -0.0605 moment= 21.1983 te= -47396.01893834 err= -1.656
**itr= 69 neu= -0.0590 moment= 21.2031 te= -47396.01890021 err= -1.595
**itr= 70 neu= -0.0405 moment= 21.1946 te= -47396.01894674 err= -1.784
**itr= 71 neu= -0.0238 moment= 21.1905 te= -47396.01895021 err= -1.933
**itr= 72 neu= -0.0076 moment= 21.1841 te= -47396.01894531 err= -1.959
**itr= 73 neu= 0.0062 moment= 21.1816 te= -47396.01896239 err= -1.898
**itr= 74 neu= 0.0163 moment= 21.1846 te= -47396.01896698 err= -1.742
**itr= 75 neu= 0.0167 moment= 21.1727 te= -47396.01903937 err= -1.882
**itr= 76 neu= 0.0210 moment= 21.1732 te= -47396.01899131 err= -1.893
**itr= 77 neu= 0.0190 moment= 21.1737 te= -47396.01972838 err= -1.742
**itr= 78 neu= 0.0113 moment= 21.1627 te= -47396.01924878 err= -2.086
**itr= 79 neu= 0.0067 moment= 21.1804 te= -47396.01895291 err= -1.980
**itr= 80 neu= 0.0030 moment= 21.1783 te= -47396.01908803 err= -2.723
**itr= 81 neu= -0.0048 moment= 21.1717 te= -47396.01893355 err= -2.495
**itr= 82 neu= -0.0096 moment= 21.1649 te= -47396.01895390 err= -2.013
**itr= 83 neu= -0.0102 moment= 21.1607 te= -47396.01896487 err= -2.131
**itr= 84 neu= 0.0090 moment= 21.1955 te= -47396.01896919 err= -2.215
**itr= 85 neu= -0.0030 moment= 21.1745 te= -47396.01934046 err= -2.212
**itr= 86 neu= 4.0304 moment= 23.2135 te= -47395.93171951 err= -0.362
**itr= 87 neu= -0.2295 moment= 21.2423 te= -47396.01833302 err= -0.948
**itr= 88 neu= -0.4086 moment= 21.2754 te= -47396.01698458 err= -0.749
**itr= 89 neu= -0.4996 moment= 21.2903 te= -47396.01736305 err= -0.757
**itr= 90 neu= -0.4809 moment= 21.2875 te= -47396.01802154 err= -0.887
**itr= 91 neu= -0.3632 moment= 21.2655 te= -47396.01809647 err= -0.807
**itr= 92 neu= -0.1969 moment= 21.2363 te= -47396.01834232 err= -0.887
**itr= 93 neu= -0.0533 moment= 21.4247 te= -47396.01856949 err= -1.229
**itr= 94 neu= 0.0253 moment= 21.1635 te= -47396.01886722 err= -1.339
**itr= 95 neu= 0.0303 moment= 21.0490 te= -47396.01909688 err= -1.109
**itr= 96 neu= 0.0886 moment= 20.9533 te= -47396.01633473 err= -1.191
**itr= 97 neu= 0.1104 moment= 21.1389 te= -47396.01879554 err= -1.067
**itr= 98 neu= 0.1051 moment= 21.1343 te= -47396.01864020 err= -1.075
**itr= 99 neu= 0.1107 moment= 21.1670 te= -47396.01863980 err= -1.156
**itr=100 neu= 0.0419 moment= 21.1385 te= -47396.01893055 err= -1.540
**itr=101 neu= 0.0282 moment= 21.1682 te= -47396.01887847 err= -1.617
**itr=102 neu= 5.8950 moment= 22.8881 te= -47395.91907180 err= -0.478
**itr=103 neu= -0.2266 moment= 21.2388 te= -47396.01800338 err= -0.934
**itr=104 neu= -0.4059 moment= 21.2710 te= -47396.01737617 err= -0.786
**itr=105 neu= -0.4939 moment= 21.2860 te= -47396.01786897 err= -0.822
**itr=106 neu= -0.4647 moment= 21.2844 te= -47396.01826340 err= -0.927
**itr=107 neu= -0.3354 moment= 21.2605 te= -47396.01822780 err= -0.842
**itr=108 neu= -0.1703 moment= 21.2267 te= -47396.01849785 err= -0.987
**itr=109 neu= -0.0231 moment= 21.2111 te= -47396.01884346 err= -1.556
**itr=110 neu= 2.0706 moment= 22.5277 te= -47395.98548030 err= -0.486
**itr=111 neu= -0.0266 moment= 21.1848 te= -47396.01812426 err= -0.978
**itr=112 neu= -0.1079 moment= 21.2101 te= -47396.01809544 err= -1.045
**itr=113 neu= -0.1707 moment= 21.2252 te= -47396.01859545 err= -1.227
**itr=114 neu= -0.1953 moment= 21.2627 te= -47396.01853960 err= -1.123
**itr=115 neu= -0.1533 moment= 21.3011 te= -47396.01852765 err= -0.996
**itr=116 neu= -0.1204 moment= 21.2093 te= -47396.01883601 err= -1.099
**itr=117 neu= -0.0598 moment= 21.1979 te= -47396.01884305 err= -1.617
**itr=118 neu= -0.0104 moment= 21.1828 te= -47396.01882912 err= -1.480
**itr=119 neu= 0.0262 moment= 21.1889 te= -47396.01888909 err= -1.345
**itr=120 neu= 2.0294 moment= 20.2109 te= -47395.98104187 err= -0.683
**itr=121 neu= 0.1301 moment= 21.1409 te= -47396.01854249 err= -0.953
**itr=122 neu= 0.1765 moment= 21.1115 te= -47396.01826266 err= -0.867
**itr=123 neu= 0.1869 moment= 21.1077 te= -47396.01850104 err= -0.910
**itr=124 neu= 0.1651 moment= 21.1199 te= -47396.01875494 err= -1.059
**itr=125 neu= 0.1242 moment= 17.0034 te= -47395.97303007 err= 0.037
**itr=126 neu= 0.4163 moment= 20.9656 te= -47396.01565300 err= -0.552
**itr=127 neu= 0.5641 moment= 20.8983 te= -47396.01183917 err= -0.398
**itr=128 neu= 0.6477 moment= 20.8985 te= -47396.01234844 err= -0.397
**itr=129 neu= 0.6752 moment= 20.9056 te= -47396.01534546 err= -0.514
**itr=130 neu= 0.6287 moment= 20.9548 te= -47396.01736199 err= -0.567
**itr=131 neu= 0.4981 moment= 21.0331 te= -47396.01800538 err= -0.550
**itr=132 neu= 0.2896 moment= 21.1783 te= -47396.01759224 err= -0.694
**itr=133 neu= 0.0395 moment= 21.2757 te= -47396.01788471 err= -0.910
**itr=134 neu= -0.1879 moment= 21.2824 te= -47396.01827406 err= -0.794
**itr=135 neu= -0.3233 moment= 21.2588 te= -47396.01813733 err= -0.683
**itr=136 neu= -0.3418 moment= 21.2358 te= -47396.01807574 err= -0.780
**itr=137 neu= -0.2807 moment= 21.2041 te= -47396.01855318 err= -0.937
**itr=138 neu= -0.1825 moment= 21.2015 te= -47396.01921036 err= -1.226
**itr=139 neu= 5.9637 moment= 23.8328 te= -47395.86608212 err= -0.252
**itr=140 neu= -0.2507 moment= 21.2477 te= -47396.01664923 err= -0.790
**itr=141 neu= -0.3872 moment= 21.2818 te= -47396.01600014 err= -0.690
**itr=142 neu= -0.4569 moment= 21.2956 te= -47396.01692995 err= -0.714
**itr=143 neu= -0.4348 moment= 21.2888 te= -47396.01743156 err= -0.779
**itr=144 neu= -0.3260 moment= 21.2621 te= -47396.01748904 err= -0.653
**itr=145 neu= -0.1726 moment= 21.2178 te= -47396.01812227 err= -0.771
**itr=146 neu= -0.0578 moment= 21.1693 te= -47396.01885337 err= -1.233
**itr=147 neu= 0.0396 moment= 21.1641 te= -47396.01886767 err= -1.176
**itr=148 neu= 0.0872 moment= 21.1403 te= -47396.01869419 err= -0.923
**itr=149 neu= 0.1014 moment= 21.1389 te= -47396.01875796 err= -0.969
**itr=150 neu= 0.0892 moment= 21.1472 te= -47396.01880927 err= -1.046
**itr=151 neu= 0.0638 moment= 21.1622 te= -47396.01873639 err= -1.120
**itr=152 neu= 0.0341 moment= 21.1762 te= -47396.01875428 err= -1.311
**itr=153 neu= 4.0250 moment= 23.1292 te= -47395.93402461 err= -0.372
**itr=154 neu= -0.2397 moment= 21.2491 te= -47396.01773484 err= -0.851
**itr=155 neu= -0.4403 moment= 21.2861 te= -47396.01642924 err= -0.687
**itr=156 neu= -0.5491 moment= 21.3028 te= -47396.01693723 err= -0.703
**itr=157 neu= -0.5363 moment= 21.2996 te= -47396.01773016 err= -0.833
**itr=158 neu= -0.4096 moment= 21.2776 te= -47396.01793399 err= -0.783
**itr=159 neu= -0.2264 moment= 21.2370 te= -47396.01821355 err= -0.842
**itr=160 neu= -0.0718 moment= 21.1814 te= -47396.01943080 err= -1.212
**itr=161 neu= 0.0513 moment= 21.1747 te= -47396.01893077 err= -1.263
**itr=162 neu= 6.8830 moment= 15.5542 te= -47396.12919536 err= 0.087
**itr=163 neu= 0.7666 moment= 20.9327 te= -47396.01291330 err= -0.395
**itr=164 neu= 1.3067 moment= 20.5139 te= -47396.01089129 err= -0.326
**itr=165 neu= 3.7064 moment= 20.4228 te= -47395.94564293 err= -0.202
**itr=166 neu= 3.6313 moment= 22.4635 te= -47395.99729617 err= -0.302
**itr=167 neu= 3.8211 moment= 24.3511 te= -47396.00205741 err= -0.326
**itr=168 neu= 2.4196 moment= 24.4047 te= -47395.78155404 err= -0.001
**itr=169 neu= 1.6739 moment= 24.0266 te= -47395.84759808 err= -0.076
**itr=170 neu= -1.4604 moment= 21.8350 te= -47395.79556730 err= 0.055
**itr=171 neu= -2.7088 moment= 22.3044 te= -47395.92378635 err= -0.191
**itr=172 neu= -2.3599 moment= 21.9964 te= -47395.95701911 err= -0.225
**itr=173 neu= -1.3105 moment= 22.4750 te= -47395.93387037 err= -0.137
**itr=174 neu= 0.0322 moment= 22.0945 te= -47395.98081500 err= -0.362
**itr=175 neu= 0.4424 moment= 21.3003 te= -47396.01599925 err= -0.569
**itr=176 neu= 0.6769 moment= 20.9507 te= -47396.00069918 err= -0.402
**itr=177 neu= 1.1754 moment= 20.7424 te= -47395.99468968 err= -0.272
**itr=178 neu= 2.1210 moment= 20.7546 te= -47396.00964209 err= -0.351
**itr=179 neu= 2.9781 moment= 19.4433 te= -47396.01358618 err= -0.546
**itr=180 neu= 2.9771 moment= 19.6700 te= -47395.98333987 err= -0.416
**itr=181 neu= 1.8662 moment= 20.9718 te= -47395.97761140 err= -0.379
**itr=182 neu= 0.7342 moment= 20.9341 te= -47396.00300449 err= -0.549
**itr=183 neu= 0.1514 moment= 20.9719 te= -47396.01590931 err= -0.789
**itr=184 neu= -0.2499 moment= 21.0477 te= -47396.00221161 err= -0.450
**itr=185 neu= -0.6589 moment= 21.1378 te= -47396.00039174 err= -0.419
**itr=186 neu= -1.1401 moment= 21.2455 te= -47396.01513634 err= -0.672
**itr=187 neu= -1.4071 moment= 21.4235 te= -47396.01948410 err= -0.851
**itr=188 neu= -1.2770 moment= 21.4402 te= -47396.01335845 err= -0.592
**itr=189 neu= -0.7250 moment= 21.4051 te= -47396.01416118 err= -0.631
**itr=190 neu= -0.1797 moment= 21.3646 te= -47396.01770918 err= -1.004
**itr=191 neu= 0.1232 moment= 21.2566 te= -47396.01776112 err= -0.952
**itr=192 neu= 0.2816 moment= 21.1696 te= -47396.01594659 err= -0.787
**itr=193 neu= 0.3397 moment= 21.1310 te= -47396.01788123 err= -0.963
**itr=194 neu= 0.3215 moment= 21.1234 te= -47396.01907100 err= -1.557
**itr=195 neu= 0.2600 moment= 21.1322 te= -47396.01784222 err= -1.038
**itr=196 neu= 0.1779 moment= 21.1454 te= -47396.01706164 err= -0.942
**itr=197 neu= 0.1325 moment= 21.1489 te= -47396.01806724 err= -1.084
**itr=198 neu= 0.0397 moment= 21.1476 te= -47396.01877917 err= -1.259
**itr=199 neu= -0.0110 moment= 21.1525 te= -47396.01856930 err= -1.134
**itr=200 neu= -0.0517 moment= 21.1667 te= -47396.01865376 err= -1.254
**itr=201 neu= -0.0836 moment= 21.1800 te= -47396.01891067 err= -1.538
**itr=202 neu= -0.0972 moment= 21.2100 te= -47396.01884062 err= -1.383
**itr=203 neu= -0.0742 moment= 21.2934 te= -47396.01861072 err= -1.299
**itr=204 neu= -0.0737 moment= 21.2115 te= -47396.01870353 err= -1.427
**itr=205 neu= -0.0510 moment= 21.2098 te= -47396.01870796 err= -1.317
**itr=206 neu= -0.0327 moment= 21.2019 te= -47396.01879560 err= -1.369
**itr=207 neu= -0.0196 moment= 21.1943 te= -47396.01887889 err= -1.536
**itr=208 neu= -0.0117 moment= 21.1877 te= -47396.01896028 err= -2.041
**itr=209 neu= -0.0060 moment= 21.1822 te= -47396.01897976 err= -1.719
**itr=210 neu= -0.1004 moment= 20.8136 te= -47396.01839587 err= -1.162
**itr=211 neu= 0.0754 moment= 21.8249 te= -47396.01629249 err= -0.673
**itr=212 neu= 0.0115 moment= 21.1796 te= -47396.01897787 err= -1.621
**itr=213 neu= -0.0196 moment= 21.1771 te= -47396.01885015 err= -1.400
**itr=214 neu= -0.0383 moment= 21.1939 te= -47396.01883822 err= -1.465
**itr=215 neu= -0.0511 moment= 21.1972 te= -47396.01886993 err= -1.473
**itr=216 neu= -0.0515 moment= 21.2010 te= -47396.01886689 err= -1.498
**itr=217 neu= -0.0435 moment= 21.1963 te= -47396.01888327 err= -1.419
**itr=218 neu= -0.0263 moment= 21.6968 te= -47396.04326652 err= -0.943
**itr=219 neu= -0.0608 moment= 21.1995 te= -47396.01886684 err= -1.479
**itr=220 neu= -0.0769 moment= 21.2047 te= -47396.01871338 err= -1.374
**itr=221 neu= -0.0786 moment= 21.2075 te= -47396.01885390 err= -1.422
**itr=222 neu= -0.0677 moment= 21.1892 te= -47396.01887044 err= -1.533
**itr=223 neu= -0.0517 moment= 21.1979 te= -47396.01889129 err= -1.477
**itr=224 neu= -0.0273 moment= 21.1902 te= -47396.01890128 err= -1.538
**itr=225 neu= -0.0874 moment= 21.1555 te= -47396.01906737 err= -1.606
**itr=226 neu= 0.0200 moment= 21.1729 te= -47396.01900755 err= -1.760
**itr=227 neu= 0.0340 moment= 21.0775 te= -47396.01850863 err= -1.701
**itr=228 neu= 0.0453 moment= 21.1701 te= -47396.01891811 err= -1.567
**itr=229 neu= 0.0402 moment= 21.1635 te= -47396.01900762 err= -1.620
**itr=230 neu= 0.0436 moment= 21.1349 te= -47396.01912975 err= -1.820
**itr=231 neu= 0.0212 moment= 21.1647 te= -47396.02021585 err= -1.481
**itr=232 neu= 0.0168 moment= 21.1596 te= -47396.01894594 err= -1.786
**itr=233 neu= 0.0159 moment= 21.1757 te= -47396.01897344 err= -1.717
**itr=234 neu= 0.0023 moment= 21.1765 te= -47396.01906100 err= -1.701
**itr=235 neu= -0.0141 moment= 21.1805 te= -47396.01894130 err= -1.931
**itr=236 neu= 4.0004 moment= 23.1704 te= -47395.93491090 err= -0.362
**itr=237 neu= -0.2371 moment= 21.2436 te= -47396.01790878 err= -0.885
**itr=238 neu= -0.4042 moment= 21.2737 te= -47396.01708910 err= -0.752
**itr=239 neu= -0.4801 moment= 21.2865 te= -47396.01749669 err= -0.773
**itr=240 neu= -0.4503 moment= 21.2832 te= -47396.01820409 err= -0.929
**itr=241 neu= -0.3292 moment= 21.2618 te= -47396.01824729 err= -0.858
**itr=242 neu= -0.1810 moment= 21.2557 te= -47396.01846167 err= -0.972
**itr=243 neu= -0.0498 moment= 21.1927 te= -47396.01897960 err= -1.444
**itr=244 neu= 0.3082 moment= 21.1760 te= -47396.01965772 err= -1.398
**itr=245 neu= -0.0688 moment= 20.9510 te= -47396.01853531 err= -1.271
**itr=246 neu= 0.1156 moment= 19.3927 te= -47396.00997567 err= -0.409
**itr=247 neu= 0.2662 moment= 21.0581 te= -47396.01776187 err= -0.710
**itr=248 neu= 0.3224 moment= 21.0197 te= -47396.01687758 err= -0.623
**itr=249 neu= 0.3234 moment= 21.0219 te= -47396.01748028 err= -0.662
**itr=250 neu= 0.2800 moment= 21.0545 te= -47396.01820743 err= -0.797
**itr=251 neu= 0.1982 moment= 21.1034 te= -47396.01836917 err= -0.813
**itr=252 neu= 0.0922 moment= 21.1043 te= -47396.01869993 err= -0.899
**itr=253 neu= -0.0064 moment= 21.1830 te= -47396.01903381 err= -1.172
**itr=254 neu= -0.0850 moment= 21.2060 te= -47396.01891603 err= -1.275
**itr=255 neu= -0.1272 moment= 21.2068 te= -47396.01881637 err= -1.114
**itr=256 neu= -0.1259 moment= 21.2185 te= -47396.01894445 err= -1.088
**itr=257 neu= -0.0988 moment= 21.2143 te= -47396.01884237 err= -1.144
**itr=258 neu= -0.0610 moment= 21.2047 te= -47396.01897494 err= -1.219
**itr=259 neu= -0.0243 moment= 21.1943 te= -47396.01891828 err= -1.374
**itr=260 neu= -0.0013 moment= 21.1772 te= -47396.01894238 err= -1.633
**itr=261 neu= 0.0191 moment= 21.1743 te= -47396.01895294 err= -1.785
**itr=262 neu= 0.0330 moment= 21.1178 te= -47396.01804887 err= -0.899
**itr=263 neu= 0.0304 moment= 21.1774 te= -47396.01892239 err= -1.281
**itr=264 neu= 0.0235 moment= 21.1482 te= -47396.01898023 err= -1.181
**itr=265 neu= 2.0362 moment= 22.5787 te= -47395.98399512 err= -0.466
**itr=266 neu= -0.1264 moment= 21.2149 te= -47396.01844571 err= -1.161
**itr=267 neu= -0.2390 moment= 21.2452 te= -47396.01814079 err= -0.905
**itr=268 neu= -0.2950 moment= 21.2577 te= -47396.01817276 err= -0.889
**itr=269 neu= -0.2852 moment= 21.2561 te= -47396.01840168 err= -0.974
**itr=270 neu= -0.2153 moment= 21.2415 te= -47396.01847498 err= -0.953
**itr=271 neu= -0.1230 moment= 21.2176 te= -47396.01869243 err= -1.145
**itr=272 neu= -0.0423 moment= 21.1892 te= -47396.01887409 err= -1.801
**itr=273 neu= 0.0155 moment= 21.1737 te= -47396.01887986 err= -1.489
**itr=274 neu= 2.0546 moment= 26.3150 te= -47395.93280306 err= 0.050
**itr=275 neu= -0.5872 moment= 21.2943 te= -47396.01255761 err= -0.599
**itr=276 neu= -1.1709 moment= 21.4295 te= -47396.01068781 err= -0.456
**itr=277 neu= -1.3070 moment= 21.5258 te= -47396.01073358 err= -0.494
**itr=278 neu= -1.1748 moment= 21.4881 te= -47396.01292486 err= -0.529
**itr=279 neu= -0.7251 moment= 21.3652 te= -47396.01431742 err= -0.491
**itr=280 neu= -0.2455 moment= 21.2950 te= -47396.01590457 err= -0.546
**itr=281 neu= 0.0367 moment= 21.2124 te= -47396.01805569 err= -0.914
**itr=282 neu= 0.1710 moment= 21.1434 te= -47396.01877143 err= -1.060
**itr=283 neu= 0.2145 moment= 21.0782 te= -47396.01864081 err= -0.804
**itr=284 neu= 0.2115 moment= 21.0909 te= -47396.01830599 err= -0.690
**itr=285 neu= 0.1723 moment= 21.0967 te= -47396.01829555 err= -0.706
**itr=286 neu= 0.1187 moment= 21.1158 te= -47396.01844149 err= -0.790
**itr=287 neu= 0.0633 moment= 21.1416 te= -47396.01863506 err= -0.947
**itr=288 neu= 0.0152 moment= 21.1676 te= -47396.01881019 err= -1.205
**itr=289 neu= -0.0237 moment= 21.1756 te= -47396.01893977 err= -1.597
**itr=290 neu= -0.0536 moment= 21.1765 te= -47396.01921325 err= -1.518
**itr=291 neu= -0.0480 moment= 21.2066 te= -47396.01880132 err= -1.312
**itr=292 neu= -0.0479 moment= 21.2085 te= -47396.01878062 err= -1.327
**itr=293 neu= -0.0590 moment= 21.1762 te= -47396.01879972 err= -1.357
**itr=294 neu= -0.0323 moment= 21.1991 te= -47396.01887614 err= -1.605
**itr=295 neu= -0.0152 moment= 21.2002 te= -47396.01890241 err= -1.817
**itr=296 neu= -0.0131 moment= 21.1765 te= -47396.01866695 err= -1.614
**itr=297 neu= -0.0038 moment= 21.1786 te= -47396.01886853 err= -1.576
**itr=298 neu= 0.0085 moment= 21.1674 te= -47396.01895593 err= -1.737
**itr=299 neu= 4.0376 moment= 23.0749 te= -47395.93502071 err= -0.374
**itr=300 neu= -0.1853 moment= 21.2335 te= -47396.01791473 err= -0.931
**itr=301 neu= -0.3471 moment= 21.2621 te= -47396.01754594 err= -0.819
**itr=302 neu= -0.4183 moment= 21.2735 te= -47396.01785510 err= -0.826
**itr=303 neu= -0.3920 moment= 21.2696 te= -47396.01829435 err= -0.985
**itr=304 neu= -0.2858 moment= 21.2549 te= -47396.01836815 err= -0.891
**itr=305 neu= -0.1562 moment= 21.2357 te= -47396.01859671 err= -1.034
**itr=306 neu= -0.0513 moment= 21.1863 te= -47396.01884549 err= -1.538
**itr=307 neu= 0.0279 moment= 21.1786 te= -47396.01903882 err= -1.585
**itr=308 neu= 0.0606 moment= 21.1571 te= -47396.01895128 err= -1.319
**itr=309 neu= 0.0569 moment= 21.2152 te= -47396.01897022 err= -1.171
**itr=310 neu= 0.0658 moment= 20.9923 te= -47396.01640226 err= -1.418
**itr=311 neu= 0.0630 moment= 21.1739 te= -47396.01882241 err= -1.223
**itr=312 neu= 0.0408 moment= 21.1642 te= -47396.01888012 err= -1.351
**itr=313 neu= 0.0350 moment= 21.0518 te= -47396.01764513 err= -1.602
**itr=314 neu= 1.9504 moment= 23.0977 te= -47396.00165038 err= -0.358
**itr=315 neu= -0.1851 moment= 21.2348 te= -47396.01803281 err= -0.944
**itr=316 neu= -0.3474 moment= 21.2676 te= -47396.01683242 err= -0.762
**itr=317 neu= -0.4310 moment= 21.2803 te= -47396.01746253 err= -0.787
**itr=318 neu= -0.4197 moment= 21.2762 te= -47396.01821191 err= -0.971
**itr=319 neu= 3.6954 moment= 24.4110 te= -47395.91671924 err= -0.223
**itr=320 neu= -0.4607 moment= 21.2903 te= -47396.01469823 err= -0.623
**itr=321 neu= -0.5005 moment= 21.3055 te= -47396.01165178 err= -0.532
**itr=322 neu= -0.4827 moment= 21.3123 te= -47396.01451131 err= -0.613
**itr=323 neu= -0.4042 moment= 21.3050 te= -47396.01733258 err= -0.874
**itr=324 neu= -0.2660 moment= 21.2765 te= -47396.01738685 err= -0.777
**itr=325 neu= -0.1200 moment= 21.2251 te= -47396.01777286 err= -0.855
**itr=326 neu= -0.0083 moment= 21.1824 te= -47396.01867755 err= -1.122
**itr=327 neu= 0.0617 moment= 21.2578 te= -47396.01875601 err= -0.919
**itr=328 neu= 0.1149 moment= 21.2722 te= -47396.01863481 err= -0.928
**itr=329 neu= 0.0660 moment= 21.1442 te= -47396.01874388 err= -1.060
**itr=330 neu= 0.0385 moment= 21.1648 te= -47396.01887846 err= -1.171
**itr=331 neu= 0.0109 moment= 21.1742 te= -47396.01887126 err= -1.264
**itr=332 neu= -0.0373 moment= 21.8763 te= -47396.01668234 err= -0.718
**itr=333 neu= -0.1116 moment= 21.2339 te= -47396.01865019 err= -1.369
**itr=334 neu= -0.1394 moment= 21.2282 te= -47396.01853117 err= -1.127
**itr=335 neu= -0.1554 moment= 21.2301 te= -47396.01854916 err= -1.121
**itr=336 neu= -0.1449 moment= 21.2238 te= -47396.01867170 err= -1.229
**itr=337 neu= -0.1104 moment= 21.2166 te= -47396.01876660 err= -1.358
**itr=338 neu= -0.0740 moment= 21.1805 te= -47396.01882213 err= -1.431
**itr=339 neu= -0.0291 moment= 21.1848 te= -47396.01890933 err= -1.734
**itr=340 neu= 0.0005 moment= 21.1770 te= -47396.01894364 err= -1.584
**itr=341 neu= 0.0238 moment= 21.1763 te= -47396.01897670 err= -1.480
**itr=342 neu= 6.0671 moment= 23.2918 te= -47395.88017148 err= -0.321
**itr=343 neu= -0.2104 moment= 21.2321 te= -47396.02035362 err= -1.122
**itr=344 neu= -0.3770 moment= 21.2638 te= -47396.02010105 err= -0.915
**itr=345 neu= -0.4302 moment= 21.2764 te= -47396.01735882 err= -0.790
**itr=346 neu= -0.3972 moment= 21.2752 te= -47396.01809047 err= -0.912
**itr=347 neu= -0.2977 moment= 21.2596 te= -47396.01823998 err= -0.928
**itr=348 neu= -0.1727 moment= 21.2302 te= -47396.01836212 err= -0.951
**itr=349 neu= -0.0724 moment= 21.2826 te= -47396.01847955 err= -1.226
**itr=350 neu= 0.0113 moment= 21.1958 te= -47396.01886079 err= -1.651
*** no convergence
interval=350 cpu time= 30287.96 sec
sdftyp=mjw reltyp=sra dmpc= 0.01500
Ce Fe1_4 Fe2_4 Fe3_4
itr=350 neu 0.0113 chr,spn101.1600 21.1958 intc,ints 15.7709 -0.3534
rms err= -1.651 -2.034 -2.458 -2.533 -2.404 -1.673
-2.093 -2.031 -2.264 -2.404
ef= 0.7010141 0.7088589 def= -2.4803244 160.1074643
total energy= -47396.0188608







*** type-Ce Ce (z= 58.0) ***
core charge in the muffin-tin sphere =48.9910071
valence charge in the cell (spin up ) = 0.16429(s) 3.04822(p) 0.66795(d) 0.13801(f)
valence charge in the cell (spin down) = 0.17455(s) 3.11359(p) 0.84266(d) 0.13606(f)
total charge= 57.27634 valence charge (up/down)= 4.01847 4.26686
spin moment= -0.24839 orbital moment= 0.00000

core level (spin up )
-2953.1859856 Ry(1s) -471.6671467 Ry(2s) -422.4080754 Ry(2p)
-100.4855190 Ry(3s) -84.8313283 Ry(3p) -62.5580159 Ry(3d)
-19.2655450 Ry(4s) -14.1556795 Ry(4p) -6.8059826 Ry(4d)
-1.7371981 Ry(5s) -0.4871294 Ry(5p)* 0.2023070 Ry(4f)
core level (spin down)
-2953.1784667 Ry(1s) -471.6592730 Ry(2s) -422.4003893 Ry(2p)
-100.4575012 Ry(3s) -84.8035040 Ry(3p) -62.5344987 Ry(3d)
-19.2027939 Ry(4s) -14.0926309 Ry(4p) -6.7432360 Ry(4d)
-1.7021832 Ry(5s) -0.4632476 Ry(5p)*

hyperfine field of Ce
-101.781 KG (core= 94.204 KG valence= -195.984 KG )
core contribution
4.160 KG(1s) -19.982 KG(2s) -307.898 KG(3s) -50.390 KG(4s)
468.314 KG(5s)

charge density at the nucleus
378027.1718 (core= 377990.9546 valence= 21.4180 )
core contribution
326494.8720(1s) 40770.4462(2s) 8422.4748(3s) 1959.4447(4s)
343.7168(5s)



*** type-Fe1 Fe (z= 26.0) ***
core charge in the muffin-tin sphere =17.9776611
valence charge in the cell (spin up ) = 0.16991(s) 0.15108(p) 4.27655(d)
valence charge in the cell (spin down) = 0.16597(s) 0.16540(p) 1.70176(d)
total charge= 24.60834 valence charge (up/down)= 4.59755 2.03313
spin moment= 2.56442 orbital moment= 0.00000

core level (spin up )
-511.8915102 Ry(1s) -58.8968816 Ry(2s) -50.0682910 Ry(2p)
-5.7235975 Ry(3s) -3.2555851 Ry(3p)
core level (spin down)
-511.8830126 Ry(1s) -58.7861350 Ry(2s) -49.9810117 Ry(2p)
-5.5050809 Ry(3s) -3.0436483 Ry(3p)

hyperfine field of Fe
-238.565 KG (core= -285.177 KG valence= 46.612 KG )
core contribution
-21.546 KG(1s) -587.584 KG(2s) 323.953 KG(3s)

charge density at the nucleus
15004.0975 (core= 14997.4660 valence= 6.4400 )
core contribution
13542.7434(1s) 1269.7574(2s) 184.9652(3s)



*** type-Fe1 Ti (z= 22.0) ***
core charge in the muffin-tin sphere =17.8547242
valence charge in the cell (spin up ) = 0.09175(s) 0.09707(p) 0.71786(d)
valence charge in the cell (spin down) = 0.11128(s) 0.10994(p) 1.28996(d)
total charge= 20.27258 valence charge (up/down)= 0.90668 1.51118
spin moment= -0.60449 orbital moment= 0.00000

core level (spin up )
-355.6709005 Ry(1s) -38.1718776 Ry(2s) -31.4453700 Ry(2p)
-3.4128001 Ry(3s) -1.6962698 Ry(3p)
core level (spin down)
-355.6634724 Ry(1s) -38.1777098 Ry(2s) -31.4483860 Ry(2p)
-3.4454264 Ry(3s) -1.7284717 Ry(3p)

hyperfine field of Ti
-140.652 KG (core= 64.325 KG valence= -204.977 KG )
core contribution
1.001 KG(1s) 72.660 KG(2s) -9.336 KG(3s)

charge density at the nucleus
8441.3244 (core= 8436.4762 valence= 4.7662 )
core contribution
7668.8867(1s) 674.8606(2s) 92.7288(3s)



*** type-Fe2 Fe (z= 26.0) ***
core charge in the muffin-tin sphere =17.9771563
valence charge in the cell (spin up ) = 0.18486(s) 0.15146(p) 3.95621(d)
valence charge in the cell (spin down) = 0.19185(s) 0.17679(p) 2.15300(d)
total charge= 24.79133 valence charge (up/down)= 4.29253 2.52164
spin moment= 1.77089 orbital moment= 0.00000

core level (spin up )
-511.8832325 Ry(1s) -58.8721928 Ry(2s) -50.0472299 Ry(2p)
-5.6882681 Ry(3s) -3.2229467 Ry(3p)
core level (spin down)
-511.8751822 Ry(1s) -58.7927154 Ry(2s) -49.9841712 Ry(2p)
-5.5341640 Ry(3s) -3.0736330 Ry(3p)

hyperfine field of Fe
-247.780 KG (core= -195.494 KG valence= -52.286 KG )
core contribution
-14.743 KG(1s) -410.132 KG(2s) 229.381 KG(3s)

charge density at the nucleus
15004.7056 (core= 14997.2142 valence= 7.3000 )
core contribution
13542.7441(1s) 1269.7526(2s) 184.7175(3s)



*** type-Fe3 Fe (z= 26.0) ***
core charge in the muffin-tin sphere =17.9769888
valence charge in the cell (spin up ) = 0.20397(s) 0.16166(p) 4.04121(d)
valence charge in the cell (spin down) = 0.21049(s) 0.19453(p) 2.13028(d)
total charge= 24.91911 valence charge (up/down)= 4.40683 2.53529
spin moment= 1.87154 orbital moment= 0.00000

core level (spin up )
-511.9115185 Ry(1s) -58.9039353 Ry(2s) -50.0781985 Ry(2p)
-5.7314761 Ry(3s) -3.2672113 Ry(3p)
core level (spin down)
-511.9034570 Ry(1s) -58.8186231 Ry(2s) -50.0106476 Ry(2p)
-5.5664399 Ry(3s) -3.1076123 Ry(3p)

hyperfine field of Fe
-255.954 KG (core= -202.997 KG valence= -52.958 KG )
core contribution
-15.739 KG(1s) -443.413 KG(2s) 256.156 KG(3s)

charge density at the nucleus
15005.1995 (core= 14996.9354 valence= 8.0727 )
core contribution
13542.7377(1s) 1269.7326(2s) 184.4651(3s)





sbtime report
routine 1 2 3 4
count 70000 70000 70000 700
cpu(sec) 8799.48 19457.15 82.57 3.73

cpu used 30294.31 sec

[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