[Re:02] Ni3V no convergence

Posted on : April 26, 2015 (Sun) 19:48:31

by Bin

Hello,Hitoshi,thank you so much for your reply!
You are so kind to remind me the importance of initial potential before the CPA calculations. And I tried to use the input you suggested,but the result didn't converge. Do you have any further suggestion about that? Thank you!
Below is my output file.

26-Apr-2015

OpenMP required stack size: 1452088.
Use the followings command for Linux csh/tcsh:
------------------------------
setenv KMP_STACKSIZE 2M
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 3



data read in
go=go file=data/ni3v-lro
brvtyp=sc a= 6.75000 c/a= 1.00000 b/a= 1.00000
alpha= 90.0 beta= 90.0 gamma= 90.0
edelt= 1.0E-03 ewidth= 1.000 reltyp=nrl sdftyp=vwn magtyp=mag
record=init outtyp=update bzqlty=4 maxitr=200 pmix= 0.01500
ntyp= 2 natm= 4 ncmpx= 4


complex energy mesh
1( -1.0000, 0.0000) 2( -0.9998, 0.0027) 3( -0.9990, 0.0062)
4( -0.9971, 0.0107) 5( -0.9933, 0.0163) 6( -0.9862, 0.0234)
7( -0.9738, 0.0319) 8( -0.9535, 0.0421) 9( -0.9220, 0.0536)
10( -0.8757, 0.0660) 11( -0.8117, 0.0782) 12( -0.7292, 0.0889)
13( -0.6307, 0.0965) 14( -0.5224, 0.0999) 15( -0.4130, 0.0985)
16( -0.3115, 0.0926) 17( -0.2245, 0.0835) 18( -0.1553, 0.0724)
19( -0.1037, 0.0610) 20( -0.0671, 0.0500) 21( -0.0424, 0.0403)
22( -0.0262, 0.0320) 23( -0.0160, 0.0251) 24( -0.0096, 0.0195)
25( -0.0057, 0.0151) 26( -0.0034, 0.0116) 27( -0.0020, 0.0089)
28( -0.0012, 0.0069) 29( -0.0007, 0.0052) 30( -0.0004, 0.0040)
31( -0.0002, 0.0031) 32( -0.0001, 0.0023) 33( -0.0001, 0.0018)
34( 0.0000, 0.0014) 35( 0.0000, 0.0010)

file to be accessed=data/ni3v-lro
rmt( 1)= 1.00000 rmt( 1)= 1.00000
***wrn in chklat...given rmt's conflict; reduced

lattice constant
bravais=sc a= 6.75000 c/a= 1.0000 b/a= 1.0000
alpha= 90.00 beta= 90.00 gamma= 90.00

primitive translation vectors
a=( 1.00000 0.00000 0.00000)
b=( 0.00000 1.00000 0.00000)
c=( 0.00000 0.00000 1.00000)

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

type of site
type=Ni rmt= 0.35355 field= 0.000 lmxtyp= 2
component= 1 anclr= 28. conc= 1.0000
component= 2 anclr= 23. conc= 0.0000
type=V rmt= 0.35355 field= 0.000 lmxtyp= 2
component= 1 anclr= 23. conc= 1.0000
component= 2 anclr= 28. conc= 0.0000

atoms in the unit cell
position= 0.00000000 0.00000000 0.00000000 type=V
position= 0.50000000 0.50000000 0.00000000 type=Ni
position= 0.50000000 0.00000000 0.50000000 type=Ni
position= 0.00000000 0.50000000 0.50000000 type=Ni

***msg in spmain...new ew, ez generated
ew= 0.19997 ez= 0.70300

preta= 0.28209 eta= 0.28209

symop E C4*3 C2*3 C4^3*3 C3*4 C3^2*4 C2'*6
g 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
u 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1

last= 243 np= 27 nt= 275 nrpt= 251 nk= 35 nd= 13

itr= 1 rms error = 0.455
itr= 2 rms error = -0.218
itr= 3 rms error = -0.727
itr= 4 rms error = -1.001
itr= 5 rms error = -1.720
itr= 6 rms error = -1.729
itr= 7 rms error = -2.301
itr= 8 rms error = -3.096
itr= 9 rms error = -3.386
itr= 10 rms error = -3.501
itr= 11 rms error = -4.377
itr= 12 rms error = -4.413
itr= 13 rms error = -5.048
itr= 14 rms error = -5.629
itr= 15 rms error = -6.068
interval= 15 cpu time= 0.00 sec

nl cnf energy
-----------------------------------
1s 2.000 -595.8142
2s 2.000 -70.7051
2p 6.000 -61.8163
3s 2.000 -7.9863
3p 6.000 -5.2730
3d 8.000 -0.7806
4s 2.000 -0.5252



itr= 1 rms error = -0.194
itr= 2 rms error = -0.783
itr= 3 rms error = -1.484
itr= 4 rms error = -2.140
itr= 5 rms error = -2.300
itr= 6 rms error = -2.611
itr= 7 rms error = -2.973
itr= 8 rms error = -3.553
itr= 9 rms error = -3.733
itr= 10 rms error = -4.600
itr= 11 rms error = -4.822
itr= 12 rms error = -5.703
itr= 13 rms error = -5.986
itr= 14 rms error = -6.266
interval= 14 cpu time= 0.00 sec

nl cnf energy
-----------------------------------
1s 2.000 -390.5130
2s 2.000 -43.7046
2p 6.000 -36.9437
3s 2.000 -5.1306
3p 6.000 -3.2974
3d 3.000 -0.4831
4s 2.000 -0.4383



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= 23
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= 23
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= 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

***** self-consistent iteration starts *****
Ni_3 V
itr= 1 neu= -1.1397 moment= 0.0036 te= -10918.27937245 err= 1.589
itr= 2 neu= -1.1226 moment= -0.0385 te= -10918.80731302 err= 1.171
itr= 3 neu= -1.0688 moment= 0.0862 te= -10919.46528599 err= 1.144
itr= 4 neu= 2.9918 moment= 0.4923 te= -10919.29062087 err= 0.973
itr= 5 neu= 5.2980 moment= 0.9311 te= -10917.96593894 err= 0.977
itr= 6 neu= 4.6266 moment= 0.1950 te= -10919.15084744 err= 0.513
itr= 7 neu= 2.7542 moment= 1.4077 te= -10919.34028258 err= 1.167
itr= 8 neu= 0.3065 moment= 0.8941 te= -10919.31360579 err= 0.817
itr= 9 neu= -0.4491 moment= 1.0033 te= -10919.29229103 err= 0.697
itr= 10 neu= -0.5277 moment= 1.0518 te= -10919.30927577 err= 0.469
itr= 11 neu= -0.2832 moment= 1.0794 te= -10919.33170526 err= 0.542
itr= 12 neu= -0.0519 moment= 1.0891 te= -10919.33703983 err= 0.517
itr= 13 neu= 0.1262 moment= 1.0991 te= -10919.33385621 err= -0.017
itr= 14 neu= 0.1647 moment= 1.1028 te= -10919.33306118 err= 0.249
itr= 15 neu= 0.1108 moment= 1.1027 te= -10919.33532465 err= 0.103
itr= 16 neu= 0.0199 moment= 1.1013 te= -10919.33711551 err= -0.066
itr= 17 neu= -0.0683 moment= 1.0995 te= -10919.33730535 err= 0.027
itr= 18 neu= -0.1108 moment= 1.0977 te= -10919.33707823 err= -0.467
itr= 19 neu= -0.1140 moment= 1.0972 te= -10919.33716802 err= -0.337
itr= 20 neu= -0.0928 moment= 1.0977 te= -10919.33742169 err= -0.748
itr= 21 neu= -0.0617 moment= 1.0982 te= -10919.33754732 err= -0.537
itr= 22 neu= -0.0348 moment= 1.0985 te= -10919.33756919 err= -0.588
itr= 23 neu= -0.0191 moment= 1.0986 te= -10919.33758821 err= -0.745
itr= 24 neu= -0.0137 moment= 1.0986 te= -10919.33763265 err= -0.815
itr= 25 neu= -0.0143 moment= 1.0985 te= -10919.33767670 err= -1.270
itr= 26 neu= -0.0165 moment= 1.0984 te= -10919.33770391 err= -1.130
itr= 27 neu= -0.0177 moment= 1.0983 te= -10919.33772006 err= -1.137
itr= 28 neu= -0.0169 moment= 1.0983 te= -10919.33773415 err= -1.780
itr= 29 neu= -0.0147 moment= 1.0983 te= -10919.33774779 err= -1.364
itr= 30 neu= -0.0121 moment= 1.0983 te= -10919.33775947 err= -1.437
itr= 31 neu= -0.0101 moment= 1.0983 te= -10919.33776886 err= -1.660
itr= 32 neu= -0.0089 moment= 1.0982 te= -10919.33777711 err= -1.772
itr= 33 neu= -0.0085 moment= 1.0982 te= -10919.33778501 err= -2.144
itr= 34 neu= -0.0084 moment= 1.0982 te= -10919.33779257 err= -1.814
itr= 35 neu= -0.0084 moment= 1.0982 te= -10919.33779958 err= -2.038
itr= 36 neu= -0.0082 moment= 1.0982 te= -10919.33780602 err= -1.927
itr= 37 neu= -0.0077 moment= 1.0981 te= -10919.33781195 err= -1.945
itr= 38 neu= -0.0070 moment= 1.0982 te= -10919.33781744 err= -2.062
itr= 39 neu= -0.0063 moment= 1.0982 te= -10919.33782250 err= -2.217
itr= 40 neu= -0.0057 moment= 1.0982 te= -10919.33782718 err= -2.321
itr= 41 neu= -0.0052 moment= 1.0982 te= -10919.33783152 err= -2.336
itr= 42 neu= -0.0049 moment= 1.0982 te= -10919.33783556 err= -2.303
itr= 43 neu= -0.0046 moment= 1.0982 te= -10919.33783933 err= -2.285
itr= 44 neu= -0.0044 moment= 1.0982 te= -10919.33784284 err= -2.311
itr= 45 neu= -0.0042 moment= 1.0982 te= -10919.33784612 err= -2.377
itr= 46 neu= -0.0040 moment= 1.0982 te= -10919.33784918 err= -2.459
itr= 47 neu= -0.0037 moment= 1.0982 te= -10919.33785203 err= -2.525
itr= 48 neu= -0.0034 moment= 1.0982 te= -10919.33785467 err= -2.561
itr= 49 neu= -0.0031 moment= 1.0982 te= -10919.33785712 err= -2.578
itr= 50 neu= -0.0028 moment= 1.0982 te= -10919.33785939 err= -2.594
itr= 51 neu= -0.0026 moment= 1.0982 te= -10919.33786149 err= -2.624
itr= 52 neu= -0.0024 moment= 1.0982 te= -10919.33786343 err= -2.667
itr= 53 neu= -0.0022 moment= 1.0982 te= -10919.33786522 err= -2.717
itr= 54 neu= -0.0020 moment= 1.0982 te= -10919.33786688 err= -2.763
itr= 55 neu= -0.0019 moment= 1.0982 te= -10919.33786841 err= -2.801
itr= 56 neu= -0.0018 moment= 1.0982 te= -10919.33786982 err= -2.832
itr= 57 neu= -0.0016 moment= 1.0982 te= -10919.33787114 err= -2.861
itr= 58 neu= -0.0015 moment= 1.0982 te= -10919.33787235 err= -2.894
itr= 59 neu= -0.0014 moment= 1.0982 te= -10919.33787349 err= -2.930
itr= 60 neu= -0.0013 moment= 1.0982 te= -10919.33787454 err= -2.968
itr= 61 neu= -0.0012 moment= 1.0982 te= -10919.33787552 err= -3.005
itr= 62 neu= -0.0012 moment= 1.0982 te= -10919.33787652 err= -3.045
itr= 63 neu= -0.0011 moment= 1.0982 te= -10919.33787752 err= -3.086
itr= 64 neu= -0.0010 moment= 1.0981 te= -10919.33787848 err= -3.128
itr= 65 neu= -0.0009 moment= 1.0981 te= -10919.33787940 err= -3.172
itr= 66 neu= -0.0009 moment= 1.0981 te= -10919.33788028 err= -3.219
itr= 67 neu= -0.0008 moment= 1.0981 te= -10919.33788110 err= -3.270
itr= 68 neu= -0.0007 moment= 1.0981 te= -10919.33788186 err= -3.321
itr= 69 neu= -0.0006 moment= 1.0982 te= -10919.33788256 err= -3.373
itr= 70 neu= -0.0006 moment= 1.0982 te= -10919.33788320 err= -3.425
itr= 71 neu= -0.0005 moment= 1.0982 te= -10919.33788379 err= -3.476
itr= 72 neu= -0.0004 moment= 1.0982 te= -10919.33788432 err= -3.528
itr= 73 neu= -0.0004 moment= 1.0982 te= -10919.33788479 err= -3.581
itr= 74 neu= -0.0003 moment= 1.0982 te= -10919.33788522 err= -3.634
itr= 75 neu= -0.0003 moment= 1.0982 te= -10919.33788560 err= -3.688
itr= 76 neu= -0.0003 moment= 1.0982 te= -10919.33788595 err= -3.742
itr= 77 neu= -0.0002 moment= 1.0982 te= -10919.33788625 err= -3.794
itr= 78 neu= -0.0002 moment= 1.0982 te= -10919.33788653 err= -3.846
itr= 79 neu= -0.0002 moment= 1.0982 te= -10919.33788678 err= -3.897
itr= 80 neu= -0.0002 moment= 1.0982 te= -10919.33788700 err= -3.948
itr= 81 neu= -0.0002 moment= 1.0982 te= -10919.33788720 err= -4.000
itr= 82 neu= -0.0001 moment= 1.0982 te= -10919.33788738 err= -4.053
itr= 83 neu= -0.0001 moment= 1.0982 te= -10919.33788755 err= -4.106
itr= 84 neu= -0.0001 moment= 1.0982 te= -10919.33788770 err= -4.160
itr= 85 neu= -0.0001 moment= 1.0982 te= -10919.33788784 err= -4.215
itr= 86 neu= -0.0001 moment= 1.0982 te= -10919.33788796 err= -4.270
itr= 87 neu= -0.0001 moment= 1.0982 te= -10919.33788807 err= -4.326
itr= 88 neu= -0.0001 moment= 1.0982 te= -10919.33788817 err= -4.382
itr= 89 neu= -0.0001 moment= 1.0982 te= -10919.33788825 err= -4.440
itr= 90 neu= -0.0001 moment= 1.0982 te= -10919.33788833 err= -4.497
itr= 91 neu= 0.0000 moment= 1.0982 te= -10919.33788840 err= -4.552
itr= 92 neu= 0.0000 moment= 1.0982 te= -10919.33788846 err= -4.608
itr= 93 neu= 0.0000 moment= 1.0982 te= -10919.33788851 err= -4.663
itr= 94 neu= 0.0000 moment= 1.0982 te= -10919.33788856 err= -4.716
itr= 95 neu= 0.0000 moment= 1.0982 te= -10919.33788860 err= -4.768
itr= 96 neu= 0.0000 moment= 1.0982 te= -10919.33788864 err= -4.822
itr= 97 neu= 0.0000 moment= 1.0982 te= -10919.33788867 err= -4.875
itr= 98 neu= 0.0000 moment= 1.0982 te= -10919.33788870 err= -4.928
itr= 99 neu= 0.0000 moment= 1.0982 te= -10919.33788873 err= -4.981
itr=100 neu= 0.0000 moment= 1.0982 te= -10919.33788875 err= -5.035
itr=101 neu= 0.0000 moment= 1.0982 te= -10919.33788877 err= -5.089
itr=102 neu= 0.0000 moment= 1.0982 te= -10919.33788879 err= -5.145
itr=103 neu= 0.0000 moment= 1.0982 te= -10919.33788880 err= -5.201
itr=104 neu= 0.0000 moment= 1.0982 te= -10919.33788882 err= -5.257
itr=105 neu= 0.0000 moment= 1.0982 te= -10919.33788883 err= -5.315
itr=106 neu= 0.0000 moment= 1.0982 te= -10919.33788884 err= -5.374
itr=107 neu= 0.0000 moment= 1.0982 te= -10919.33788885 err= -5.435
itr=108 neu= 0.0000 moment= 1.0982 te= -10919.33788886 err= -5.494
itr=109 neu= 0.0000 moment= 1.0982 te= -10919.33788886 err= -5.555
itr=110 neu= 0.0000 moment= 1.0982 te= -10919.33788887 err= -5.618
itr=111 neu= 0.0000 moment= 1.0982 te= -10919.33788888 err= -5.681
itr=112 neu= 0.0000 moment= 1.0982 te= -10919.33788888 err= -5.745
itr=113 neu= 0.0000 moment= 1.0982 te= -10919.33788888 err= -5.808
itr=114 neu= 0.0000 moment= 1.0982 te= -10919.33788889 err= -5.873
itr=115 neu= 0.0000 moment= 1.0982 te= -10919.33788889 err= -5.939
itr=116 neu= 0.0000 moment= 1.0982 te= -10919.33788889 err= -6.007
interval=116 cpu time= 185.21 sec
sdftyp=vwn reltyp=nrl dmpc= 0.01500
Ni_3 V
itr=116 neu 0.0000 chr,spn 35.0000 1.0982 intc,ints 2.9964 0.0574
rms err= -6.064 -6.094 -6.071 -6.007 -6.066 -6.095
-6.073 -6.008
ef= 0.7209014 0.7149503 def= 93.8351664 1.7837440
total energy= -10919.3378889







*** type-Ni Ni (z= 28.0) ***
core charge in the muffin-tin sphere =17.9940672
valence charge in the cell (spin up ) = 0.25504(s) 0.26735(p) 4.22566(d)
valence charge in the cell (spin down) = 0.25764(s) 0.25725(p) 4.19497(d)
total charge= 27.45198 valence charge (up/down)= 4.74806 4.70986
spin moment= 0.03820 orbital moment= 0.00000

core level (spin up )
-594.4185197 Ry(1s) -69.2990747 Ry(2s) -60.4117576 Ry(2p)
-6.5863111 Ry(3s) -3.8785829 Ry(3p)
core level (spin down)
-594.4243954 Ry(1s) -69.3031534 Ry(2s) -60.4162575 Ry(2p)
-6.5891651 Ry(3s) -3.8815361 Ry(3p)

hyperfine field of Ni
-23.924 KG (core= -2.954 KG valence= -20.971 KG )
core contribution
-1.015 KG(1s) -9.730 KG(2s) 7.792 KG(3s)

charge density at the nucleus
14828.2656 (core= 14822.1123 valence= 6.1532 )
core contribution
13397.0335(1s) 1243.2810(2s) 181.7978(3s)



*** type-Ni V (z= 23.0) ***
core charge in the muffin-tin sphere =17.9317802
valence charge in the cell (spin up ) = 0.17365(s) 0.18255(p) 1.44012(d)
valence charge in the cell (spin down) = 0.17929(s) 0.18024(p) 2.05244(d)
total charge= 22.14008 valence charge (up/down)= 1.79632 2.41198
spin moment= -0.61566 orbital moment= 0.00000

core level (spin up )
-389.1785867 Ry(1s) -42.3510378 Ry(2s) -35.5929469 Ry(2p)
-3.8016101 Ry(3s) -1.9836138 Ry(3p)
core level (spin down)
-389.1845064 Ry(1s) -42.3735974 Ry(2s) -35.6116743 Ry(2p)
-3.8495811 Ry(3s) -2.0304443 Ry(3p)

hyperfine field of V
10.606 KG (core= 56.105 KG valence= -45.499 KG )
core contribution
1.700 KG(1s) 86.536 KG(2s) -32.131 KG(3s)

charge density at the nucleus
8116.6952 (core= 8111.5242 valence= 5.1710 )
core contribution
7376.9706(1s) 645.1061(2s) 89.4475(3s)



*** type-V V (z= 23.0) ***
core charge in the muffin-tin sphere =17.9390771
valence charge in the cell (spin up ) = 0.16226(s) 0.17202(p) 1.98249(d)
valence charge in the cell (spin down) = 0.15908(s) 0.16340(p) 1.06935(d)
total charge= 21.64769 valence charge (up/down)= 2.31678 1.39184
spin moment= 0.92494 orbital moment= 0.00000

core level (spin up )
-389.2808234 Ry(1s) -42.4926357 Ry(2s) -35.7279042 Ry(2p)
-3.9302161 Ry(3s) -2.1014993 Ry(3p)
core level (spin down)
-389.2866843 Ry(1s) -42.4719642 Ry(2s) -35.7132919 Ry(2p)
-3.8701596 Ry(3s) -2.0431556 Ry(3p)

hyperfine field of V
-62.096 KG (core= -86.529 KG valence= 24.433 KG )
core contribution
-4.085 KG(1s) -137.751 KG(2s) 55.307 KG(3s)

charge density at the nucleus
8116.9745 (core= 8112.3852 valence= 4.5893 )
core contribution
7376.8719(1s) 645.0701(2s) 90.4431(3s)



*** type-V Ni (z= 28.0) ***
core charge in the muffin-tin sphere =17.9943072
valence charge in the cell (spin up ) = 0.20528(s) 0.20695(p) 3.82126(d)
valence charge in the cell (spin down) = 0.21074(s) 0.20491(p) 4.42472(d)
total charge= 27.06817 valence charge (up/down)= 4.23349 4.84037
spin moment= -0.60688 orbital moment= 0.00000

core level (spin up )
-594.3685704 Ry(1s) -69.2318156 Ry(2s) -60.3484600 Ry(2p)
-6.4932463 Ry(3s) -3.7835298 Ry(3p)
core level (spin down)
-594.3749285 Ry(1s) -69.2670290 Ry(2s) -60.3766382 Ry(2p)
-6.5506894 Ry(3s) -3.8396139 Ry(3p)

hyperfine field of Ni
22.347 KG (core= 63.422 KG valence= -41.075 KG )
core contribution
7.293 KG(1s) 156.451 KG(2s) -100.323 KG(3s)

charge density at the nucleus
14827.3478 (core= 14822.5895 valence= 4.7583 )
core contribution
13397.0544(1s) 1243.3042(2s) 182.2309(3s)





sbtime report
routine 1 2 3 4
count 8119 8105 8120 232
cpu(sec) 451.20 366.02 15.18 2.85


OpenMP required stack size: 1452088.
Use the followings command for Linux csh/tcsh:
------------------------------
setenv KMP_STACKSIZE 2M
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 3



data read in
go=go file=data/ni3v-lro
brvtyp=sc a= 6.75000 c/a= 1.00000 b/a= 1.00000
alpha= 90.0 beta= 90.0 gamma= 90.0
edelt= 1.0E-03 ewidth= 1.000 reltyp=nrl sdftyp=vwn magtyp=mag
record=2nd outtyp=update bzqlty=4 maxitr=200 pmix= 0.02300
ntyp= 2 natm= 4 ncmpx= 4


complex energy mesh
1( -1.0000, 0.0000) 2( -0.9998, 0.0027) 3( -0.9990, 0.0062)
4( -0.9971, 0.0107) 5( -0.9933, 0.0163) 6( -0.9862, 0.0234)
7( -0.9738, 0.0319) 8( -0.9535, 0.0421) 9( -0.9220, 0.0536)
10( -0.8757, 0.0660) 11( -0.8117, 0.0782) 12( -0.7292, 0.0889)
13( -0.6307, 0.0965) 14( -0.5224, 0.0999) 15( -0.4130, 0.0985)
16( -0.3115, 0.0926) 17( -0.2245, 0.0835) 18( -0.1553, 0.0724)
19( -0.1037, 0.0610) 20( -0.0671, 0.0500) 21( -0.0424, 0.0403)
22( -0.0262, 0.0320) 23( -0.0160, 0.0251) 24( -0.0096, 0.0195)
25( -0.0057, 0.0151) 26( -0.0034, 0.0116) 27( -0.0020, 0.0089)
28( -0.0012, 0.0069) 29( -0.0007, 0.0052) 30( -0.0004, 0.0040)
31( -0.0002, 0.0031) 32( -0.0001, 0.0023) 33( -0.0001, 0.0018)
34( 0.0000, 0.0014) 35( 0.0000, 0.0010)

file to be accessed=data/ni3v-lro
rmt( 1)= 1.00000 rmt( 1)= 1.00000
***wrn in chklat...given rmt's conflict; reduced

lattice constant
bravais=sc a= 6.75000 c/a= 1.0000 b/a= 1.0000
alpha= 90.00 beta= 90.00 gamma= 90.00

primitive translation vectors
a=( 1.00000 0.00000 0.00000)
b=( 0.00000 1.00000 0.00000)
c=( 0.00000 0.00000 1.00000)

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

type of site
type=Ni rmt= 0.35355 field= 0.000 lmxtyp= 2
component= 1 anclr= 28. conc= 0.9850
component= 2 anclr= 23. conc= 0.0150
type=V rmt= 0.35355 field= 0.000 lmxtyp= 2
component= 1 anclr= 23. conc= 0.9550
component= 2 anclr= 28. conc= 0.0450

atoms in the unit cell
position= 0.00000000 0.00000000 0.00000000 type=V
position= 0.50000000 0.50000000 0.00000000 type=Ni
position= 0.50000000 0.00000000 0.50000000 type=Ni
position= 0.00000000 0.50000000 0.50000000 type=Ni

ew= 0.19997 ez= 0.70300

preta= 0.28209 eta= 0.28209

symop E C4*3 C2*3 C4^3*3 C3*4 C3^2*4 C2'*6
g 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
u 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1

last= 243 np= 27 nt= 275 nrpt= 251 nk= 35 nd= 13

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= 23
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= 23
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= 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

***** self-consistent iteration starts *****
Ni_3 V
**itr= 1 neu= 0.2675 moment= 0.6960 te= -10919.36216372 err= 0.112
**itr= 2 neu= 0.7624 moment= -0.5286 te= -10919.93034186 err= 0.282
*itr= 3 neu= 0.2532 moment= 0.4152 te= -10921.14668403 err= 1.069
*itr= 4 neu= 2.0824 moment= -0.5855 te= -10918.95055508 err= 0.769
*itr= 5 neu= 4.4443 moment= 1.0571 te= -10919.19737184 err= 0.702
itr= 6 neu= 3.7244 moment= 2.4620 te= -10919.27669275 err= 0.394
**itr= 7 neu= 1.8342 moment= 0.8560 te= -10919.29268162 err= 0.274
**itr= 8 neu= 0.8002 moment= 2.1633 te= -10919.13187837 err= 0.523
* itr= 9 neu= -0.7835 moment= 0.7278 te= -10919.26368551 err= 0.591
itr= 10 neu= -1.3730 moment= 0.0577 te= -10919.04624712 err= 1.150
*itr= 11 neu= -1.0813 moment= 0.2616 te= -10919.25906841 err= 0.934
*itr= 12 neu= -0.8762 moment= 0.4369 te= -10919.27255796 err= 0.848
*itr= 13 neu= -0.5078 moment= 0.5067 te= -10919.21684240 err= 0.454
itr= 14 neu= -0.2446 moment= 0.4421 te= -10919.11261497 err= 1.125
itr= 15 neu= -0.0566 moment= 0.4174 te= -10919.28077215 err= 0.757
*itr= 16 neu= 0.2500 moment= 0.4699 te= -10919.26577251 err= 0.762
* itr= 17 neu= 0.7514 moment= 0.8021 te= -10919.32730754 err= 0.116
* itr= 18 neu= 0.9180 moment= 0.9636 te= -10919.21117273 err= 1.026
* itr= 19 neu= 0.8194 moment= 0.7932 te= -10919.31049751 err= 0.663
* itr= 20 neu= 0.6162 moment= 0.6889 te= -10919.30571532 err= 0.700
**itr= 21 neu= 0.3091 moment= 0.6767 te= -10919.43353063 err= 0.419
* itr= 22 neu= -0.1487 moment= 0.7182 te= -10919.27489634 err= 0.949
**itr= 23 neu= -5.7042 moment= 0.7071 te= -10922.46894245 err= 1.281
* itr= 24 neu= 0.2916 moment= 0.8220 te= -10918.89085679 err= 1.173
*itr= 25 neu= 0.2892 moment= 0.9701 te= -10918.84459598 err= 0.943
*itr= 26 neu= -0.0665 moment= 0.8574 te= -10919.29119553 err= 0.535
*itr= 27 neu= -0.4019 moment= 0.7074 te= -10919.30368954 err= 0.617
*itr= 28 neu= -0.5018 moment= -0.8618 te= -10919.17142559 err= 0.240
itr= 29 neu= -0.2894 moment= 0.5629 te= -10919.31200618 err= -0.108
*itr= 30 neu= 0.1327 moment= 0.4450 te= -10919.32438816 err= 0.145
itr= 31 neu= 0.3657 moment= 0.5103 te= -10919.31135724 err= 0.183
* itr= 32 neu= 0.2260 moment= 0.5273 te= -10919.31720101 err= -0.258
* itr= 33 neu= -0.0297 moment= 0.5889 te= -10919.32708153 err= -0.139
* itr= 34 neu= -0.2237 moment= 0.6163 te= -10919.32506534 err= -0.684
**itr= 35 neu= -0.3072 moment= 0.6156 te= -10919.32780702 err= -0.336
*itr= 36 neu= -0.3192 moment= 0.6331 te= -10919.33419070 err= -0.221
*itr= 37 neu= -0.3236 moment= 0.5887 te= -10919.06297710 err= 0.800
itr= 38 neu= 1.7338 moment= 1.4484 te= -10919.32359499 err= 0.506
itr= 39 neu= 2.8693 moment= 1.8422 te= -10919.36012666 err= 0.260
itr= 40 neu= 2.4787 moment= 2.8595 te= -10919.37579573 err= -0.172
*itr= 41 neu= 2.1042 moment= 0.8775 te= -10919.32327178 err= 0.416
*itr= 42 neu= 1.1491 moment= 0.9663 te= -10919.32429023 err= 0.076
itr= 43 neu= -0.1366 moment= 0.8751 te= -10919.31105071 err= 0.418
itr= 44 neu= -0.9175 moment= 0.4975 te= -10919.06909626 err= 1.168
*itr= 45 neu= -1.3234 moment= 0.4064 te= -10917.37731499 err= 1.639
* itr= 46 neu= -0.8952 moment= 0.4721 te= -10919.23471385 err= 1.035
* itr= 47 neu= -0.6165 moment= 0.5327 te= -10919.18088079 err= 1.021
* itr= 48 neu= -0.0275 moment= 0.5540 te= -10919.20842121 err= 0.994
* itr= 49 neu= 0.4335 moment= 0.5737 te= -10919.18571223 err= 0.904
* itr= 50 neu= 0.8509 moment= 0.7011 te= -10919.26452554 err= 0.812
* itr= 51 neu= 0.4270 moment= 1.0469 te= -10917.92696537 err= 1.549
*itr= 52 neu= 0.1648 moment= 0.6534 te= -10919.25117382 err= 1.042
**itr= 53 neu= -0.0467 moment= 0.6605 te= -10919.18827133 err= 1.132
**itr= 54 neu= 0.0549 moment= 0.6654 te= -10919.23963674 err= 0.986
* itr= 55 neu= 0.5734 moment= 0.8514 te= -10919.24749355 err= 0.979
**itr= 56 neu= 0.5998 moment= 1.1542 te= -10917.62731751 err= 1.538
*itr= 57 neu= 0.3632 moment= 0.6845 te= -10919.18362918 err= 1.014
*itr= 58 neu= -0.0525 moment= 0.7774 te= -10919.21054589 err= 1.056
**itr= 59 neu= -0.3263 moment= 2.6040 te= -10919.06134903 err= 0.832
* itr= 60 neu= -0.5085 moment= 0.6840 te= -10919.32618250 err= 0.625
**itr= 61 neu= -0.9516 moment= 0.0604 te= -10920.48876742 err= 1.555
**itr= 62 neu= -0.0809 moment= 1.3485 te= -10918.43702193 err= 1.157
*itr= 63 neu= 0.7415 moment= 0.3972 te= -10917.43150031 err= 1.280
*itr= 64 neu= 2.8389 moment= 3.5456 te= -10919.09757121 err= 1.024
* itr= 65 neu= 4.1841 moment= 4.2027 te= -10919.37917081 err= 0.748
* itr= 66 neu= 2.5539 moment= 3.1233 te= -10911.50767543 err= 1.896
* itr= 67 neu= 2.0016 moment= 1.9240 te= -10919.05641763 err= 1.232
**itr= 68 neu= -0.7955 moment= 1.1225 te= -10921.85841073 err= 1.203
* itr= 69 neu= -2.0558 moment= 2.0359 te= -10917.00983709 err= 1.570
* itr= 70 neu= -2.3250 moment= 3.2840 te= -10917.08351828 err= 1.496
**itr= 71 neu= -1.4300 moment= 1.1545 te= -10917.20406488 err= 1.505
**itr= 72 neu= -1.8913 moment= -2.4149 te= -10917.21788714 err= 1.402
* itr= 73 neu= -0.4972 moment= 1.6455 te= -10917.52525893 err= 1.447
* itr= 74 neu= -1.0993 moment= 2.0544 te= -10917.78860923 err= 1.197
*itr= 75 neu= -1.0518 moment= -0.0197 te= -10917.35965851 err= 0.987
*itr= 76 neu= -1.0870 moment= -0.0904 te= -10917.44770849 err= 0.667
*itr= 77 neu= -1.1698 moment= 0.1415 te= -10917.49828452 err= 0.881
**itr= 78 neu= -1.7634 moment= -0.1341 te= -10916.89475469 err= 1.262
**itr= 79 neu= -1.2534 moment= 0.1569 te= -10916.86417190 err= 1.397
**itr= 80 neu= -6.8382 moment= -6.0444 te= -10916.20423921 err= 1.473
**itr= 81 neu= -0.8241 moment= 0.5548 te= -10916.64138455 err= 1.401
**itr= 82 neu= 0.1329 moment= 0.5047 te= -10916.45130032 err= 1.368
* itr= 83 neu= -0.0337 moment= 0.6523 te= -10916.44839807 err= 1.310
* itr= 84 neu= -0.6111 moment= 0.7856 te= -10916.51445275 err= 1.242
**itr= 85 neu= -0.8400 moment= 0.8833 te= -10916.61133452 err= 1.145
**itr= 86 neu= -0.7945 moment= -0.0078 te= -10917.55956477 err= 1.241
**itr= 87 neu= 0.6846 moment= 1.0991 te= -10921.28143212 err= 1.346
itr= 88 neu= -0.1471 moment= 0.8948 te= -10914.37373156 err= 1.434
itr= 89 neu= -0.5737 moment= 0.7813 te= -10915.40328816 err= 1.158
**itr= 90 neu= -0.3618 moment= 0.7060 te= -10916.59974753 err= 0.768
**itr= 91 neu= -0.3534 moment= 0.8141 te= -10916.84362894 err= 1.276
**itr= 92 neu= 2.5438 moment= 2.6163 te= -10916.80051372 err= 0.527
**itr= 93 neu= 3.5325 moment= 3.5806 te= -10916.63461683 err= 0.598
* itr= 94 neu= 3.5901 moment= 3.9256 te= -10916.68703230 err= 0.778
**itr= 95 neu= 2.7380 moment= 3.0727 te= -10915.32484420 err= 0.387
**itr= 96 neu= 2.4899 moment= 2.9635 te= -10916.55593199 err= 0.248
**itr= 97 neu= 0.5898 moment= 3.5913 te= -10916.59571950 err= 0.168
**itr= 98 neu= -1.1762 moment= -0.9037 te= -10916.20987392 err= 0.547
**itr= 99 neu= -0.6915 moment= -2.7698 te= -10917.02504053 err= 0.527
**itr=100 neu= -0.8333 moment= 0.4699 te= -10916.58963781 err= 0.719
**itr=101 neu= -0.0708 moment= -0.5834 te= -10916.61968444 err= 0.433
**itr=102 neu= -0.8169 moment= -1.0514 te= -10916.30166398 err= 0.705
*itr=103 neu= -0.0378 moment= -0.9014 te= -10916.50437485 err= 0.728
**itr=104 neu= -0.3788 moment= -0.0502 te= -10916.42289303 err= 0.708
* itr=105 neu= 0.6540 moment= 2.0839 te= -10918.11509138 err= 1.199
*itr=106 neu= -0.3249 moment= -0.7570 te= -10916.84626117 err= 0.877
*itr=107 neu= -0.8853 moment= -0.1349 te= -10916.33621330 err= 0.852
*itr=108 neu= -0.7431 moment= -0.2113 te= -10916.64537341 err= 0.247
itr=109 neu= -0.9003 moment= -0.2754 te= -10916.57964330 err= 0.785
**itr=110 neu= 0.2657 moment= -1.2682 te= -10918.00340212 err= 1.039
**itr=111 neu= 0.6989 moment= -2.4228 te= -10917.65935095 err= 1.546
**itr=112 neu= 3.9782 moment= -2.8462 te= -10916.13576363 err= 1.184
*itr=113 neu= 3.5433 moment= 0.1793 te= -10914.55369448 err= 1.317
**itr=114 neu= 3.4550 moment= -3.8313 te= -10915.95348457 err= 0.798
**itr=115 neu= 2.9409 moment= 0.3689 te= -10918.23867444 err= 1.095
**itr=116 neu= 3.6915 moment= -4.4201 te= -10916.01976480 err= 1.259
**itr=117 neu= 0.7388 moment= -0.7226 te= -10916.16346819 err= 0.617
**itr=118 neu= 1.5904 moment= 1.9722 te= -10916.12239591 err= 0.923
**itr=119 neu= -1.4537 moment= 5.4214 te= -10914.40383511 err= 1.143
**itr=120 neu= 0.3075 moment= -0.2596 te= -10917.00855825 err= 0.495
**itr=121 neu= 1.5236 moment= 1.0112 te= -10916.32723344 err= 0.267
**itr=122 neu= 1.4429 moment= 1.3359 te= -10916.88377123 err= 0.674
itr=123 neu= 0.7296 moment= 1.1641 te= -10916.55568813 err= 0.238
**itr=124 neu= -0.3455 moment= -0.7400 te= -10916.70722218 err= 0.195
**itr=125 neu= -0.9843 moment= 0.8622 te= -10916.81254138 err= 0.598
**itr=126 neu= -1.2021 moment= 1.5499 te= -10916.70226838 err= 0.600
**itr=127 neu= -0.9483 moment= 1.3851 te= -10916.85014875 err= 0.864
**itr=128 neu= -0.5201 moment= 0.3372 te= -10919.91999208 err= 0.811
**itr=129 neu= -1.6639 moment= -0.8194 te= -10916.31358375 err= 1.280
**itr=130 neu= -1.4098 moment= -2.6288 te= -10915.83392638 err= 0.498
**itr=131 neu= -1.0970 moment= 4.4140 te= -10913.71385244 err= 1.290
**itr=132 neu= -0.5658 moment= -0.4300 te= -10916.39637635 err= 0.693
* itr=133 neu= 0.4412 moment= -0.7165 te= -10916.25725056 err= 1.052
**itr=134 neu= -0.4749 moment= -1.0204 te= -10916.26792118 err= 0.566
**itr=135 neu= -0.6385 moment= -1.0495 te= -10916.90376474 err= 0.630
**itr=136 neu= -1.6510 moment= 1.2693 te= -10917.69075645 err= 0.578
**itr=137 neu= -1.6717 moment= 0.5050 te= -10916.77183068 err= 0.577
**itr=138 neu= -1.0315 moment= 0.0065 te= -10916.32277374 err= 0.461
**itr=139 neu= -1.5440 moment= 3.1741 te= -10916.87034446 err= 0.605
**itr=140 neu= -0.5077 moment= 1.2321 te= -10917.01998822 err= 0.852
**itr=141 neu= -0.9031 moment= -0.9970 te= -10916.94173866 err= 0.781
**itr=142 neu= -0.6617 moment= 2.6871 te= -10916.90320310 err= 0.492
**itr=143 neu= -0.8972 moment= -1.1461 te= -10917.02445485 err= 0.496
**itr=144 neu= -0.7432 moment= 0.5845 te= -10919.02759189 err= 1.105
*itr=145 neu= -0.2640 moment= 0.5556 te= -10916.17207630 err= 1.027
*itr=146 neu= 0.4486 moment= -0.8069 te= -10917.05259707 err= 0.773
**itr=147 neu= 0.1515 moment= -0.4792 te= -10917.21255112 err= 0.566
**itr=148 neu= -0.6830 moment= -0.6544 te= -10916.79244052 err= 0.670
**itr=149 neu= -0.9836 moment= -0.3279 te= -10916.59373236 err= 0.552
**itr=150 neu= -1.0201 moment= -5.2837 te= -10914.01142104 err= 0.609
*itr=151 neu= 0.9644 moment= -0.1487 te= -10916.63156211 err= 0.359
*itr=152 neu= 1.8598 moment= -0.0213 te= -10916.54095373 err= 0.278
*itr=153 neu= 0.2118 moment= -0.0110 te= -10916.57639320 err= 0.348
itr=154 neu= -0.8576 moment= 0.0563 te= -10916.60813333 err= 0.552
**itr=155 neu= -0.2514 moment= 2.1017 te= -10916.70284762 err= 0.606
**itr=156 neu= -0.7160 moment= -0.3092 te= -10916.50876353 err= 0.426
**itr=157 neu= -0.6412 moment= 2.3703 te= -10916.43475537 err= 0.538
**itr=158 neu= -0.0260 moment= -0.8860 te= -10916.84047928 err= 0.468
**itr=159 neu= -0.1076 moment= 1.3022 te= -10916.51752800 err= 0.488
* itr=160 neu= -0.3384 moment= 0.8425 te= -10916.75697773 err= 0.268
**itr=161 neu= -0.5871 moment= 1.2411 te= -10916.69731174 err= 0.473
**itr=162 neu= -0.3085 moment= 1.0497 te= -10916.74723695 err= 0.483
**itr=163 neu= -0.8603 moment= 0.9993 te= -10916.66364510 err= 0.295
**itr=164 neu= -1.1593 moment= 1.6620 te= -10916.53799188 err= 0.780
**itr=165 neu= -0.3814 moment= 0.4785 te= -10916.70555236 err= 0.200
**itr=166 neu= 0.0172 moment= 1.0028 te= -10916.82371694 err= 0.376
**itr=167 neu= 0.5286 moment= 1.2336 te= -10916.60242665 err= 0.157
**itr=168 neu= 0.3947 moment= 0.7683 te= -10916.68123964 err= 0.300
**itr=169 neu= -0.7725 moment= -1.5368 te= -10916.67718211 err= 0.459
**itr=170 neu= -0.6307 moment= 2.4950 te= -10916.27941395 err= 0.979
**itr=171 neu= -6.6399 moment= 9.0605 te= -10870.61907877 err= 1.788
**itr=172 neu= -15.4215 moment= -2.3540 te= -10858.90135309 err= 1.800
*itr=173 neu= -2.9898 moment= 0.6194 te= -10915.86454244 err= 1.512
**itr=174 neu= -0.9617 moment= 1.1886 te= -10914.64781730 err= 1.024
**itr=175 neu= -1.9399 moment= -0.1765 te= -10914.38901077 err= 1.175
**itr=176 neu= -0.8276 moment= -0.3421 te= -10915.88767915 err= 1.003
**itr=177 neu= 2.1154 moment= 0.6102 te= -10916.30294925 err= 0.553
**itr=178 neu= 0.9072 moment= 3.0899 te= -10912.94297942 err= 0.693
**itr=179 neu= -0.1105 moment= -0.6234 te= -10913.76275637 err= 0.990
**itr=180 neu= -0.2172 moment= 0.8080 te= -10916.79222293 err= 0.796
**itr=181 neu= -0.2065 moment= 0.2697 te= -10902.46982028 err= 0.872
**itr=182 neu= 4.5110 moment= 19.8902 te= -10913.87375548 err= 1.305
**itr=183 neu= 4.8564 moment= -2.1305 te= -10915.56916011 err= 1.041
**itr=184 neu= 5.0093 moment= -3.0768 te= -10915.79218589 err= 0.708
**itr=185 neu= 5.3552 moment= -2.1123 te= -10915.99542292 err= 0.715
**itr=186 neu= 5.7113 moment= -0.4201 te= -10914.11224334 err= 0.579
**itr=187 neu= 4.9554 moment= 0.3600 te= -10914.38593385 err= 0.259
**itr=188 neu= 3.6448 moment= 1.5617 te= -10916.13792672 err= 0.794
**itr=189 neu= 2.8333 moment= 0.9051 te= -10916.13505269 err= 1.041
**itr=190 neu= 2.9634 moment= 1.5537 te= -10916.41860682 err= 1.047
**itr=191 neu= 3.3863 moment= 2.9778 te= -10916.65601847 err= 0.796
**itr=192 neu= 3.7224 moment= 3.0141 te= -10917.77753071 err= 0.800
**itr=193 neu= 2.6135 moment= 2.8058 te= -10916.38990392 err= 0.324
**itr=194 neu= 1.7756 moment= 6.6931 te= -10915.11160665 err= 0.924
**itr=195 neu= 1.7734 moment= -2.7394 te= -10916.19386681 err= 0.833
**itr=196 neu= 0.2464 moment= 1.0489 te= -10916.71646794 err= 0.334
**itr=197 neu= -1.0671 moment= 0.8383 te= -10916.44052221 err= 0.631
**itr=198 neu= -1.2768 moment= -1.1035 te= -10916.89814031 err= 0.492
**itr=199 neu= -1.0071 moment=-10.6952 te= -10912.80339627 err= 1.195
**itr=200 neu= -0.9001 moment= 0.3946 te= -10916.03991015 err= 1.155
*** no convergence
interval=200 cpu time= 12248.67 sec
sdftyp=vwn reltyp=nrl dmpc= 0.02300
Ni_3 V
itr=200 neu -0.9001 chr,spn 35.0000 0.3946 intc,ints 2.2002 -0.2008
rms err= -0.184 1.152 0.271 -0.382 -0.149 1.155
0.262 -0.390
ef= 0.5937419 0.6279807 def= 26.1966889 19.8948584
total energy= -10916.0399102







*** type-Ni Ni (z= 28.0) ***
core charge in the muffin-tin sphere =17.9941689
valence charge in the cell (spin up ) = 0.41400(s) 0.25220(p) 4.25097(d)
valence charge in the cell (spin down) = 0.25421(s) 0.25526(p) 4.27463(d)
total charge= 27.69544 valence charge (up/down)= 4.91717 4.78410
spin moment= 0.13307 orbital moment= 0.00000

core level (spin up )
-594.5823307 Ry(1s) -69.4438347 Ry(2s) -60.5600098 Ry(2p)
-6.7031518 Ry(3s) -3.9958293 Ry(3p)
core level (spin down)
-594.5485101 Ry(1s) -69.4173954 Ry(2s) -60.5318284 Ry(2p)
-6.6833325 Ry(3s) -3.9757784 Ry(3p)

hyperfine field of Ni
1107.442 KG (core= 21.616 KG valence= 1085.826 KG )
core contribution
3.241 KG(1s) 40.055 KG(2s) -21.681 KG(3s)

charge density at the nucleus
14830.6999 (core= 14822.4847 valence= 8.2152 )
core contribution
13397.0976(1s) 1243.4709(2s) 181.9163(3s)



*** type-Ni V (z= 23.0) ***
core charge in the muffin-tin sphere =17.9385334
valence charge in the cell (spin up ) = 0.22819(s) 0.18877(p) 2.71443(d)
valence charge in the cell (spin down) = 0.19206(s) 0.19716(p) 3.08333(d)
total charge= 24.54246 valence charge (up/down)= 3.13138 3.47255
spin moment= -0.34116 orbital moment= 0.00000

core level (spin up )
-389.5064127 Ry(1s) -42.6543953 Ry(2s) -35.8995894 Ry(2p)
-4.0629561 Ry(3s) -2.2417337 Ry(3p)
core level (spin down)
-389.4739571 Ry(1s) -42.6350386 Ry(2s) -35.8771559 Ry(2p)
-4.0667283 Ry(3s) -2.2452891 Ry(3p)

hyperfine field of V
330.789 KG (core= 42.523 KG valence= 288.266 KG )
core contribution
-6.065 KG(1s) 69.784 KG(2s) -21.196 KG(3s)

charge density at the nucleus
8118.4547 (core= 8112.2296 valence= 6.2250 )
core contribution
7377.0800(1s) 645.3617(2s) 89.7880(3s)



*** type-V V (z= 23.0) ***
core charge in the muffin-tin sphere =17.9452847
valence charge in the cell (spin up ) = 0.13238(s) 0.15903(p) 1.80127(d)
valence charge in the cell (spin down) = 0.14975(s) 0.15312(p) 1.56145(d)
total charge= 21.90229 valence charge (up/down)= 2.09269 1.86432
spin moment= 0.22837 orbital moment= 0.00000

core level (spin up )
-389.5243955 Ry(1s) -42.7150059 Ry(2s) -35.9547718 Ry(2p)
-4.0708845 Ry(3s) -2.2363025 Ry(3p)
core level (spin down)
-389.4903474 Ry(1s) -42.6753230 Ry(2s) -35.9163841 Ry(2p)
-4.0225630 Ry(3s) -2.1886408 Ry(3p)

hyperfine field of V
-137.381 KG (core= -14.687 KG valence= -122.695 KG )
core contribution
-1.963 KG(1s) -31.007 KG(2s) 18.284 KG(3s)

charge density at the nucleus
8117.4335 (core= 8113.4493 valence= 3.9842 )
core contribution
7376.8945(1s) 645.2766(2s) 91.2783(3s)



*** type-V Ni (z= 28.0) ***
core charge in the muffin-tin sphere =17.9999175
valence charge in the cell (spin up ) = 0.16875(s) 1.01370(p) 0.23435(d)
valence charge in the cell (spin down) = 0.13370(s) 1.06939(p) 0.23997(d)
total charge= 20.85977 valence charge (up/down)= 1.41680 1.44305
spin moment= -0.02626 orbital moment= 0.00000

core level (spin up )
-608.7429294 Ry(1s) -84.3227629 Ry(2s) -75.3898557 Ry(2p)
-19.3112864 Ry(3s) -16.5005726 Ry(3p)
core level (spin down)
-608.7110146 Ry(1s) -84.2915500 Ry(2s) -75.3591008 Ry(2p)
-19.2817131 Ry(3s) -16.4714519 Ry(3p)

hyperfine field of Ni
735.994 KG (core= 33.066 KG valence= 702.928 KG )
core contribution
23.675 KG(1s) 6.510 KG(2s) 2.882 KG(3s)

charge density at the nucleus
14871.4694 (core= 14859.8915 valence= 11.5779 )
core contribution
13391.0020(1s) 1244.8311(2s) 224.0584(3s)





sbtime report
routine 1 2 3 4
count 1113303 1112623 1113548 400
cpu(sec) 34962.96 28147.60 1000.85 5.39

cpu used 12435.85 sec