[Re:03] Ni3V no convergence

Posted on : April 27, 2015 (Mon) 06:59:52

by Hitoshi Gomi

Hello Bin,

Attached is my output file, but it could not reproduce your result.

Another possible solutions are to reduce the pmix for the CPA calculation (for example pmix=0.015) or to increase the ewidth.

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
created
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

last= 243 np= 23 nt= 280 nrpt= 239 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= 0.02 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= -1.1409 moment= 0.0035 te= -10918.2802574 err= 1.589
itr= 2 neu= -1.1237 moment= -0.0385 te= -10918.8082140 err= 1.191
itr= 3 neu= -1.0699 moment= 0.0862 te= -10919.4662136 err= 1.144
itr= 4 neu= 2.9906 moment= 0.4922 te= -10919.2906066 err= 1.062
itr= 5 neu= 5.2965 moment= 0.9317 te= -10917.9679866 err= 1.041
itr= 6 neu= 4.6252 moment= 0.1951 te= -10919.1507620 err= 0.645
itr= 7 neu= 2.7526 moment= 1.4070 te= -10919.3402320 err= 1.166
itr= 8 neu= 0.3049 moment= 0.8949 te= -10919.3136346 err= 0.897
itr= 9 neu= -0.4507 moment= 1.0042 te= -10919.2923249 err= 0.697
itr= 10 neu= -0.5291 moment= 1.0530 te= -10919.3093071 err= 0.469
itr= 11 neu= -0.2842 moment= 1.0805 te= -10919.3317119 err= 0.541
itr= 12 neu= -0.0525 moment= 1.0902 te= -10919.3370434 err= 0.518
itr= 13 neu= 0.1261 moment= 1.1002 te= -10919.3338620 err= 0.129
itr= 14 neu= 0.1647 moment= 1.1039 te= -10919.3330642 err= 0.248
itr= 15 neu= 0.1109 moment= 1.1038 te= -10919.3353270 err= 0.220
itr= 16 neu= 0.0201 moment= 1.1025 te= -10919.3371169 err= 0.090
itr= 17 neu= -0.0682 moment= 1.1006 te= -10919.3373090 err= 0.027
itr= 18 neu= -0.1110 moment= 1.0989 te= -10919.3370822 err= -0.374
itr= 19 neu= -0.1144 moment= 1.0984 te= -10919.3371718 err= -0.257
itr= 20 neu= -0.0932 moment= 1.0988 te= -10919.3374259 err= -0.534
itr= 21 neu= -0.0621 moment= 1.0994 te= -10919.3375520 err= -0.539
itr= 22 neu= -0.0351 moment= 1.0996 te= -10919.3375744 err= -0.582
itr= 23 neu= -0.0193 moment= 1.0997 te= -10919.3375938 err= -0.614
itr= 24 neu= -0.0138 moment= 1.0997 te= -10919.3376383 err= -0.816
itr= 25 neu= -0.0142 moment= 1.0996 te= -10919.3376824 err= -1.267
itr= 26 neu= -0.0163 moment= 1.0995 te= -10919.3377097 err= -1.115
itr= 27 neu= -0.0173 moment= 1.0995 te= -10919.3377259 err= -1.137
itr= 28 neu= -0.0166 moment= 1.0994 te= -10919.3377400 err= -1.868
itr= 29 neu= -0.0144 moment= 1.0994 te= -10919.3377536 err= -1.357
itr= 30 neu= -0.0119 moment= 1.0994 te= -10919.3377652 err= -1.335
itr= 31 neu= -0.0099 moment= 1.0994 te= -10919.3377746 err= -1.560
itr= 32 neu= -0.0088 moment= 1.0994 te= -10919.3377828 err= -1.771
itr= 33 neu= -0.0084 moment= 1.0994 te= -10919.3377907 err= -2.067
itr= 34 neu= -0.0084 moment= 1.0993 te= -10919.3377982 err= -1.816
itr= 35 neu= -0.0084 moment= 1.0993 te= -10919.3378052 err= -2.059
itr= 36 neu= -0.0081 moment= 1.0993 te= -10919.3378116 err= -1.888
itr= 37 neu= -0.0077 moment= 1.0993 te= -10919.3378176 err= -1.887
itr= 38 neu= -0.0070 moment= 1.0993 te= -10919.3378231 err= -2.013
itr= 39 neu= -0.0063 moment= 1.0993 te= -10919.3378282 err= -2.204
itr= 40 neu= -0.0056 moment= 1.0993 te= -10919.3378329 err= -2.339
itr= 41 neu= -0.0052 moment= 1.0993 te= -10919.3378372 err= -2.357
itr= 42 neu= -0.0048 moment= 1.0993 te= -10919.3378413 err= -2.303
itr= 43 neu= -0.0046 moment= 1.0993 te= -10919.3378451 err= -2.263
itr= 44 neu= -0.0044 moment= 1.0993 te= -10919.3378486 err= -2.281
itr= 45 neu= -0.0042 moment= 1.0993 te= -10919.3378519 err= -2.352
itr= 46 neu= -0.0039 moment= 1.0993 te= -10919.3378550 err= -2.446
itr= 47 neu= -0.0037 moment= 1.0993 te= -10919.3378578 err= -2.524
itr= 48 neu= -0.0034 moment= 1.0993 te= -10919.3378605 err= -2.563
itr= 49 neu= -0.0031 moment= 1.0993 te= -10919.3378629 err= -2.574
itr= 50 neu= -0.0028 moment= 1.0993 te= -10919.3378652 err= -2.582
itr= 51 neu= -0.0026 moment= 1.0993 te= -10919.3378673 err= -2.608
itr= 52 neu= -0.0024 moment= 1.0993 te= -10919.3378693 err= -2.653
itr= 53 neu= -0.0022 moment= 1.0993 te= -10919.3378711 err= -2.707
itr= 54 neu= -0.0020 moment= 1.0993 te= -10919.3378727 err= -2.757
itr= 55 neu= -0.0019 moment= 1.0993 te= -10919.3378742 err= -2.796
itr= 56 neu= -0.0018 moment= 1.0993 te= -10919.3378757 err= -2.826
itr= 57 neu= -0.0016 moment= 1.0993 te= -10919.3378770 err= -2.853
itr= 58 neu= -0.0015 moment= 1.0993 te= -10919.3378782 err= -2.884
itr= 59 neu= -0.0014 moment= 1.0993 te= -10919.3378793 err= -2.921
itr= 60 neu= -0.0013 moment= 1.0993 te= -10919.3378804 err= -2.960
itr= 61 neu= -0.0012 moment= 1.0993 te= -10919.3378814 err= -2.999
itr= 62 neu= -0.0011 moment= 1.0993 te= -10919.3378824 err= -3.039
itr= 63 neu= -0.0011 moment= 1.0993 te= -10919.3378834 err= -3.080
itr= 64 neu= -0.0010 moment= 1.0993 te= -10919.3378843 err= -3.121
itr= 65 neu= -0.0009 moment= 1.0993 te= -10919.3378853 err= -3.164
itr= 66 neu= -0.0009 moment= 1.0993 te= -10919.3378861 err= -3.212
itr= 67 neu= -0.0008 moment= 1.0993 te= -10919.3378869 err= -3.262
itr= 68 neu= -0.0007 moment= 1.0993 te= -10919.3378877 err= -3.314
itr= 69 neu= -0.0006 moment= 1.0993 te= -10919.3378884 err= -3.366
itr= 70 neu= -0.0006 moment= 1.0993 te= -10919.3378890 err= -3.417
itr= 71 neu= -0.0005 moment= 1.0993 te= -10919.3378896 err= -3.468
itr= 72 neu= -0.0004 moment= 1.0993 te= -10919.3378901 err= -3.519
itr= 73 neu= -0.0004 moment= 1.0993 te= -10919.3378906 err= -3.571
itr= 74 neu= -0.0003 moment= 1.0993 te= -10919.3378910 err= -3.625
itr= 75 neu= -0.0003 moment= 1.0993 te= -10919.3378914 err= -3.679
itr= 76 neu= -0.0003 moment= 1.0993 te= -10919.3378918 err= -3.732
itr= 77 neu= -0.0003 moment= 1.0993 te= -10919.3378921 err= -3.784
itr= 78 neu= -0.0002 moment= 1.0993 te= -10919.3378924 err= -3.834
itr= 79 neu= -0.0002 moment= 1.0993 te= -10919.3378926 err= -3.885
itr= 80 neu= -0.0002 moment= 1.0993 te= -10919.3378928 err= -3.936
itr= 81 neu= -0.0002 moment= 1.0993 te= -10919.3378930 err= -3.987
itr= 82 neu= -0.0001 moment= 1.0993 te= -10919.3378932 err= -4.040
itr= 83 neu= -0.0001 moment= 1.0993 te= -10919.3378934 err= -4.093
itr= 84 neu= -0.0001 moment= 1.0993 te= -10919.3378935 err= -4.147
itr= 85 neu= -0.0001 moment= 1.0993 te= -10919.3378937 err= -4.200
itr= 86 neu= -0.0001 moment= 1.0993 te= -10919.3378938 err= -4.255
itr= 87 neu= -0.0001 moment= 1.0993 te= -10919.3378939 err= -4.310
itr= 88 neu= -0.0001 moment= 1.0993 te= -10919.3378940 err= -4.367
itr= 89 neu= -0.0001 moment= 1.0993 te= -10919.3378941 err= -4.424
itr= 90 neu= -0.0001 moment= 1.0993 te= -10919.3378942 err= -4.482
itr= 91 neu= -0.0000 moment= 1.0993 te= -10919.3378943 err= -4.539
itr= 92 neu= -0.0000 moment= 1.0993 te= -10919.3378943 err= -4.596
itr= 93 neu= -0.0000 moment= 1.0993 te= -10919.3378944 err= -4.652
itr= 94 neu= -0.0000 moment= 1.0993 te= -10919.3378944 err= -4.706
itr= 95 neu= -0.0000 moment= 1.0993 te= -10919.3378945 err= -4.758
itr= 96 neu= -0.0000 moment= 1.0993 te= -10919.3378945 err= -4.811
itr= 97 neu= -0.0000 moment= 1.0993 te= -10919.3378945 err= -4.864
itr= 98 neu= -0.0000 moment= 1.0993 te= -10919.3378946 err= -4.916
itr= 99 neu= -0.0000 moment= 1.0993 te= -10919.3378946 err= -4.969
itr=100 neu= -0.0000 moment= 1.0993 te= -10919.3378946 err= -5.022
itr=101 neu= -0.0000 moment= 1.0993 te= -10919.3378946 err= -5.076
itr=102 neu= -0.0000 moment= 1.0993 te= -10919.3378947 err= -5.131
itr=103 neu= -0.0000 moment= 1.0993 te= -10919.3378947 err= -5.186
itr=104 neu= -0.0000 moment= 1.0993 te= -10919.3378947 err= -5.243
itr=105 neu= -0.0000 moment= 1.0993 te= -10919.3378947 err= -5.300
itr=106 neu= -0.0000 moment= 1.0993 te= -10919.3378947 err= -5.359
itr=107 neu= -0.0000 moment= 1.0993 te= -10919.3378947 err= -5.418
itr=108 neu= -0.0000 moment= 1.0993 te= -10919.3378947 err= -5.478
itr=109 neu= -0.0000 moment= 1.0993 te= -10919.3378947 err= -5.538
itr=110 neu= -0.0000 moment= 1.0993 te= -10919.3378947 err= -5.600
itr=111 neu= -0.0000 moment= 1.0993 te= -10919.3378947 err= -5.662
itr=112 neu= -0.0000 moment= 1.0993 te= -10919.3378947 err= -5.725
itr=113 neu= -0.0000 moment= 1.0993 te= -10919.3378948 err= -5.788
itr=114 neu= -0.0000 moment= 1.0993 te= -10919.3378948 err= -5.852
itr=115 neu= -0.0000 moment= 1.0993 te= -10919.3378948 err= -5.918
itr=116 neu= -0.0000 moment= 1.0993 te= -10919.3378948 err= -5.984
itr=117 neu= -0.0000 moment= 1.0993 te= -10919.3378948 err= -6.049
interval=117 cpu time= 400.11 sec
sdftyp=vwn reltyp=nrl dmpc= 0.01500
Ni_3 V
itr=117 neu -0.0000 chr,spn 35.0000 1.0993 intc,ints 2.9954 0.0575
rms err= -6.108 -6.137 -6.114 -6.049 -6.110 -6.139
-6.116 -6.050
ef= 0.7209493 0.7149904 def= 93.8062803 1.7787367
total energy= -10919.3378948







*** type-Ni Ni (z= 28.0) ***
core charge in the muffin-tin sphere =17.9940670
valence charge in the cell (spin up ) = 0.25505(s) 0.26740(p) 4.22578(d)
valence charge in the cell (spin down) = 0.25766(s) 0.25728(p) 4.19497(d)
total charge= 27.45219 valence charge (up/down)= 4.74823 4.70990
spin moment= 0.03833 orbital moment= 0.00000

core level (spin up )
-594.4184693 Ry(1s) -69.2990268 Ry(2s) -60.4117089 Ry(2p)
-6.5862748 Ry(3s) -3.8785481 Ry(3p)
core level (spin down)
-594.4243527 Ry(1s) -69.3031072 Ry(2s) -60.4162120 Ry(2p)
-6.5891259 Ry(3s) -3.8814988 Ry(3p)

hyperfine field of Ni
-23.948 KG (core= -2.965 KG valence= -20.983 KG )
core contribution
-1.017 KG(1s) -9.763 KG(2s) 7.815 KG(3s)

charge density at the nucleus
14828.2656 (core= 14822.1121 valence= 6.1535 )
core contribution
13397.0335(1s) 1243.2810(2s) 181.7975(3s)



*** type-Ni V (z= 23.0) ***
core charge in the muffin-tin sphere =17.9316010
valence charge in the cell (spin up ) = 0.17501(s) 0.18116(p) 1.43076(d)
valence charge in the cell (spin down) = 0.18169(s) 0.17965(p) 2.06492(d)
total charge= 22.14480 valence charge (up/down)= 1.78693 2.42626
spin moment= -0.63933 orbital moment= 0.00000

core level (spin up )
-389.1735717 Ry(1s) -42.3455913 Ry(2s) -35.5875867 Ry(2p)
-3.7958689 Ry(3s) -1.9779797 Ry(3p)
core level (spin down)
-389.1795234 Ry(1s) -42.3687681 Ry(2s) -35.6067993 Ry(2p)
-3.8453851 Ry(3s) -2.0263178 Ry(3p)

hyperfine field of V
4.344 KG (core= 58.073 KG valence= -53.729 KG )
core contribution
1.779 KG(1s) 89.593 KG(2s) -33.299 KG(3s)

charge density at the nucleus
8116.7461 (core= 8111.5187 valence= 5.2275 )
core contribution
7376.9705(1s) 645.1068(2s) 89.4414(3s)



*** type-V V (z= 23.0) ***
core charge in the muffin-tin sphere =17.9390718
valence charge in the cell (spin up ) = 0.16227(s) 0.17205(p) 1.98296(d)
valence charge in the cell (spin down) = 0.15909(s) 0.16342(p) 1.06912(d)
total charge= 21.64797 valence charge (up/down)= 2.31727 1.39162
spin moment= 0.92565 orbital moment= 0.00000

core level (spin up )
-389.2807086 Ry(1s) -42.4925210 Ry(2s) -35.7277880 Ry(2p)
-3.9301501 Ry(3s) -2.1014386 Ry(3p)
core level (spin down)
-389.2865772 Ry(1s) -42.4718377 Ry(2s) -35.7131685 Ry(2p)
-3.8700521 Ry(3s) -2.0430547 Ry(3p)

hyperfine field of V
-62.140 KG (core= -86.595 KG valence= 24.455 KG )
core contribution
-4.088 KG(1s) -137.852 KG(2s) 55.345 KG(3s)

charge density at the nucleus
8116.9741 (core= 8112.3846 valence= 4.5895 )
core contribution
7376.8720(1s) 645.0701(2s) 90.4424(3s)



*** type-V Ni (z= 28.0) ***
core charge in the muffin-tin sphere =17.9943069
valence charge in the cell (spin up ) = 0.20529(s) 0.20699(p) 3.82149(d)
valence charge in the cell (spin down) = 0.21075(s) 0.20494(p) 4.42466(d)
total charge= 27.06842 valence charge (up/down)= 4.23377 4.84035
spin moment= -0.60658 orbital moment= 0.00000

core level (spin up )
-594.3685068 Ry(1s) -69.2317564 Ry(2s) -60.3483994 Ry(2p)
-6.4932034 Ry(3s) -3.7834888 Ry(3p)
core level (spin down)
-594.3748725 Ry(1s) -69.2669636 Ry(2s) -60.3765747 Ry(2p)
-6.5506295 Ry(3s) -3.8395564 Ry(3p)

hyperfine field of Ni
22.315 KG (core= 63.390 KG valence= -41.074 KG )
core contribution
7.290 KG(1s) 156.376 KG(2s) -100.276 KG(3s)

charge density at the nucleus
14827.3477 (core= 14822.5892 valence= 4.7585 )
core contribution
13397.0544(1s) 1243.3042(2s) 182.2306(3s)





sbtime report
routine 1 2 3 4
count 8188 8190 8190 234
cpu(sec) 334.28 378.68 30.33 1.01


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

last= 243 np= 23 nt= 280 nrpt= 239 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= 0.2033 moment= 0.7162 te= -10919.3292740 err= -0.165
itr= 2 neu= 0.1527 moment= 0.6970 te= -10919.3310389 err= -0.556
itr= 3 neu= 0.0809 moment= 0.6802 te= -10919.3312766 err= -0.369
itr= 4 neu= 0.0061 moment= 0.6684 te= -10919.3311158 err= -0.702
itr= 5 neu= -0.0540 moment= 0.6581 te= -10919.3313370 err= -0.829
itr= 6 neu= -0.0829 moment= 0.6505 te= -10919.3315326 err= -0.732
itr= 7 neu= -0.0742 moment= 0.6472 te= -10919.3315547 err= -1.299
itr= 8 neu= -0.0386 moment= 0.6470 te= -10919.3315134 err= -0.937
itr= 9 neu= 0.0040 moment= 0.6486 te= -10919.3315620 err= -1.233
itr= 10 neu= 0.0360 moment= 0.6509 te= -10919.3315776 err= -1.335
itr= 11 neu= 0.0488 moment= 0.6529 te= -10919.3315683 err= -1.425
itr= 12 neu= 0.0436 moment= 0.6537 te= -10919.3315640 err= -1.507
itr= 13 neu= 0.0284 moment= 0.6538 te= -10919.3315575 err= -1.646
itr= 14 neu= 0.0121 moment= 0.6537 te= -10919.3315438 err= -1.621
itr= 15 neu= 0.0002 moment= 0.6535 te= -10919.3315339 err= -1.944
itr= 16 neu= -0.0061 moment= 0.6534 te= -10919.3315281 err= -1.805
itr= 17 neu= -0.0078 moment= 0.6532 te= -10919.3315252 err= -2.045
itr= 18 neu= -0.0065 moment= 0.6531 te= -10919.3315237 err= -2.254
itr= 19 neu= -0.0038 moment= 0.6531 te= -10919.3315238 err= -2.114
itr= 20 neu= -0.0007 moment= 0.6531 te= -10919.3315246 err= -2.146
itr= 21 neu= 0.0019 moment= 0.6532 te= -10919.3315249 err= -2.367
itr= 22 neu= 0.0038 moment= 0.6533 te= -10919.3315243 err= -2.401
itr= 23 neu= 0.0047 moment= 0.6533 te= -10919.3315228 err= -2.385
itr= 24 neu= 0.0046 moment= 0.6533 te= -10919.3315206 err= -2.439
itr= 25 neu= 0.0038 moment= 0.6533 te= -10919.3315183 err= -2.634
itr= 26 neu= 0.0026 moment= 0.6533 te= -10919.3315161 err= -2.690
itr= 27 neu= 0.0015 moment= 0.6532 te= -10919.3315143 err= -2.642
itr= 28 neu= 0.0006 moment= 0.6532 te= -10919.3315128 err= -2.716
itr= 29 neu= 0.0001 moment= 0.6532 te= -10919.3315117 err= -2.825
itr= 30 neu= -0.0001 moment= 0.6532 te= -10919.3315108 err= -2.882
itr= 31 neu= -0.0000 moment= 0.6532 te= -10919.3315102 err= -2.885
itr= 32 neu= 0.0001 moment= 0.6532 te= -10919.3315098 err= -2.973
itr= 33 neu= 0.0003 moment= 0.6532 te= -10919.3315094 err= -3.058
itr= 34 neu= 0.0004 moment= 0.6532 te= -10919.3315091 err= -3.105
itr= 35 neu= 0.0004 moment= 0.6532 te= -10919.3315088 err= -3.123
itr= 36 neu= 0.0004 moment= 0.6532 te= -10919.3315085 err= -3.200
itr= 37 neu= 0.0004 moment= 0.6532 te= -10919.3315082 err= -3.260
itr= 38 neu= 0.0004 moment= 0.6532 te= -10919.3315079 err= -3.314
itr= 39 neu= 0.0003 moment= 0.6532 te= -10919.3315076 err= -3.350
itr= 40 neu= 0.0002 moment= 0.6532 te= -10919.3315074 err= -3.419
itr= 41 neu= 0.0002 moment= 0.6532 te= -10919.3315071 err= -3.475
itr= 42 neu= 0.0001 moment= 0.6532 te= -10919.3315069 err= -3.525
itr= 43 neu= 0.0001 moment= 0.6532 te= -10919.3315068 err= -3.574
itr= 44 neu= 0.0001 moment= 0.6532 te= -10919.3315066 err= -3.645
itr= 45 neu= 0.0001 moment= 0.6532 te= -10919.3315065 err= -3.708
itr= 46 neu= 0.0001 moment= 0.6532 te= -10919.3315064 err= -3.765
itr= 47 neu= 0.0001 moment= 0.6532 te= -10919.3315063 err= -3.826
itr= 48 neu= 0.0001 moment= 0.6532 te= -10919.3315062 err= -3.901
itr= 49 neu= 0.0001 moment= 0.6532 te= -10919.3315061 err= -3.969
itr= 50 neu= 0.0001 moment= 0.6532 te= -10919.3315060 err= -4.028
itr= 51 neu= 0.0000 moment= 0.6532 te= -10919.3315060 err= -4.096
itr= 52 neu= 0.0000 moment= 0.6532 te= -10919.3315059 err= -4.172
itr= 53 neu= 0.0000 moment= 0.6532 te= -10919.3315059 err= -4.242
itr= 54 neu= 0.0000 moment= 0.6532 te= -10919.3315058 err= -4.310
itr= 55 neu= 0.0000 moment= 0.6532 te= -10919.3315058 err= -4.381
itr= 56 neu= 0.0000 moment= 0.6532 te= -10919.3315058 err= -4.450
itr= 57 neu= 0.0000 moment= 0.6532 te= -10919.3315057 err= -4.520
itr= 58 neu= 0.0000 moment= 0.6532 te= -10919.3315057 err= -4.592
itr= 59 neu= 0.0000 moment= 0.6532 te= -10919.3315057 err= -4.663
itr= 60 neu= 0.0000 moment= 0.6532 te= -10919.3315057 err= -4.734
itr= 61 neu= 0.0000 moment= 0.6532 te= -10919.3315057 err= -4.806
itr= 62 neu= 0.0000 moment= 0.6532 te= -10919.3315057 err= -4.878
itr= 63 neu= 0.0000 moment= 0.6532 te= -10919.3315057 err= -4.951
itr= 64 neu= 0.0000 moment= 0.6532 te= -10919.3315056 err= -5.025
itr= 65 neu= 0.0000 moment= 0.6532 te= -10919.3315056 err= -5.101
itr= 66 neu= 0.0000 moment= 0.6532 te= -10919.3315056 err= -5.178
itr= 67 neu= 0.0000 moment= 0.6532 te= -10919.3315056 err= -5.255
itr= 68 neu= 0.0000 moment= 0.6532 te= -10919.3315056 err= -5.333
itr= 69 neu= 0.0000 moment= 0.6532 te= -10919.3315056 err= -5.411
itr= 70 neu= 0.0000 moment= 0.6532 te= -10919.3315056 err= -5.490
itr= 71 neu= 0.0000 moment= 0.6532 te= -10919.3315055 err= -5.569
itr= 72 neu= 0.0000 moment= 0.6532 te= -10919.3315056 err= -5.649
itr= 73 neu= 0.0000 moment= 0.6532 te= -10919.3315056 err= -5.730
itr= 74 neu= 0.0000 moment= 0.6532 te= -10919.3315054 err= -5.812
itr= 75 neu= 0.0000 moment= 0.6532 te= -10919.3315055 err= -5.894
itr= 76 neu= 0.0000 moment= 0.6532 te= -10919.3315054 err= -5.975
itr= 77 neu= 0.0000 moment= 0.6532 te= -10919.3315054 err= -6.057
interval= 77 cpu time= 1212.84 sec
sdftyp=vwn reltyp=nrl dmpc= 0.02300
Ni_3 V
itr= 77 neu 0.0000 chr,spn 35.0000 0.6532 intc,ints 2.9956 0.0375
rms err= -6.728 -6.731 -6.058 -6.078 -6.729 -6.735
-6.057 -6.078
ef= 0.7176037 0.7137142 def= 76.0531025 4.1860785
total energy= -10919.3315054







*** type-Ni Ni (z= 28.0) ***
core charge in the muffin-tin sphere =17.9940768
valence charge in the cell (spin up ) = 0.25528(s) 0.26517(p) 4.21191(d)
valence charge in the cell (spin down) = 0.25718(s) 0.25871(p) 4.20291(d)
total charge= 27.44523 valence charge (up/down)= 4.73236 4.71880
spin moment= 0.01356 orbital moment= 0.00000

core level (spin up )
-594.4211252 Ry(1s) -69.3012422 Ry(2s) -60.4140470 Ry(2p)
-6.5877547 Ry(3s) -3.8799867 Ry(3p)
core level (spin down)
-594.4249756 Ry(1s) -69.3044620 Ry(2s) -60.4174097 Ry(2p)
-6.5905865 Ry(3s) -3.8828562 Ry(3p)

hyperfine field of Ni
-15.986 KG (core= -0.803 KG valence= -15.183 KG )
core contribution
-0.521 KG(1s) -3.412 KG(2s) 3.130 KG(3s)

charge density at the nucleus
14828.2714 (core= 14822.1219 valence= 6.1495 )
core contribution
13397.0326(1s) 1243.2802(2s) 181.8091(3s)



*** type-Ni V (z= 23.0) ***
core charge in the muffin-tin sphere =17.9320038
valence charge in the cell (spin up ) = 0.17607(s) 0.18147(p) 1.51381(d)
valence charge in the cell (spin down) = 0.18084(s) 0.18100(p) 1.96766(d)
total charge= 22.13286 valence charge (up/down)= 1.87135 2.32951
spin moment= -0.45816 orbital moment= 0.00000

core level (spin up )
-389.1831657 Ry(1s) -42.3585641 Ry(2s) -35.5998998 Ry(2p)
-3.8112614 Ry(3s) -1.9928734 Ry(3p)
core level (spin down)
-389.1870610 Ry(1s) -42.3748300 Ry(2s) -35.6133212 Ry(2p)
-3.8464138 Ry(3s) -2.0271795 Ry(3p)

hyperfine field of V
3.239 KG (core= 41.553 KG valence= -38.314 KG )
core contribution
1.333 KG(1s) 64.338 KG(2s) -24.118 KG(3s)

charge density at the nucleus
8116.7708 (core= 8111.5426 valence= 5.2281 )
core contribution
7376.9654(1s) 645.1031(2s) 89.4742(3s)



*** type-V V (z= 23.0) ***
core charge in the muffin-tin sphere =17.9391836
valence charge in the cell (spin up ) = 0.16321(s) 0.17169(p) 1.85073(d)
valence charge in the cell (spin down) = 0.16098(s) 0.16608(p) 1.21189(d)
total charge= 21.66376 valence charge (up/down)= 2.18563 1.53895
spin moment= 0.64668 orbital moment= 0.00000

core level (spin up )
-389.2888390 Ry(1s) -42.4969421 Ry(2s) -35.7330948 Ry(2p)
-3.9285591 Ry(3s) -2.1001470 Ry(3p)
core level (spin down)
-389.2926699 Ry(1s) -42.4821910 Ry(2s) -35.7225884 Ry(2p)
-3.8862750 Ry(3s) -2.0590734 Ry(3p)

hyperfine field of V
-43.127 KG (core= -60.309 KG valence= 17.182 KG )
core contribution
-2.833 KG(1s) -96.461 KG(2s) 38.985 KG(3s)

charge density at the nucleus
8117.0124 (core= 8112.3781 valence= 4.6343 )
core contribution
7376.8700(1s) 645.0691(2s) 90.4390(3s)



*** type-V Ni (z= 28.0) ***
core charge in the muffin-tin sphere =17.9942935
valence charge in the cell (spin up ) = 0.20760(s) 0.20769(p) 3.88453(d)
valence charge in the cell (spin down) = 0.21173(s) 0.20706(p) 4.37303(d)
total charge= 27.08594 valence charge (up/down)= 4.29982 4.79182
spin moment= -0.49200 orbital moment= 0.00000

core level (spin up )
-594.3704304 Ry(1s) -69.2363436 Ry(2s) -60.3523276 Ry(2p)
-6.5004033 Ry(3s) -3.7906927 Ry(3p)
core level (spin down)
-594.3746544 Ry(1s) -69.2639292 Ry(2s) -60.3742189 Ry(2p)
-6.5459857 Ry(3s) -3.8351737 Ry(3p)

hyperfine field of Ni
20.041 KG (core= 51.328 KG valence= -31.287 KG )
core contribution
5.957 KG(1s) 126.667 KG(2s) -81.295 KG(3s)

charge density at the nucleus
14827.3752 (core= 14822.5702 valence= 4.8050 )
core contribution
13397.0546(1s) 1243.3043(2s) 182.2113(3s)





sbtime report
routine 1 2 3 4
count 57625 57667 57677 154
cpu(sec) 1129.51 1720.54 91.80 0.66

cpu used 1616.11 sec