Ni3V no convergence

Posted on : April 24, 2015 (Fri) 10:11:01

by Bin

Dear All

I tried to incorporate long-range order by site occupation probability in L12-Ni3V with the aid of AkaiKRR,but it always failed to show convergence.I have tried to 1.change the sdftyp 2.change magtyp 3.change pmix ,4.change maxitr to 500,but it doesn't help. The result was jumping up and down,never convergent to a specified value. Could you help me ? Thank you.

Below is my input file and output file.

----------------------Ni3V------------------------------------
go data/ni3v-lro
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
sc 6.75 , 1.0 ,1.0 ,90 ,90 ,90 ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.0 nrl vwn mag init
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 200 0.023
c------------------------------------------------------------
c ntyp
2
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Ni 2 1 0.0 2 28 98.5
23 1.5
V 2 1 0.0 2 28 4.5
23 95.5
c------------------------------------------------------------
c natm
4
c------------------------------------------------------------
c atmicx(in the unit of a) atmtyp
0 0 0 V
0.5x 0.5y 0 Ni
0.5x 0 0.5z Ni
0 0.5y 0.5z Ni
c------------------------------------------------------------

Output file

22-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= 0.02300
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= 28. conc= 0.0450
component= 2 anclr= 23. conc= 0.9550

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= 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

***** self-consistent iteration starts *****
Ni_3 V
itr= 1 neu= -1.1415 moment= 0.0032 te= -10916.35112955 err= 1.573
**itr= 2 neu= -0.6508 moment= 0.6150 te= -10918.40454836 err= 1.179
**itr= 3 neu= -0.3387 moment= 1.9194 te= -10919.38699692 err= 1.151
**itr= 4 neu= 2.7652 moment= 0.1526 te= -10918.21330340 err= 0.979
**itr= 5 neu= 3.6433 moment= 0.4773 te= -10918.81667855 err= 0.784
* itr= 6 neu= 2.6564 moment= 0.9202 te= -10919.31482412 err= 0.738
* itr= 7 neu= 0.9826 moment= 1.3701 te= -10918.32114757 err= 1.590
**itr= 8 neu= 0.4020 moment= 0.6639 te= -10918.64718848 err= 1.093
**itr= 9 neu= 0.5138 moment= 1.0209 te= -10918.81833471 err= 1.141
* itr= 10 neu= 0.5924 moment= 0.7304 te= -10919.17739819 err= 1.003
**itr= 11 neu= 0.3747 moment= 0.7208 te= -10919.34614656 err= 0.846
itr= 12 neu= -0.5005 moment= 1.0741 te= -10918.23974751 err= 1.466
itr= 13 neu= -0.7751 moment= 0.2924 te= -10919.22188133 err= 0.981
**itr= 14 neu= -0.8509 moment= 0.4817 te= -10919.17774868 err= 1.009
**itr= 15 neu= -0.7122 moment= 0.8060 te= -10919.12039728 err= 0.878
**itr= 16 neu= -0.0723 moment= 0.8612 te= -10917.73715699 err= 1.130
* itr= 17 neu= 3.3338 moment= 2.4578 te= -10922.87818791 err= 1.439
*itr= 18 neu= 2.2828 moment= 2.2924 te= -10914.25003386 err= 1.630
itr= 19 neu= 1.1797 moment= 2.8183 te= -10916.96896419 err= 0.960
**itr= 20 neu= 0.9919 moment= 1.0237 te= -10919.09696180 err= 0.956
**itr= 21 neu= -0.2581 moment= 1.0283 te= -10918.38021985 err= 1.181
**itr= 22 neu= -1.0270 moment= 0.3084 te= -10918.08859884 err= 1.207
*itr= 23 neu= -0.2808 moment= 0.2743 te= -10921.06510128 err= 0.771
itr= 24 neu= 2.6329 moment= 0.6493 te= -10918.78910451 err= 1.203
* itr= 25 neu= 3.4566 moment= 0.0056 te= -10918.64626869 err= 0.630
* itr= 26 neu= 2.6355 moment= 1.4542 te= -10919.39336796 err= 0.506
* itr= 27 neu= 1.5588 moment= 0.8485 te= -10919.53699005 err= 1.151
* itr= 28 neu= 3.0858 moment= 2.3034 te= -10919.31657025 err= 0.560
itr= 29 neu= 3.5769 moment= 2.9162 te= -10919.36465826 err= 0.618
itr= 30 neu= 2.4774 moment= 1.9861 te= -10919.29235273 err= 0.387
itr= 31 neu= 1.5032 moment= 1.2655 te= -10919.23828389 err= 0.468
*itr= 32 neu= -0.2553 moment= 4.1461 te= -10918.16931660 err= 0.504
* itr= 33 neu= -0.6897 moment= 0.8547 te= -10919.24776090 err= 0.773
* itr= 34 neu= -0.8822 moment= 0.4687 te= -10919.09399084 err= 1.037
**itr= 35 neu= -1.1956 moment= -0.0720 te= -10917.35385051 err= 1.618
* itr= 36 neu= -0.7353 moment= 0.4929 te= -10919.19829765 err= 1.046
**itr= 37 neu= -0.5591 moment= 0.4618 te= -10919.19259900 err= 1.041
itr= 38 neu= -0.2259 moment= 0.5570 te= -10919.20025742 err= 0.990
itr= 39 neu= 0.0474 moment= 0.5236 te= -10919.24707786 err= 0.927
itr= 40 neu= 0.1092 moment= 0.5691 te= -10919.30659663 err= 0.447
itr= 41 neu= -0.4078 moment= 0.9234 te= -10917.72301819 err= 1.576
itr= 42 neu= -0.5044 moment= 0.5792 te= -10919.19413772 err= 1.039
itr= 43 neu= -0.4756 moment= 0.5636 te= -10919.14944800 err= 1.123
itr= 44 neu= -0.2115 moment= 0.6454 te= -10919.22770357 err= 1.008
itr= 45 neu= 0.0050 moment= 0.6531 te= -10919.25539565 err= 0.904
itr= 46 neu= -0.0841 moment= 0.7608 te= -10919.20900655 err= 0.970
itr= 47 neu= -0.3485 moment= 0.6924 te= -10919.28935309 err= 0.727
itr= 48 neu= -0.4725 moment= 0.5838 te= -10919.30754645 err= 0.641
**itr= 49 neu= -0.4607 moment= 0.5854 te= -10919.39476066 err= 0.559
*itr= 50 neu= -0.2293 moment= 0.8117 te= -10919.03983559 err= 0.743
**itr= 51 neu= -0.2250 moment= 0.6236 te= -10918.46653588 err= 0.928
**itr= 52 neu= 2.1870 moment= 1.8246 te= -10919.34111123 err= 0.425
**itr= 53 neu= 3.0828 moment= 3.0578 te= -10919.56114621 err= 0.842
**itr= 54 neu= 2.3510 moment= 2.3122 te= -10919.27658602 err= 0.543
**itr= 55 neu= 1.9346 moment= 1.1395 te= -10919.23855771 err= 0.662
*itr= 56 neu= 0.8044 moment= 1.9518 te= -10919.97141041 err= 0.996
**itr= 57 neu= -1.0163 moment= 0.4390 te= -10918.98955143 err= 1.075
*itr= 58 neu= -1.5253 moment= 0.7372 te= -10917.69660845 err= 1.594
**itr= 59 neu= -1.0636 moment= 0.3420 te= -10919.31728076 err= 1.101
**itr= 60 neu= -0.4317 moment= -0.4105 te= -10908.08115593 err= 0.896
**itr= 61 neu= 4.2193 moment= 2.4131 te= -10912.91589694 err= 1.697
itr= 62 neu= 1.4320 moment= 3.3237 te= -10913.43974932 err= 1.547
itr= 63 neu= -1.4658 moment= 3.8942 te= -10915.50239162 err= 1.461
itr= 64 neu= -2.2239 moment= 0.4138 te= -10919.14026455 err= 0.900
**itr= 65 neu= -1.6011 moment= 0.4580 te= -10918.50214117 err= 1.094
**itr= 66 neu= -1.1366 moment= 0.7536 te= -10919.24121764 err= 0.976
**itr= 67 neu= -0.3848 moment= 0.4231 te= -10919.51588296 err= 0.830
**itr= 68 neu= 2.4102 moment= -0.2173 te= -10919.03834958 err= 0.997
**itr= 69 neu= 3.4166 moment= -0.8269 te= -10919.06822417 err= 1.190
itr= 70 neu= 3.3211 moment= -1.0906 te= -10919.31288363 err= 0.649
itr= 71 neu= 2.3955 moment= -1.4643 te= -10919.12665523 err= 0.859
itr= 72 neu= 1.3877 moment= -1.2359 te= -10919.18792665 err= 0.536
**itr= 73 neu= 0.8953 moment= -0.7480 te= -10919.30686888 err= 0.276
**itr= 74 neu= 0.4421 moment= -0.7148 te= -10919.20460966 err= 0.966
**itr= 75 neu= -0.7007 moment= -0.6450 te= -10919.34006277 err= 0.579
**itr= 76 neu= -1.1292 moment= 0.4501 te= -10918.96619109 err= 0.973
**itr= 77 neu= -0.4050 moment= -0.9513 te= -10919.25851882 err= 1.074
*itr= 78 neu= -0.5435 moment= -0.5259 te= -10919.27379927 err= 0.638
*itr= 79 neu= -0.2164 moment= -0.5434 te= -10919.16323165 err= 0.836
*itr= 80 neu= -0.4104 moment= -0.5524 te= -10919.28616851 err= 0.225
*itr= 81 neu= -0.2293 moment= -0.5802 te= -10919.50000255 err= 0.536
**itr= 82 neu= -0.6463 moment= -0.2681 te= -10919.38221777 err= 0.732
**itr= 83 neu= -0.9569 moment= -0.7929 te= -10918.05434064 err= 1.527
* itr= 84 neu= 5.7312 moment= 8.2359 te= -10913.96875131 err= 1.077
* itr= 85 neu= 4.9842 moment= 0.7959 te= -10918.16173268 err= 0.796
*itr= 86 neu= 4.8786 moment= 2.1536 te= -10918.45723197 err= 0.819
*itr= 87 neu= 2.4552 moment= 1.7900 te= -10922.51099670 err= 1.397
* itr= 88 neu= 1.2500 moment= 1.5354 te= -10917.14305917 err= 1.589
* itr= 89 neu= -0.4906 moment= 0.8085 te= -10918.39821633 err= 1.094
* itr= 90 neu= -0.7437 moment= 0.3937 te= -10918.02408107 err= 0.941
**itr= 91 neu= 1.0721 moment= 0.7517 te= -10919.22279299 err= 0.966
*itr= 92 neu= 1.1628 moment= 0.8314 te= -10919.00739190 err= 0.737
*itr= 93 neu= 0.2143 moment= 1.0926 te= -10918.83411289 err= 1.323
**itr= 94 neu= -0.6545 moment= 0.5114 te= -10919.24983683 err= 0.903
**itr= 95 neu= -0.9034 moment= 0.3403 te= -10917.58846962 err= 1.630
***msg in spmain...new ew and ez generated:
ew= 0.21421 ez= 0.70000
* itr= 96 neu= 1.4319 moment= 1.1912 te= -10916.65378010 err= 1.353
***msg in spmain...new ew and ez generated:
ew= 0.35091 ez= 0.70000
* itr= 97 neu= 2.7155 moment= 4.5611 te= -10913.90614072 err= 1.683
***msg in spmain...new ew and ez generated:
ew= 0.37853 ez= 0.70000
itr= 98 neu= 2.7283 moment= 3.3626 te= -10917.31064002 err= 1.236
***msg in spmain...new ew and ez generated:
ew= 0.33926 ez= 0.70000
**itr= 99 neu= 2.6005 moment= 2.4043 te= -10918.23834681 err= 1.033
***msg in spmain...new ew and ez generated:
ew= 0.26864 ez= 0.70000
itr=100 neu= 0.9604 moment= 1.1929 te= -10918.09895182 err= 1.371
*itr=101 neu= -2.0648 moment= 1.2005 te= -10918.93527541 err= 0.972
**itr=102 neu= -2.7726 moment= -0.1780 te= -10919.16748141 err= 1.114
itr=103 neu= -3.0869 moment= -0.3427 te= -10917.14437879 err= 1.624
itr=104 neu= -2.7979 moment= -0.8274 te= -10919.19903212 err= 1.056
* itr=105 neu= -2.2860 moment= -0.6861 te= -10919.17417723 err= 1.081
**itr=106 neu= -1.6478 moment= 0.3275 te= -10919.26791092 err= 0.982
**itr=107 neu= -0.8394 moment= 0.1334 te= -10919.32360666 err= 0.732
* itr=108 neu= -0.6582 moment= 0.7183 te= -10917.10179985 err= 1.664
* itr=109 neu= 3.0673 moment= 1.2544 te= -10919.25147538 err= 0.989
itr=110 neu= 4.0839 moment= 2.3341 te= -10919.22826986 err= 1.153
* itr=111 neu= 3.2265 moment= 3.5553 te= -10919.27266190 err= 1.012
* itr=112 neu= 2.5045 moment= 1.8286 te= -10918.61156126 err= 0.713
* itr=113 neu= 1.4699 moment= 1.2933 te= -10919.14464015 err= 1.060
* itr=114 neu= -0.1106 moment= 1.0734 te= -10919.31077251 err= 0.392
itr=115 neu= -0.9884 moment= 0.1424 te= -10919.16115115 err= 0.983
itr=116 neu= -1.3887 moment= 0.2511 te= -10918.84956387 err= 1.376
*itr=117 neu= -0.9100 moment= 0.5413 te= -10919.23722851 err= 0.980
**itr=118 neu= -0.5474 moment= 0.8141 te= -10919.17694914 err= 0.955
itr=119 neu= 0.0040 moment= 0.5691 te= -10919.25716212 err= 0.844
itr=120 neu= 0.3130 moment= 0.5963 te= -10919.31647911 err= 0.542
itr=121 neu= 0.1741 moment= 0.8562 te= -10918.28058002 err= 1.483
*itr=122 neu= 0.0614 moment= 0.6075 te= -10919.17832622 err= 0.999
* itr=123 neu= 0.3120 moment= 0.6387 te= -10919.23079607 err= 1.006
* itr=124 neu= 0.4815 moment= 0.6691 te= -10919.23462652 err= 0.978
* itr=125 neu= 0.4732 moment= 0.6715 te= -10919.28771841 err= 0.680
* itr=126 neu= -0.0422 moment= 1.0307 te= -10918.02936142 err= 1.534
* itr=127 neu= -0.3276 moment= 0.6379 te= -10919.21395525 err= 1.029
* itr=128 neu= -0.4298 moment= 0.6052 te= -10918.87761692 err= 0.906
itr=129 neu= 1.6014 moment= 1.6109 te= -10919.25531109 err= 0.967
itr=130 neu= 2.7388 moment= 2.8364 te= -10919.35047050 err= 0.693
itr=131 neu= 2.3164 moment= 2.5543 te= -10916.75480953 err= 1.682
itr=132 neu= 1.6955 moment= 0.8120 te= -10919.19593996 err= 1.094
*itr=133 neu= 0.5603 moment= 1.4722 te= -10919.10420190 err= 1.156
itr=134 neu= -0.5336 moment= 0.7878 te= -10919.15540792 err= 1.116
itr=135 neu= -0.7847 moment= 0.5305 te= -10919.18682607 err= 1.036
itr=136 neu= -0.9205 moment= 0.5139 te= -10919.26505686 err= 0.920
*itr=137 neu= -0.9741 moment= -4.4201 te= -10917.13135736 err= 1.616
*itr=138 neu= -0.0239 moment= 0.0801 te= -10919.18057525 err= 0.810
**itr=139 neu= 0.4317 moment= -0.6374 te= -10919.25827034 err= 0.971
itr=140 neu= 0.2722 moment= -0.6394 te= -10919.17702603 err= 0.968
itr=141 neu= -0.2577 moment= -0.6361 te= -10919.26090320 err= 0.771
* itr=142 neu= -1.0293 moment= -0.7092 te= -10919.23280196 err= 1.379
itr=143 neu= 0.3550 moment= -0.6671 te= -10919.25624849 err= 0.839
itr=144 neu= 0.6522 moment= -0.7541 te= -10919.24919102 err= 0.871
itr=145 neu= 0.4468 moment= -0.6532 te= -10919.29188564 err= 0.727
itr=146 neu= 0.0011 moment= -0.7588 te= -10919.27556477 err= 0.765
itr=147 neu= -0.4195 moment= -0.6587 te= -10919.32085344 err= 0.049
* itr=148 neu= -0.6075 moment= -0.5259 te= -10919.30126405 err= 0.688
itr=149 neu= -0.8266 moment= -0.8402 te= -10919.26348329 err= 0.872
* itr=150 neu= -0.5175 moment= -0.0304 te= -10919.31765558 err= 0.567
itr=151 neu= -0.4164 moment= -0.6116 te= -10919.31795452 err= 0.470
itr=152 neu= -0.3737 moment= -0.6238 te= -10919.32480966 err= -0.396
itr=153 neu= -0.4174 moment= -0.6327 te= -10919.31996295 err= 0.364
itr=154 neu= -0.4020 moment= -0.6126 te= -10919.32730562 err= -0.043
itr=155 neu= -0.3866 moment= -0.6239 te= -10919.32699630 err= 0.079
*itr=156 neu= -0.3413 moment= -0.6254 te= -10919.32582380 err= -0.451
**itr=157 neu= -0.2954 moment= -0.6320 te= -10919.31705590 err= 0.320
*itr=158 neu= -0.1370 moment= -0.6573 te= -10919.33286702 err= 0.211
*itr=159 neu= -0.1248 moment= -0.6613 te= -10919.36089888 err= 0.042
*itr=160 neu= -0.1168 moment= -0.6671 te= -10919.29248851 err= 0.252
**itr=161 neu= -0.3358 moment= -0.6451 te= -10923.69604554 err= 1.398
*itr=162 neu= -0.5199 moment= -1.0307 te= -10918.20026788 err= 1.274
* itr=163 neu= -0.9539 moment= -1.2488 te= -10918.56322706 err= 1.020
**itr=164 neu= -0.7076 moment= -0.1108 te= -10919.24782910 err= 0.675
* itr=165 neu= 2.6724 moment= 2.0296 te= -10819.30384871 err= 1.966
***msg in spmain...new ew and ez generated:
ew= 0.20463 ez= 0.70000
* itr=166 neu= 4.0388 moment= 0.6401 te= -10902.06564319 err= 1.698
***msg in spmain...new ew and ez generated:
ew= 0.41196 ez= 0.70000
**itr=167 neu= 17.7306 moment=-12.2233 te= -10928.21223961 err= 1.546
***msg in spmain...new ew and ez generated:
ew= 0.64101 ez= 0.70000
**itr=168 neu= -10.7974 moment= 14.4337 te= -10904.70052047 err= 1.312
***msg in spmain...new ew and ez generated:
ew= 0.64792 ez= 0.70000
**itr=169 neu= -24.7270 moment= 1.7024 te= -10850.76038117 err= 1.251
***msg in spmain...new ew and ez generated:
ew= 0.57995 ez= 0.70000
* itr=170 neu= -23.0416 moment= 0.4901 te= -10840.44854900 err= 1.205
***msg in spmain...new ew and ez generated:
ew= 0.45460 ez= 0.70000
* itr=171 neu= -22.6096 moment= 0.4966 te= -10842.89705238 err= 1.437
***msg in spmain...new ew and ez generated:
ew= 0.33375 ez= 0.70000
itr=172 neu= -21.2960 moment= -0.1479 te= -10845.08051896 err= 1.224
itr=173 neu= -20.2854 moment= -0.5500 te= -10846.63899738 err= 1.189
itr=174 neu= -19.3443 moment= -0.5715 te= -10846.34706666 err= 0.983
itr=175 neu= -18.7985 moment= -0.9465 te= -10844.62448873 err= 1.618
itr=176 neu= -17.3614 moment= -0.0793 te= -10846.54602111 err= 1.106
itr=177 neu= -15.9736 moment= -0.0776 te= -10846.67974496 err= 1.198
itr=178 neu= -15.9124 moment= -0.2891 te= -10846.21175007 err= 1.060
itr=179 neu= -16.4081 moment= -0.3969 te= -10845.43640941 err= 0.609
itr=180 neu= -17.3332 moment= -0.3033 te= -10843.56940146 err= 1.570
itr=181 neu= -17.3673 moment= -0.2657 te= -10844.02667195 err= 1.068
itr=182 neu= -17.7382 moment= 0.0014 te= -10842.58608802 err= 1.138
itr=183 neu= -17.6928 moment= -0.2035 te= -10841.14974570 err= 0.923
itr=184 neu= -17.9124 moment= -0.0853 te= -10841.50212546 err= 0.768
***msg in spmain...new ew and ez generated:
ew= 0.52244 ez= 0.70000
itr=185 neu= -18.4831 moment= -0.1338 te= -10840.63037845 err= 1.276
itr=186 neu= -18.1820 moment= -0.0544 te= -10839.39401453 err= 0.840
itr=187 neu= -17.8185 moment= 0.0074 te= -10838.96924720 err= 1.021
itr=188 neu= -17.8994 moment= -0.0438 te= -10837.18335570 err= 0.836
itr=189 neu= -17.5832 moment= 0.0166 te= -10834.55031453 err= 1.437
itr=190 neu= -16.8709 moment= -0.0057 te= -10832.48855257 err= 0.798
itr=191 neu= -17.0715 moment= 0.0025 te= -10832.77134012 err= 0.987
itr=192 neu= -16.6192 moment= -0.0067 te= -10831.20755150 err= 0.876
itr=193 neu= -17.3302 moment= 0.0036 te= -10831.30251635 err= 0.629
***msg in spmain...new ew and ez generated:
ew= 0.72059 ez= 0.70000
itr=194 neu= -17.0870 moment= 0.0043 te= -10830.44169955 err= 1.075
itr=195 neu= -15.8833 moment= 0.0024 te= -10828.75899933 err= 0.873
itr=196 neu= -14.9599 moment= 0.0011 te= -10827.81162336 err= 0.644
itr=197 neu= -14.3275 moment= 0.0011 te= -10826.75656523 err= 0.052
itr=198 neu= -13.7549 moment= 0.0006 te= -10826.19267703 err= 0.814
itr=199 neu= -13.1295 moment= -0.0002 te= -10825.00589414 err= 0.835
itr=200 neu= -12.6852 moment= 0.0004 te= -10824.59140554 err= 0.840
*** no convergence
interval=200 cpu time= 8637.05 sec
sdftyp=vwn reltyp=nrl dmpc= 0.02300
Ni_3 V
itr=200 neu-12.6852 chr,spn 23.9468 0.0004 intc,ints 15.1837 -0.0002
rms err= -0.200 0.175 0.840 -0.458 -0.200 0.175
0.840 -0.458
ef= 1.3733593 1.3733894 def= 16.3197387 16.3185158
total energy= -10824.5914055







*** type-Ni Ni (z= 28.0) ***
core charge in the muffin-tin sphere =17.9998510
valence charge in the cell (spin up ) = 0.04575(s) 0.18660(p) 2.41435(d)
valence charge in the cell (spin down) = 0.04575(s) 0.18659(p) 2.41439(d)
total charge= 23.29328 valence charge (up/down)= 2.64670 2.64673
spin moment= -0.00003 orbital moment= 0.00000

core level (spin up )
-603.5096662 Ry(1s) -78.8456364 Ry(2s) -69.9448301 Ry(2p)
-13.7570071 Ry(3s) -10.9509572 Ry(3p)
core level (spin down)
-603.5096325 Ry(1s) -78.8456181 Ry(2s) -69.9448075 Ry(2p)
-13.7569929 Ry(3s) -10.9509433 Ry(3p)

hyperfine field of Ni
0.068 KG (core= 0.051 KG valence= 0.017 KG )
core contribution
-0.016 KG(1s) 0.074 KG(2s) -0.008 KG(3s)

charge density at the nucleus
14866.9394 (core= 14862.7157 valence= 4.2237 )
core contribution
13392.3960(1s) 1246.7002(2s) 223.6196(3s)



*** type-Ni V (z= 23.0) ***
core charge in the muffin-tin sphere =17.9487755
valence charge in the cell (spin up ) = 0.06252(s) 0.10048(p) 1.00484(d)
valence charge in the cell (spin down) = 0.06252(s) 0.10048(p) 1.00503(d)
total charge= 20.28464 valence charge (up/down)= 1.16784 1.16803
spin moment= -0.00019 orbital moment= 0.00000

core level (spin up )
-388.8974919 Ry(1s) -42.1936410 Ry(2s) -35.4242389 Ry(2p)
-3.2900501 Ry(3s) -1.4220795 Ry(3p)
core level (spin down)
-388.8974627 Ry(1s) -42.1936154 Ry(2s) -35.4242126 Ry(2p)
-3.2900323 Ry(3s) -1.4220622 Ry(3p)

hyperfine field of V
0.024 KG (core= 0.029 KG valence= -0.005 KG )
core contribution
0.004 KG(1s) 0.017 KG(2s) 0.008 KG(3s)

charge density at the nucleus
8118.9220 (core= 8117.4167 valence= 1.5053 )
core contribution
7376.2572(1s) 645.1056(2s) 96.0539(3s)



*** type-V Ni (z= 28.0) ***
core charge in the muffin-tin sphere =17.9931202
valence charge in the cell (spin up ) = 0.13037(s) 0.18040(p) 4.77728(d)
valence charge in the cell (spin down) = 0.13036(s) 0.18039(p) 4.77496(d)
total charge= 28.16688 valence charge (up/down)= 5.08805 5.08571
spin moment= 0.00234 orbital moment= 0.00000

core level (spin up )
-593.6615254 Ry(1s) -68.5392755 Ry(2s) -59.6509234 Ry(2p)
-5.8844221 Ry(3s) -3.1773875 Ry(3p)
core level (spin down)
-593.6614920 Ry(1s) -68.5389909 Ry(2s) -59.6507002 Ry(2p)
-5.8839559 Ry(3s) -3.1769358 Ry(3p)

hyperfine field of Ni
-0.302 KG (core= -0.431 KG valence= 0.129 KG )
core contribution
-0.064 KG(1s) -1.372 KG(2s) 1.005 KG(3s)

charge density at the nucleus
14824.4003 (core= 14821.4105 valence= 2.9898 )
core contribution
13397.1280(1s) 1243.0987(2s) 181.1837(3s)



*** type-V V (z= 23.0) ***
core charge in the muffin-tin sphere =17.9200124
valence charge in the cell (spin up ) = 0.09407(s) 0.15296(p) 1.68559(d)
valence charge in the cell (spin down) = 0.09406(s) 0.15296(p) 1.68495(d)
total charge= 21.78461 valence charge (up/down)= 1.93262 1.93197
spin moment= 0.00066 orbital moment= 0.00000

core level (spin up )
-388.6531010 Ry(1s) -41.8502561 Ry(2s) -35.0884051 Ry(2p)
-3.2732650 Ry(3s) -1.4487303 Ry(3p)
core level (spin down)
-388.6530678 Ry(1s) -41.8502012 Ry(2s) -35.0883549 Ry(2p)
-3.2731836 Ry(3s) -1.4486522 Ry(3p)

hyperfine field of V
0.031 KG (core= -0.014 KG valence= 0.045 KG )
core contribution
0.000 KG(1s) -0.109 KG(2s) 0.096 KG(3s)

charge density at the nucleus
8114.9860 (core= 8112.3252 valence= 2.6608 )
core contribution
7376.9025(1s) 645.0474(2s) 90.3753(3s)





sbtime report
routine 1 2 3 4
count 724785 723953 725400 400
cpu(sec) 18735.21 15131.19 817.90 5.58

cpu used 8638.07 sec