AkaiKKR(Machikaneyama)

6607

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

6608

[Re:01] Ni3V no convergence

Posted on : April 25, 2015 (Sat) 11:55:39

by Hitoshi Gomi

Hello Bin,

It may be useful to make the initial potential before the CPA calculation.
Following input file seems to converge.

c----------------------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 0.015
c------------------------------------------------------------
c ntyp
2
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Ni 2 1 0.0 2 28 100
23 0
V 2 1 0.0 2 23 100
28 0
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------------------------------------------------------------

c----------------------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 2nd
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 23 95.5
28 4.5
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------------------------------------------------------------

6609

[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

6610

[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

6611

[Re:04] Ni3V no convergence

Posted on : April 27, 2015 (Mon) 12:45:25

by Bin

Thank you for your reply,Hitoshi

1. I have gone through your output file and I found little difference between ours except the following lines:
in your output file
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
in my output file
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

another line "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" are added in my output file.( So I examine the spmain.f file and found these records are between line 190-416,but i am not capable to read it.)
Could the version of code cause these differences?
I use the latest version "cpa2002v009c.tgz.18feb2015February 18, 2015",What about you?

2. I also change the pmix to 0.015 as you suggested,but it shows no convergence as before.
ありがとうございます

6612

[Re:05] Ni3V no convergence

Posted on : April 28, 2015 (Tue) 00:11:38

by Hitoshi GOMI

Hello, Bin

I used the (April 12, 2015) version.

6613

[Re:06] Ni3V no convergence

Posted on : April 28, 2015 (Tue) 23:52:00

by Bin

Thank you for you help. Hitoshi
finally I downloaded the oldest version (cpa2002v009.tar.gzJune 27, 2010) on the website and find it works well , almost reproduced your result. And I think the main problem lies in atmrot.f file.