no convergence in Transition metal binary alloy with large volume

Posted on : June 12, 2018 (Tue) 15:54:22

by Taewon Jin

Dear Professors

I calculated about 100 kinds binary transition metal alloy with large volume (3 times larger than ground state volume)

In ground state volume, the calculation converged successfully.

The following is the one of the input file

c---------------------FeCo----------------------------------
go ./data//FFFF-27-75-28-25-8.543392461
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
bcc 8.543392461, , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.0 nrl gga91 mag init
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 11 250 0.023
c------------------------------------------------------------
c ntyp
1
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
FeCo 2 0 0.0 2
27 75
28 25
c------------------------------------------------------------
c natm
1
c------------------------------------------------------------
c atmicx(in the unit of a) atmtyp
0a 0b 0c FeCo
c 1/3a 2/3b 0.5c FeCo
c------ The following types of inputs and their combination
c are also allowed.
c------ In those cases a, b, b mean primitive unit vectors
c and x, y, z mean shortest unit cell vectors along
c x, y, and z axses.
c 1/2 1/2 1/2 Fe
c 0a 0b 0c Fe
c 0x 0y 0z Fe
c 1/2a 1/2b 1/2c Fe
c------------------------------------------------------------

And the following is the output

_______________________________________________________________

11-Jun-2018

OpenMP required stack size: 91288.
Use the followings command for Linux csh/tcsh:
------------------------------
setenv KMP_STACKSIZE 1M
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//FFFF-27-75-28-25-8.543392461
brvtyp=bcc a= 8.54339 c/a= 0.00000 b/a= 0.00000
alpha= 0.0 beta= 0.0 gamma= 0.0
edelt= 1.0E-03 ewidth= 1.000 reltyp=nrl sdftyp=gga91 magtyp=mag
record=init outtyp=update bzqlty=11 maxitr=250 pmix= 0.02300
ntyp= 1 natm= 1 ncmpx= 2


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//FFFF-27-75-28-25-8.543392461
created

lattice constant
bravais=bcc a= 8.54339 c/a= 1.0000 b/a= 1.0000
alpha= 90.00 beta= 90.00 gamma= 90.00

primitive translation vectors
a=( -0.50000 0.50000 0.50000)
b=( 0.50000 -0.50000 0.50000)
c=( 0.50000 0.50000 -0.50000)

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

type of site
type=FeCo rmt= 0.43301 field= 0.000 lmxtyp= 2
component= 1 anclr= 27. conc= 0.7500
component= 2 anclr= 28. conc= 0.2500

atoms in the unit cell
position= 0.00000000 0.00000000 0.00000000 type=FeCo

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

preta= 0.35542 eta= 0.35542
11-Jun-2018
cpu used 0.00 sec


11-Jun-2018
cpu used 0.00 sec


11-Jun-2018
cpu used 0.00 sec


11-Jun-2018
cpu used 0.00 sec


11-Jun-2018
cpu used 0.00 sec


11-Jun-2018
cpu used 0.00 sec


11-Jun-2018
cpu used 0.00 sec


11-Jun-2018
11-Jun-2018
cpu used 0.00 sec


cpu used 0.00 sec


11-Jun-2018
cpu used 0.00 sec


11-Jun-2018
cpu used 0.00 sec



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= 19 nt= 273 nrpt= 169 nk= 328 nd= 1

itr= 1 rms error = 0.349
itr= 2 rms error = -0.311
itr= 3 rms error = -0.837
itr= 4 rms error = -1.209
itr= 5 rms error = -1.908
itr= 6 rms error = -1.811
itr= 7 rms error = -2.564
itr= 8 rms error = -2.928
itr= 9 rms error = -3.419
itr= 10 rms error = -3.792
itr= 11 rms error = -4.624
itr= 12 rms error = -4.397
itr= 13 rms error = -5.275
itr= 14 rms error = -5.497
itr= 15 rms error = -6.001
interval= 15 cpu time= 0.00 sec

nl cnf energy
-----------------------------------
1s 2.000 -551.3042
2s 2.000 -64.8388
2p 6.000 -56.3829
3s 2.000 -7.3868
3p 6.000 -4.8595
3d 7.000 -0.7261
4s 2.000 -0.5094



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



record 1 will be overlaied by input and
record 2 will be replaced by new output.

core configuration for Z= 27
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 *****
FeCo
itr= 1 neu= 6.6817 moment= 0.0370 te= -2805.14212270 err= 2.104
itr= 2 neu= 6.5078 moment= 0.0163 te= -2808.76021251 err= 2.026
itr= 3 neu= 5.6336 moment= 0.0145 te= -2815.87518972 err= 1.857
itr= 4 neu= 3.3977 moment= 0.0035 te= -2817.31460075 err= 1.710
itr= 5 neu= -2.1713 moment= -0.0119 te= -2802.29987343 err= 1.728
itr= 6 neu= 4.0224 moment= -0.0133 te= -2818.41942768 err= 1.493
itr= 7 neu= 4.6123 moment= -0.0072 te= -2817.62851667 err= 1.352
itr= 8 neu= 4.6778 moment= 0.0028 te= -2817.84119496 err= 1.089
itr= 9 neu= 4.3976 moment= -0.0030 te= -2818.81474652 err= 1.030
itr= 10 neu= 3.3018 moment= -0.0022 te= -2813.22198304 err= 1.722
itr= 11 neu= 4.4506 moment= 0.0026 te= -2818.48386577 err= 0.887
itr= 12 neu= 4.3603 moment= -0.0056 te= -2818.33165987 err= 0.968
***msg in spmain...new ew and ez generated:
ew= 0.01113 ez= 0.70000
itr= 13 neu= 3.9587 moment= -0.0047 te= -2819.24308188 err= 0.637
itr= 14 neu= 3.0946 moment= 0.0031 te= -2817.30365391 err= 1.424
itr= 15 neu= 3.6828 moment= 0.0002 te= -2819.22165566 err= 0.952
itr= 16 neu= 3.5597 moment= 0.0000 te= -2819.15591107 err= 0.970
itr= 17 neu= 3.0653 moment= 0.0006 te= -2819.57180659 err= 0.929
itr= 18 neu= 2.8911 moment= 0.0003 te= -2819.51820121 err= 0.996
itr= 19 neu= 3.1092 moment= 0.0001 te= -2819.55415242 err= 0.695
itr= 20 neu= 2.9268 moment= 0.0007 te= -2819.64655100 err= 0.569
***msg in spmain...new ew and ez generated:
ew= -0.18756 ez= 0.70000
itr= 21 neu= 2.5596 moment= 0.0013 te= -2819.57101216 err= 0.956
itr= 22 neu= 2.6551 moment= 0.0009 te= -2819.72135896 err= 0.430
itr= 23 neu= 2.5856 moment= 0.0012 te= -2819.69049057 err= 0.702
itr= 24 neu= 2.2640 moment= 0.0047 te= -2819.40065839 err= 0.925
itr= 25 neu= 2.4656 moment= 0.0019 te= -2819.55368212 err= 0.958
itr= 26 neu= 2.0981 moment= 0.0174 te= -2819.59679525 err= 0.906
itr= 27 neu= 2.1724 moment= 0.0077 te= -2819.68079503 err= 0.806
itr= 28 neu= 1.7253 moment= 0.0376 te= -2819.13334013 err= 1.208
***msg in spmain...new ew and ez generated:
ew= -0.38752 ez= 0.70000
itr= 29 neu= 2.0551 moment= 0.0112 te= -2819.29317403 err= 0.915
itr= 30 neu= 1.2566 moment= 0.3778 te= -2819.37864574 err= 1.212
itr= 31 neu= 1.5603 moment= 0.4998 te= -2819.75296623 err= 0.821
itr= 32 neu= 1.2980 moment= 1.3485 te= -2819.75924976 err= 0.913
itr= 33 neu= -0.0441 moment= 1.6242 te= -2819.79152124 err= 0.597
itr= 34 neu= -1.6907 moment= 1.8916 te= -2819.72507549 err= 0.986
itr= 35 neu= -1.5646 moment= 1.8347 te= -2819.81057435 err= 0.836
itr= 36 neu= -0.6621 moment= 1.7573 te= -2819.75636074 err= 0.948
itr= 37 neu= 1.4454 moment= 0.6880 te= -2819.01990181 err= 1.280
itr= 38 neu= -0.8225 moment= 1.6436 te= -2819.80315565 err= 0.830
itr= 39 neu= -1.1019 moment= 1.5755 te= -2819.83391068 err= 0.625
itr= 40 neu= -0.9425 moment= 1.5204 te= -2819.82062561 err= 0.759
itr= 41 neu= -0.2373 moment= 1.4440 te= -2819.67864861 err= 0.799
itr= 42 neu= -1.5218 moment= 1.5174 te= -2819.84167433 err= 0.534
itr= 43 neu= -1.9027 moment= 1.6950 te= -2819.81462283 err= 0.798
itr= 44 neu= -1.0909 moment= 1.5374 te= -2819.84338646 err= 0.654
itr= 45 neu= -0.1298 moment= 1.5103 te= -2819.71346810 err= 0.739
itr= 46 neu= -1.0494 moment= 1.5769 te= -2819.83891916 err= 0.660
itr= 47 neu= -1.0870 moment= 1.5874 te= -2819.83780143 err= 0.605
itr= 48 neu= -0.6361 moment= 1.5748 te= -2819.70056188 err= 1.054
itr= 49 neu= -0.5633 moment= 1.6226 te= -2819.72994961 err= 1.002
itr= 50 neu= -0.6003 moment= 1.7041 te= -2819.70541469 err= 0.946
itr= 51 neu= 1.2301 moment= 1.6206 te= -2819.82999654 err= 0.360
itr= 52 neu= 1.3531 moment= 1.5694 te= -2819.82801457 err= 0.434
itr= 53 neu= 0.2211 moment= 1.6833 te= -2819.81335380 err= 0.419
itr= 54 neu= -0.9895 moment= 1.7195 te= -2819.78439657 err= 0.816
itr= 55 neu= -0.6481 moment= 1.6921 te= -2819.73875435 err= 0.930
itr= 56 neu= 1.3482 moment= 1.3294 te= -2819.73928504 err= 0.766
itr= 57 neu= 0.2273 moment= 1.5386 te= -2819.76160579 err= 0.645
itr= 58 neu= -1.6821 moment= 1.6136 te= -2819.84278659 err= 0.483
itr= 59 neu= -1.9088 moment= 1.7500 te= -2819.79833903 err= 0.736
itr= 60 neu= -0.6971 moment= 1.5513 te= -2819.80876924 err= 0.385
itr= 61 neu= -0.5069 moment= 1.5723 te= -2819.67380294 err= 1.089
itr= 62 neu= -1.0488 moment= 1.6644 te= -2819.78732587 err= 0.749
itr= 63 neu= -0.3775 moment= 1.6769 te= -2819.75800232 err= 0.976
itr= 64 neu= 0.2400 moment= 1.7204 te= -2819.82681370 err= 0.174
itr= 65 neu= 0.2159 moment= 1.7679 te= -2819.82644430 err= 0.114
itr= 66 neu= 0.0034 moment= 1.8041 te= -2819.82484511 err= 0.141
itr= 67 neu= -0.2685 moment= 1.8397 te= -2819.77999099 err= 0.924
itr= 68 neu= -0.0203 moment= 1.8649 te= -2819.82238072 err= 0.068
itr= 69 neu= 0.0696 moment= 1.8862 te= -2819.81939952 err= 0.271
itr= 70 neu= 0.1637 moment= 1.8944 te= -2819.81839099 err= 0.347
itr= 71 neu= 0.2936 moment= 1.8888 te= -2819.81987026 err= 0.390
itr= 72 neu= 0.4534 moment= 1.8696 te= -2819.82280936 err= 0.382
itr= 73 neu= 0.6270 moment= 1.8381 te= -2819.82618681 err= 0.356
itr= 74 neu= 0.7796 moment= 1.7962 te= -2819.82962793 err= 0.304
itr= 75 neu= 0.7859 moment= 1.7546 te= -2819.83088247 err= 0.142
itr= 76 neu= 0.4264 moment= 1.7275 te= -2819.82441647 err= 0.208
itr= 77 neu= -0.2738 moment= 1.7253 te= -2819.75366431 err= 0.951
itr= 78 neu= -0.3813 moment= 1.7567 te= -2819.76854184 err= 0.935
itr= 79 neu= -0.2302 moment= 1.8018 te= -2819.77322644 err= 0.844
itr= 80 neu= 0.6942 moment= 1.8420 te= -2819.79604817 err= 0.712
itr= 81 neu= 1.5378 moment= 1.6370 te= -2819.83104616 err= 0.544
itr= 82 neu= 1.3503 moment= 1.7591 te= -2819.82354311 err= 0.595
itr= 83 neu= 0.9198 moment= 1.7952 te= -2819.82503159 err= 0.487
itr= 84 neu= 0.2676 moment= 1.7765 te= -2819.81941987 err= 0.345
itr= 85 neu= -0.4593 moment= 1.7799 te= -2819.82341125 err= 0.656
itr= 86 neu= -0.4871 moment= 1.7482 te= -2819.82513681 err= 0.252
itr= 87 neu= -0.6619 moment= 1.7308 te= -2819.71480207 err= 0.982
itr= 88 neu= 1.2733 moment= 1.5359 te= -2819.81882587 err= 0.574
itr= 89 neu= 1.2877 moment= 1.4131 te= -2819.77286207 err= 0.690
itr= 90 neu= -0.6064 moment= 1.5375 te= -2819.61511185 err= 1.100
itr= 91 neu= -1.9805 moment= 2.5484 te= -2819.04059211 err= 1.228
itr= 92 neu= 1.2461 moment= 1.4333 te= -2819.76900665 err= 0.603
itr= 93 neu= 1.3472 moment= 0.9069 te= -2819.37427255 err= 1.175
itr= 94 neu= -1.6220 moment= 1.6564 te= -2819.81703299 err= 0.744
itr= 95 neu= -1.9091 moment= 2.2591 te= -2819.40549403 err= 1.133
itr= 96 neu= 1.2627 moment= 1.4603 te= -2819.78400349 err= 0.600
itr= 97 neu= 1.3673 moment= 0.8236 te= -2819.31517748 err= 1.202
itr= 98 neu= -1.6764 moment= 1.6882 te= -2819.80272320 err= 0.770
itr= 99 neu= -1.8891 moment= 2.1398 te= -2819.51372288 err= 1.077
itr=100 neu= 1.0368 moment= 1.5283 te= -2819.79183697 err= 0.550
itr=101 neu= 1.3389 moment= 1.3038 te= -2819.70564970 err= 0.760
itr=102 neu= -1.0873 moment= 1.6083 te= -2819.82933036 err= 0.675
itr=103 neu= -1.6559 moment= 1.6438 te= -2819.83706517 err= 0.539
itr=104 neu= -1.3066 moment= 1.5860 te= -2819.84240319 err= 0.431
itr=105 neu= -0.7179 moment= 1.5658 te= -2819.81967868 err= 0.377
itr=106 neu= -0.8249 moment= 1.5757 te= -2819.81462082 err= 0.656
itr=107 neu= 0.0221 moment= 1.5266 te= -2819.76081634 err= 0.726
itr=108 neu= -0.7256 moment= 1.5693 te= -2819.82610776 err= 0.263
itr=109 neu= -1.3990 moment= 1.6067 te= -2819.83494789 err= 0.403
itr=110 neu= -1.1988 moment= 1.6085 te= -2819.82657411 err= 0.504
itr=111 neu= -0.4268 moment= 1.5901 te= -2819.71797143 err= 1.063
itr=112 neu= -0.0922 moment= 1.6331 te= -2819.80260103 err= 0.473
itr=113 neu= -0.6476 moment= 1.7157 te= -2819.74344929 err= 0.838
itr=114 neu= 0.6120 moment= 1.6863 te= -2819.82848771 err= 0.082
itr=115 neu= 0.9534 moment= 1.6671 te= -2819.82713228 err= 0.192
itr=116 neu= 0.2242 moment= 1.7009 te= -2819.82133114 err= 0.224
itr=117 neu= -0.5694 moment= 1.7380 te= -2819.82396171 err= 0.449
itr=118 neu= -0.5058 moment= 1.7281 te= -2819.81437473 err= 0.521
itr=119 neu= -0.8451 moment= 1.7558 te= -2819.74218097 err= 0.841
itr=120 neu= 0.6828 moment= 1.6900 te= -2819.82810688 err= 0.072
itr=121 neu= 1.1370 moment= 1.6231 te= -2819.82580646 err= 0.249
itr=122 neu= 0.4454 moment= 1.6610 te= -2819.81987261 err= 0.229
itr=123 neu= -0.5805 moment= 1.6913 te= -2819.83008710 err= -0.013
itr=124 neu= -1.1693 moment= 1.7138 te= -2819.79105345 err= 0.681
itr=125 neu= -0.4429 moment= 1.6821 te= -2819.75690220 err= 1.009
itr=126 neu= 0.3259 moment= 1.6944 te= -2819.82758062 err= 0.072
itr=127 neu= 0.2776 moment= 1.7249 te= -2819.82963251 err= -0.032
itr=128 neu= -0.0836 moment= 1.7567 te= -2819.82719609 err= 0.105
itr=129 neu= -0.4761 moment= 1.8014 te= -2819.81446456 err= 0.515
itr=130 neu= -0.1815 moment= 1.7915 te= -2819.82239482 err= 0.361
itr=131 neu= -0.3034 moment= 1.8174 te= -2819.77531378 err= 0.960
itr=132 neu= 0.0673 moment= 1.8393 te= -2819.82728992 err= -0.134
itr=133 neu= 0.2610 moment= 1.8563 te= -2819.82384441 err= 0.307
itr=134 neu= 0.5615 moment= 1.8576 te= -2819.82139935 err= 0.440
itr=135 neu= 1.0811 moment= 1.8121 te= -2819.82858191 err= 0.346
itr=136 neu= 1.2840 moment= 1.7432 te= -2819.83558050 err= 0.212
itr=137 neu= 1.2195 moment= 1.7094 te= -2819.83612706 err= -0.009
itr=138 neu= 0.7778 moment= 1.7210 te= -2819.83164656 err= -0.016
itr=139 neu= 0.0198 moment= 1.7056 te= -2819.81425885 err= 0.306
itr=140 neu= -0.7850 moment= 1.7313 te= -2819.73897613 err= 0.882
itr=141 neu= 0.3197 moment= 1.6623 te= -2819.81230728 err= 0.342
itr=142 neu= 0.2043 moment= 1.6536 te= -2819.80585125 err= 0.390
itr=143 neu= -0.6534 moment= 1.6926 te= -2819.80844952 err= 0.670
itr=144 neu= -0.2962 moment= 1.6606 te= -2819.77891952 err= 0.704
itr=145 neu= -0.8987 moment= 1.7083 te= -2819.77495432 err= 0.772
itr=146 neu= -0.0276 moment= 1.6651 te= -2819.80035096 err= 0.506
itr=147 neu= -0.2909 moment= 1.6866 te= -2819.78822531 err= 0.710
itr=148 neu= -1.1134 moment= 1.7523 te= -2819.78711635 err= 0.730
itr=149 neu= -0.4779 moment= 1.7345 te= -2819.76296793 err= 0.994
itr=150 neu= 0.3247 moment= 1.7403 te= -2819.82889257 err= -0.114
itr=151 neu= 0.5235 moment= 1.7579 te= -2819.83024049 err= -0.049
itr=152 neu= 0.4538 moment= 1.7674 te= -2819.82980847 err= -0.029
itr=153 neu= 0.2938 moment= 1.7718 te= -2819.82979616 err= -0.160
itr=154 neu= 0.0605 moment= 1.7771 te= -2819.82836592 err= -0.012
itr=155 neu= -0.2451 moment= 1.7939 te= -2819.77279021 err= 0.920
itr=156 neu= 0.2711 moment= 1.8085 te= -2819.82805949 err= 0.067
itr=157 neu= 0.6410 moment= 1.8177 te= -2819.82503275 err= 0.369
itr=158 neu= 1.0375 moment= 1.7857 te= -2819.82991828 err= 0.292
itr=159 neu= 1.1134 moment= 1.7521 te= -2819.83302801 err= 0.148
itr=160 neu= 0.8670 moment= 1.7559 te= -2819.83183083 err= 0.170
itr=161 neu= 0.4174 moment= 1.7422 te= -2819.82767872 err= 0.082
itr=162 neu= -0.1804 moment= 1.7399 te= -2819.80763479 err= 0.431
itr=163 neu= -0.9327 moment= 1.7756 te= -2819.76056909 err= 0.838
itr=164 neu= -0.1140 moment= 1.7255 te= -2819.80566685 err= 0.402
itr=165 neu= -0.2304 moment= 1.7339 te= -2819.75567968 err= 0.961
itr=166 neu= 0.0066 moment= 1.7584 te= -2819.82110967 err= 0.173
itr=167 neu= -0.2729 moment= 1.7977 te= -2819.77374355 err= 0.924
itr=168 neu= -0.0136 moment= 1.8293 te= -2819.82416771 err= 0.222
itr=169 neu= 0.1018 moment= 1.8564 te= -2819.81847934 err= 0.417
itr=170 neu= 0.3134 moment= 1.8693 te= -2819.81582917 err= 0.491
itr=171 neu= 0.7372 moment= 1.8636 te= -2819.81703846 err= 0.555
itr=172 neu= 1.2194 moment= 1.7850 te= -2819.83108831 err= 0.351
itr=173 neu= 1.2291 moment= 1.7394 te= -2819.83432879 err= 0.199
itr=174 neu= 0.8740 moment= 1.7409 te= -2819.83045560 err= 0.108
itr=175 neu= 0.1020 moment= 1.7226 te= -2819.81362397 err= 0.334
itr=176 neu= -0.7192 moment= 1.7401 te= -2819.72148434 err= 0.933
itr=177 neu= 0.6670 moment= 1.6548 te= -2819.81843165 err= 0.357
itr=178 neu= 0.7354 moment= 1.6240 te= -2819.81209307 err= 0.422
itr=179 neu= -0.3547 moment= 1.6426 te= -2819.72078637 err= 1.023
itr=180 neu= -0.8844 moment= 1.6993 te= -2819.76065789 err= 0.840
itr=181 neu= 0.0295 moment= 1.6672 te= -2819.80830507 err= 0.403
itr=182 neu= -0.2025 moment= 1.6948 te= -2819.79973129 err= 0.514
itr=183 neu= -0.9557 moment= 1.7585 te= -2819.75810731 err= 0.832
itr=184 neu= -0.1638 moment= 1.7274 te= -2819.80008504 err= 0.522
itr=185 neu= -0.3382 moment= 1.7554 te= -2819.75241753 err= 1.002
itr=186 neu= -0.4671 moment= 1.8040 te= -2819.79598910 err= 0.703
itr=187 neu= 0.2809 moment= 1.7774 te= -2819.82614755 err= 0.027
itr=188 neu= 0.5679 moment= 1.7724 te= -2819.82827040 err= 0.098
itr=189 neu= 0.4755 moment= 1.7664 te= -2819.82825637 err= 0.014
itr=190 neu= 0.1145 moment= 1.7636 te= -2819.82356408 err= 0.184
itr=191 neu= -0.3755 moment= 1.7828 te= -2819.77136778 err= 0.946
itr=192 neu= -0.3684 moment= 1.8140 te= -2819.77640597 err= 0.886
itr=193 neu= 0.2690 moment= 1.8351 te= -2819.81898067 err= 0.447
itr=194 neu= 0.9809 moment= 1.8359 te= -2819.81078436 err= 0.620
itr=195 neu= 1.4226 moment= 1.7272 te= -2819.83128811 err= 0.486
itr=196 neu= 1.3513 moment= 1.7184 te= -2819.83474417 err= 0.374
itr=197 neu= 0.8782 moment= 1.7520 te= -2819.82973867 err= 0.276
itr=198 neu= 0.0267 moment= 1.7369 te= -2819.80984220 err= 0.399
itr=199 neu= -0.8243 moment= 1.7569 te= -2819.76037461 err= 0.893
itr=200 neu= -0.0533 moment= 1.6917 te= -2819.79109266 err= 0.505
itr=201 neu= -0.4174 moment= 1.7018 te= -2819.71159657 err= 1.014
itr=202 neu= -0.9979 moment= 1.7531 te= -2819.77205743 err= 0.827
itr=203 neu= -0.2439 moment= 1.7271 te= -2819.75666042 err= 0.928
itr=204 neu= 0.6136 moment= 1.7425 te= -2819.82757139 err= 0.253
itr=205 neu= 0.7047 moment= 1.7596 te= -2819.82738196 err= 0.332
itr=206 neu= 0.3985 moment= 1.7702 te= -2819.82543590 err= 0.206
itr=207 neu= -0.1085 moment= 1.7836 te= -2819.81158545 err= 0.399
itr=208 neu= -0.7522 moment= 1.8255 te= -2819.71025326 err= 0.943
itr=209 neu= 0.6519 moment= 1.7548 te= -2819.82680828 err= 0.190
itr=210 neu= 1.1482 moment= 1.6703 te= -2819.82651279 err= 0.339
itr=211 neu= 0.5314 moment= 1.6888 te= -2819.81660193 err= 0.340
itr=212 neu= -0.5485 moment= 1.6997 te= -2819.82259730 err= 0.214
itr=213 neu= -1.2899 moment= 1.7171 te= -2819.80943197 err= 0.688
itr=214 neu= -0.7980 moment= 1.6851 te= -2819.75709993 err= 0.862
itr=215 neu= 1.2024 moment= 1.5357 te= -2819.81081113 err= 0.514
itr=216 neu= 1.1137 moment= 1.5184 te= -2819.79869831 err= 0.555
itr=217 neu= -0.4717 moment= 1.5811 te= -2819.69312081 err= 1.070
itr=218 neu= -1.4942 moment= 1.6749 te= -2819.80690360 err= 0.670
itr=219 neu= -1.0975 moment= 1.6670 te= -2819.78569555 err= 0.765
itr=220 neu= 0.2806 moment= 1.6284 te= -2819.81035118 err= 0.366
itr=221 neu= 0.2309 moment= 1.6476 te= -2819.81013529 err= 0.364
itr=222 neu= -0.5897 moment= 1.7028 te= -2819.82705376 err= 0.476
itr=223 neu= -0.5937 moment= 1.7085 te= -2819.82900729 err= 0.416
itr=224 neu= -0.2603 moment= 1.6867 te= -2819.78924351 err= 0.660
itr=225 neu= -0.7746 moment= 1.7342 te= -2819.73652486 err= 0.860
itr=226 neu= 0.7286 moment= 1.6668 te= -2819.82269677 err= 0.261
itr=227 neu= 0.9312 moment= 1.6321 te= -2819.81632180 err= 0.356
itr=228 neu= -0.1098 moment= 1.6641 te= -2819.79646024 err= 0.554
itr=229 neu= -1.1759 moment= 1.7167 te= -2819.79721922 err= 0.677
itr=230 neu= -0.7192 moment= 1.6973 te= -2819.75031597 err= 0.827
itr=231 neu= 1.2806 moment= 1.5207 te= -2819.81165565 err= 0.444
itr=232 neu= 1.1314 moment= 1.5391 te= -2819.80776834 err= 0.456
itr=233 neu= -0.3919 moment= 1.6053 te= -2819.76049903 err= 0.830
itr=234 neu= -1.7385 moment= 1.8137 te= -2819.76542317 err= 0.776
itr=235 neu= -0.9170 moment= 1.6895 te= -2819.77616795 err= 0.787
itr=236 neu= 1.2338 moment= 1.5576 te= -2819.81975958 err= 0.340
itr=237 neu= 1.2819 moment= 1.5111 te= -2819.80924345 err= 0.447
itr=238 neu= -0.1828 moment= 1.6162 te= -2819.78713436 err= 0.629
itr=239 neu= -1.5527 moment= 1.7192 te= -2819.80226471 err= 0.634
itr=240 neu= -1.1497 moment= 1.6767 te= -2819.80028120 err= 0.652
itr=241 neu= 0.1911 moment= 1.6239 te= -2819.80779652 err= 0.450
itr=242 neu= 0.1410 moment= 1.6367 te= -2819.81001198 err= 0.448
itr=243 neu= -0.6000 moment= 1.6894 te= -2819.83396108 err= -0.373
itr=244 neu= -0.9130 moment= 1.7141 te= -2819.76438307 err= 0.754
itr=245 neu= 0.2812 moment= 1.6638 te= -2819.82089453 err= 0.335
itr=246 neu= 0.4634 moment= 1.6644 te= -2819.82504403 err= 0.244
itr=247 neu= -0.1231 moment= 1.6851 te= -2819.81532732 err= 0.490
itr=248 neu= -0.7911 moment= 1.7339 te= -2819.74080581 err= 0.807
itr=249 neu= 0.4030 moment= 1.6810 te= -2819.82640854 err= 0.209
itr=250 neu= 0.7382 moment= 1.6689 te= -2819.83020377 err= 0.073
*** no convergence
interval=250 cpu time= 672.14 sec
sdftyp=gga91 reltyp=nrl dmpc= 0.02300
FeCo
itr=250 neu 0.7382 chr,spn 9.2500 1.6689 intc,ints 0.3503 -0.0266
rms err= 0.005 0.003 -0.095 0.073
ef= 0.0986126 0.1156859 def= 3.5883286 150.8110792
total energy= -2819.8302038







*** type-FeCo Co (z= 27.0) ***
core charge in the muffin-tin sphere =17.9999652
valence charge in the cell (spin up ) = 0.38391(s) 0.10109(p) 5.04266(d)
valence charge in the cell (spin down) = 0.33145(s) 0.11455(p) 2.81753(d)
total charge= 26.79115 valence charge (up/down)= 5.52766 3.26353
spin moment= 2.26413 orbital moment= 0.00000

core level (spin up )
-551.8564903 Ry(1s) -64.2415174 Ry(2s) -55.6934547 Ry(2p)
-6.7507717 Ry(3s) -4.2022869 Ry(3p)
core level (spin down)
-551.8393987 Ry(1s) -64.1351063 Ry(2s) -55.6097270 Ry(2p)
-6.5487452 Ry(3s) -4.0037390 Ry(3p)

hyperfine field of Co
-2.923 KG (core= -249.361 KG valence= 246.438 KG )
core contribution
-7.462 KG(1s) -524.793 KG(2s) 282.893 KG(3s)

charge density at the nucleus
13327.3649 (core= 13323.8563 valence= 3.5086 )
core contribution
12055.6194(1s) 1108.5161(2s) 159.7208(3s)



*** type-FeCo Ni (z= 28.0) ***
core charge in the muffin-tin sphere =18.0000000
valence charge in the cell (spin up ) = 0.07756(s) 0.05690(p) 4.47303(d)
valence charge in the cell (spin down) = 0.09702(s) 0.06556(p) 4.45519(d)
total charge= 27.22526 valence charge (up/down)= 4.60750 4.61777
spin moment= -0.01027 orbital moment= 0.00000

core level (spin up )
-605.7031856 Ry(1s) -79.8479327 Ry(2s) -70.8543789 Ry(2p)
-14.7768299 Ry(3s) -11.9355187 Ry(3p)
core level (spin down)
-605.6862400 Ry(1s) -79.8306188 Ry(2s) -70.8371661 Ry(2p)
-14.7597734 Ry(3s) -11.9184531 Ry(3p)

hyperfine field of Ni
-88.974 KG (core= -0.951 KG valence= -88.023 KG )
core contribution
-0.322 KG(1s) -1.923 KG(2s) 1.294 KG(3s)

charge density at the nucleus
14930.8729 (core= 14929.3990 valence= 1.4740 )
core contribution
13453.7339(1s) 1252.3107(2s) 223.3543(3s)





sbtime report
routine 1 2 3 4
count 1442204 1441890 1441601 500
cpu(sec) 2914.60 713.58 354.59 3.73

cpu used 672.41 sec

________________________________________________________________


What Shall I do?

Sincerely
Taewon Jin

[Re:03] no convergence in Transition metal binary alloy with large volume

Posted on : June 12, 2018 (Tue) 23:31:21

by Administrator

Dear Taewon,

no problem.
However, if you want to compare the energy with other calculations for very different volumes, you have to take care of the atomic sphere (or muffin-tin) radii etc. so that all these calculations are compatible to each other.

Best regards,

KKR Administrator

[Re:02] no convergence in Transition metal binary alloy with large volume

Posted on : June 12, 2018 (Tue) 23:06:35

by Taewon Jin

Dear Administrator

I want to use "total energy", "valence charge in the cell" and "spin moment" result from the calculation.


Are that parameters (total energy, valence charge, spin moment) meaningful if empty sphere introduced?

[Re:01] no convergence in Transition metal binary alloy with large volume

Posted on : June 12, 2018 (Tue) 17:03:08

by Administrator

Dear Taewon,

If the lattice constant is unrealistically big like this case, the calculation becomes almost atomic like calculation. In such cases, you have to introduce empty sphere to cover the open space. For example, the following input will surely give a convergence. However, be careful if such a calculation is meaningful.

Best regards,

KKR Administrator

c----------------------Fe------------------------------------
go data/febig
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
bcc 8.54339 , , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.0 sra mjwasa mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 8 500 0.01
c------------------------------------------------------------
c ntyp
2
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Fe 2 1 0.0 2
26 75
27 25
Vc 1 1.2 0.0 0 0 100
c------------------------------------------------------------
c natm
4
c------------------------------------------------------------
c atmicx(in the unit of a) atmtyp
0 0 0 Fe
1/2x 0y 0z Vc
0x 1/2y 0z Vc
0x 0y 1/2z Vc