[Re:02] I encountered an error from the beginning of use,I feel blocked, please help me.

Posted on : July 11, 2017 (Tue) 21:46:17

by khadija chafai

Dear Professors,
Dear Hitoshi GOMI,
Thank you for your reply.
I applied your remark and it worked.
I have another question: I worked on the same system, but this time, i considered a face centered cubic structure for my Fe/Cu multilayers, I found a spin moment of iron equal to 0 for, all percentages of the iron or copper.

Is that logical? What's the cause ?
I have to act on what parameter?
my in put file for Cu0.1Fe0.9 is :
---------------------------------- 0 ----------------------------------
# now # can be used as comment lines as well
#--------------------------------------------
go data/Cu0.1Fe0.9 fcc 5.403482491743,1.0,1.0,90.0,90.0,90.0,
0.001 1.2 sra vwn mag 2nd
update 5 100 0.020
1
#--------------------------------------------
# name of type, number of components, rtr,
# field, lmax, atomic number, concentration
#--------------------------------------------
CuFe 2 0 0.0 2 29 10
26 90
1
0.00000000 0.00000000 0.00000000 CuFe

and my output file for Cu0.1Fe0.9 is :
8-Jul-2017
meshr mse ng mxl
400 35 15 3



data read in
go=go file=data/Cu0.1Fe0.9
brvtyp=fcc a= 5.40348 c/a= 1.00000 b/a= 1.00000
alpha= 90.0 beta= 90.0 gamma= 90.0
edelt= 1.0E-03 ewidth= 1.200 reltyp=sra sdftyp=vwn magtyp=mag
record=2nd outtyp=update bzqlty=5 maxitr=100 pmix= 0.02000
ntyp= 1 natm= 1 ncmpx= 2


complex energy mesh
1( -1.2000, 0.0000) 2( -1.1998, 0.0030) 3( -1.1990, 0.0070)
4( -1.1970, 0.0121) 5( -1.1928, 0.0186) 6( -1.1849, 0.0267)
7( -1.1710, 0.0368) 8( -1.1478, 0.0489) 9( -1.1111, 0.0629)
10( -1.0562, 0.0779) 11( -0.9792, 0.0930) 12( -0.8787, 0.1063)
13( -0.7577, 0.1158) 14( -0.6240, 0.1199) 15( -0.4891, 0.1179)
16( -0.3646, 0.1104) 17( -0.2591, 0.0988) 18( -0.1764, 0.0850)
19( -0.1156, 0.0708) 20( -0.0735, 0.0575) 21( -0.0455, 0.0458)
22( -0.0276, 0.0360) 23( -0.0165, 0.0280) 24( -0.0098, 0.0216)
25( -0.0057, 0.0165) 26( -0.0033, 0.0126) 27( -0.0019, 0.0096)
28( -0.0011, 0.0073) 29( -0.0006, 0.0055) 30( -0.0004, 0.0042)
31( -0.0002, 0.0032) 32( -0.0001, 0.0024) 33( -0.0001, 0.0018)
34( -0.0000, 0.0014) 35( -0.0000, 0.0010)

file to be accessed=data/Cu0.1Fe0.9
created

lattice constant
bravais=fcc a= 5.40348 c/a= 1.0000 b/a= 1.0000
alpha= 90.00 beta= 90.00 gamma= 90.00

primitive translation vectors
a=( 0.00000 0.50000 0.50000)
b=( 0.50000 0.00000 0.50000)
c=( 0.50000 0.50000 0.00000)

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

type of site
type=CuFe rmt= 0.35355 field= 0.000 lmxtyp= 2
component= 1 anclr= 29. conc= 0.1000
component= 2 anclr= 26. conc= 0.9000

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

***wrn in spmain...eof detected; data generated
***msg in spmain...new ew, ez generated
ew= 0.09998 ez= 0.80300

preta= 0.44780 eta= 0.44780

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= 8 nt= 302 nrpt= 141 nk= 47 nd= 1

itr= 1 rms error = 0.551
itr= 2 rms error = -0.131
itr= 3 rms error = -0.617
itr= 4 rms error = -0.816
itr= 5 rms error = -1.486
itr= 6 rms error = -1.697
itr= 7 rms error = -2.121
itr= 8 rms error = -2.843
itr= 9 rms error = -3.388
itr= 10 rms error = -3.379
itr= 11 rms error = -3.885
itr= 12 rms error = -4.723
itr= 13 rms error = -4.921
itr= 14 rms error = -5.182
itr= 15 rms error = -6.139
interval= 15 cpu time= 0.01 sec

nl cnf energy
-----------------------------------
1s 2.000 -642.0511
2s 2.000 -76.8075
2p 6.000 -67.4821
3s 2.000 -8.6020
3p 6.000 -5.6974
3d 9.000 -0.8335
4s 2.000 -0.5406



itr= 1 rms error = 0.245
itr= 2 rms error = -0.412
itr= 3 rms error = -0.968
itr= 4 rms error = -1.457
itr= 5 rms error = -2.013
itr= 6 rms error = -1.939
itr= 7 rms error = -2.969
itr= 8 rms error = -2.905
itr= 9 rms error = -3.629
itr= 10 rms error = -4.314
itr= 11 rms error = -4.424
itr= 12 rms error = -4.622
itr= 13 rms error = -5.397
itr= 14 rms error = -5.756
itr= 15 rms error = -6.237
interval= 15 cpu time= 0.01 sec

nl cnf energy
-----------------------------------
1s 2.000 -508.5203
2s 2.000 -59.2074
2p 6.000 -51.1807
3s 2.000 -6.8027
3p 6.000 -4.4563
3d 6.000 -0.6696
4s 2.000 -0.4930



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

core configuration for Z= 29
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= 26
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 *****
CuFe
itr= 1 neu= -8.2949 moment= 0.0001 te= -2610.2550114 err= 1.294
itr= 2 neu= -8.2865 moment= 0.0031 te= -2610.6655582 err= 1.275
itr= 3 neu= -7.0125 moment= 0.0119 te= -2614.1170729 err= 1.196
itr= 4 neu= -3.7793 moment= 0.0069 te= -2619.9723971 err= 0.937
itr= 5 neu= 0.2331 moment= -0.0017 te= -2614.4786359 err= 0.595
itr= 6 neu= 1.2864 moment= -0.0091 te= -2614.5363510 err= 0.600
itr= 7 neu= -0.0708 moment= -0.0112 te= -2614.6690031 err= 0.590
itr= 8 neu= -2.3544 moment= -0.0186 te= -2618.8447324 err= 0.301
itr= 9 neu= -3.8619 moment= -0.0166 te= -2620.4341313 err= 0.400
itr= 10 neu= -4.2441 moment= -0.0215 te= -2620.4304862 err= 0.297
itr= 11 neu= -3.6772 moment= 0.0106 te= -2620.2261681 err= 0.521
itr= 12 neu= -2.9233 moment= -0.0007 te= -2619.8668226 err= -0.448
itr= 13 neu= -2.4493 moment= -0.0053 te= -2619.2987484 err= 0.254
itr= 14 neu= -2.2477 moment= -0.0033 te= -2618.9347012 err= 0.190
***msg in spmain...new ew and ez generated:
ew= 0.28533 ez= 0.80000
itr= 15 neu= -2.3179 moment= -0.0003 te= -2619.1470742 err= 0.043
itr= 16 neu= -2.4559 moment= 0.0011 te= -2619.4771638 err= -0.322
itr= 17 neu= -2.5023 moment= 0.0017 te= -2619.5700307 err= -0.489
itr= 18 neu= -2.4370 moment= 0.0020 te= -2619.4721800 err= -0.492
itr= 19 neu= -2.3057 moment= 0.0026 te= -2619.2371309 err= -0.344
itr= 20 neu= -2.1810 moment= 0.0024 te= -2619.0165390 err= -0.234
itr= 21 neu= -2.1090 moment= 0.0018 te= -2618.9476545 err= -0.256
itr= 22 neu= -2.0643 moment= 0.0012 te= -2618.9460580 err= -0.343
***msg in spmain...new ew and ez generated:
ew= 0.48325 ez= 0.80000
itr= 23 neu= -2.0088 moment= 0.0005 te= -2618.9428691 err= -0.368
itr= 24 neu= -1.9307 moment= 0.0007 te= -2618.8978627 err= -0.364
itr= 25 neu= -1.8236 moment= 0.0007 te= -2618.7260865 err= -0.379
itr= 26 neu= -1.7080 moment= 0.0004 te= -2618.4979812 err= -0.261
itr= 27 neu= -1.6222 moment= 0.0001 te= -2618.4462962 err= -0.293
itr= 28 neu= -1.5564 moment= -0.0000 te= -2618.5090611 err= -0.456
itr= 29 neu= -1.4717 moment= -0.0000 te= -2618.4433198 err= -0.512
***msg in spmain...new ew and ez generated:
ew= 0.65824 ez= 0.80000
itr= 30 neu= -1.3582 moment= -0.0001 te= -2618.2844339 err= -0.414
itr= 31 neu= -1.2572 moment= -0.0001 te= -2618.2238810 err= -0.426
itr= 32 neu= -1.1597 moment= -0.0001 te= -2618.0572428 err= -0.372
itr= 33 neu= -1.0664 moment= -0.0001 te= -2617.8637968 err= -0.327
itr= 34 neu= -0.9853 moment= -0.0001 te= -2617.7071851 err= -0.316
itr= 35 neu= -0.9140 moment= -0.0000 te= -2617.5705310 err= -0.320
itr= 36 neu= -0.8474 moment= -0.0000 te= -2617.4789737 err= -0.351
***msg in spmain...new ew and ez generated:
ew= 0.83323 ez= 0.80000
itr= 37 neu= -0.7802 moment= -0.0000 te= -2617.4413883 err= -0.413
itr= 38 neu= -0.7042 moment= -0.0000 te= -2617.3503127 err= -0.437
itr= 39 neu= -0.6176 moment= 0.0000 te= -2617.2112527 err= -0.418
itr= 40 neu= -0.5279 moment= 0.0000 te= -2617.1567900 err= -0.468
itr= 41 neu= -0.4371 moment= 0.0000 te= -2617.1606877 err= -0.542
itr= 42 neu= -0.3439 moment= 0.0000 te= -2617.1637784 err= -0.554
itr= 43 neu= -0.2498 moment= 0.0000 te= -2617.1643833 err= -0.673
itr= 44 neu= -0.1639 moment= 0.0000 te= -2617.1644581 err= -0.876
itr= 45 neu= -0.0883 moment= 0.0000 te= -2617.1644346 err= -0.992
***msg in spmain...new ew and ez generated:
ew= 1.02529 ez= 0.80000
itr= 46 neu= -0.0291 moment= 0.0000 te= -2617.1644878 err= -0.963
itr= 47 neu= 0.0116 moment= 0.0000 te= -2617.1646794 err= -1.007
itr= 48 neu= 0.0360 moment= 0.0000 te= -2617.1648631 err= -1.101
itr= 49 neu= 0.0480 moment= -0.0000 te= -2617.1649952 err= -1.162
itr= 50 neu= 0.0513 moment= -0.0000 te= -2617.1650779 err= -1.194
itr= 51 neu= 0.0491 moment= -0.0000 te= -2617.1651275 err= -1.232
itr= 52 neu= 0.0439 moment= -0.0000 te= -2617.1651565 err= -1.276
itr= 53 neu= 0.0370 moment= -0.0000 te= -2617.1651721 err= -1.325
itr= 54 neu= 0.0298 moment= -0.0000 te= -2617.1651787 err= -1.375
itr= 55 neu= 0.0229 moment= -0.0000 te= -2617.1651806 err= -1.425
itr= 56 neu= 0.0168 moment= -0.0000 te= -2617.1651809 err= -1.467
itr= 57 neu= 0.0118 moment= -0.0000 te= -2617.1651816 err= -1.499
itr= 58 neu= 0.0079 moment= -0.0000 te= -2617.1651828 err= -1.541
itr= 59 neu= 0.0053 moment= -0.0000 te= -2617.1651845 err= -1.590
itr= 60 neu= 0.0036 moment= 0.0000 te= -2617.1651863 err= -1.640
itr= 61 neu= 0.0028 moment= 0.0000 te= -2617.1651881 err= -1.688
itr= 62 neu= 0.0024 moment= 0.0000 te= -2617.1651899 err= -1.735
itr= 63 neu= 0.0024 moment= 0.0000 te= -2617.1651913 err= -1.784
itr= 64 neu= 0.0026 moment= 0.0000 te= -2617.1651922 err= -1.832
itr= 65 neu= 0.0028 moment= 0.0000 te= -2617.1651928 err= -1.879
itr= 66 neu= 0.0029 moment= 0.0000 te= -2617.1651929 err= -1.929
itr= 67 neu= 0.0029 moment= 0.0000 te= -2617.1651926 err= -1.982
itr= 68 neu= 0.0029 moment= 0.0000 te= -2617.1651920 err= -2.040
itr= 69 neu= 0.0028 moment= 0.0000 te= -2617.1651912 err= -2.103
itr= 70 neu= 0.0026 moment= -0.0000 te= -2617.1651902 err= -2.169
itr= 71 neu= 0.0024 moment= -0.0000 te= -2617.1651891 err= -2.234
itr= 72 neu= 0.0022 moment= -0.0000 te= -2617.1651879 err= -2.294
itr= 73 neu= 0.0020 moment= -0.0000 te= -2617.1651868 err= -2.355
itr= 74 neu= 0.0018 moment= -0.0000 te= -2617.1651857 err= -2.416
itr= 75 neu= 0.0016 moment= -0.0000 te= -2617.1651846 err= -2.479
itr= 76 neu= 0.0014 moment= -0.0000 te= -2617.1651836 err= -2.543
itr= 77 neu= 0.0013 moment= -0.0000 te= -2617.1651827 err= -2.607
itr= 78 neu= 0.0011 moment= -0.0000 te= -2617.1651818 err= -2.671
itr= 79 neu= 0.0010 moment= -0.0000 te= -2617.1651811 err= -2.735
itr= 80 neu= 0.0008 moment= 0.0000 te= -2617.1651804 err= -2.800
itr= 81 neu= 0.0007 moment= 0.0000 te= -2617.1651798 err= -2.865
itr= 82 neu= 0.0006 moment= 0.0000 te= -2617.1651793 err= -2.931
itr= 83 neu= 0.0005 moment= 0.0000 te= -2617.1651788 err= -2.999
itr= 84 neu= 0.0004 moment= 0.0000 te= -2617.1651783 err= -3.068
itr= 85 neu= 0.0004 moment= 0.0000 te= -2617.1651780 err= -3.138
itr= 86 neu= 0.0003 moment= 0.0000 te= -2617.1651777 err= -3.209
itr= 87 neu= 0.0003 moment= 0.0000 te= -2617.1651774 err= -3.281
itr= 88 neu= 0.0002 moment= 0.0000 te= -2617.1651772 err= -3.354
itr= 89 neu= 0.0002 moment= -0.0000 te= -2617.1651769 err= -3.427
itr= 90 neu= 0.0002 moment= -0.0000 te= -2617.1651768 err= -3.501
itr= 91 neu= 0.0002 moment= -0.0000 te= -2617.1651766 err= -3.576
itr= 92 neu= 0.0001 moment= -0.0000 te= -2617.1651765 err= -3.651
itr= 93 neu= 0.0001 moment= -0.0000 te= -2617.1651763 err= -3.728
itr= 94 neu= 0.0001 moment= -0.0000 te= -2617.1651762 err= -3.806
itr= 95 neu= 0.0001 moment= -0.0000 te= -2617.1651761 err= -3.885
itr= 96 neu= 0.0001 moment= -0.0000 te= -2617.1651761 err= -3.965
itr= 97 neu= 0.0001 moment= -0.0000 te= -2617.1651760 err= -4.045
itr= 98 neu= 0.0000 moment= -0.0000 te= -2617.1651760 err= -4.127
itr= 99 neu= 0.0000 moment= 0.0000 te= -2617.1651759 err= -4.210
itr=100 neu= 0.0000 moment= 0.0000 te= -2617.1651759 err= -4.293
*** no convergence
interval=100 cpu time= 52.91 sec
sdftyp=vwn reltyp=sra dmpc= 0.02000
CuFe
itr=100 neu 0.0000 chr,spn 8.3000 0.0000 intc,ints 1.1502 -0.0000
rms err= -4.308 -4.293 -4.308 -4.293
ef= 1.6320405 1.6320405 def= 6.8276646 6.8276646
total energy= -2617.1651759







*** type-CuFe Cu (z= 29.0) ***
core charge in the muffin-tin sphere =17.9671759
valence charge in the cell (spin up ) = 0.24301(s) 0.30969(p) 4.42658(d)
valence charge in the cell (spin down) = 0.24301(s) 0.30969(p) 4.42658(d)
total charge= 27.92575 valence charge (up/down)= 4.97929 4.97929
spin moment= 0.00000 orbital moment= 0.00000

core level (spin up )
-647.4178957 Ry(1s) -76.3249457 Ry(2s) -65.7291746 Ry(2p)
-6.8145320 Ry(3s) -3.7207340 Ry(3p)
core level (spin down)
-647.4178957 Ry(1s) -76.3249457 Ry(2s) -65.7291746 Ry(2p)
-6.8145320 Ry(3s) -3.7207340 Ry(3p)

hyperfine field of Cu
0.000 KG (core= 0.000 KG valence= -0.000 KG )
core contribution
-0.000 KG(1s) -0.000 KG(2s) 0.000 KG(3s)

charge density at the nucleus
22081.5057 (core= 22064.5696 valence= 16.6011 )
core contribution
19847.2981(1s) 1931.8977(2s) 285.3739(3s)



*** type-CuFe Fe (z= 26.0) ***
core charge in the muffin-tin sphere =17.8868325
valence charge in the cell (spin up ) = 0.18271(s) 0.23068(p) 3.06388(d)
valence charge in the cell (spin down) = 0.18271(s) 0.23068(p) 3.06388(d)
total charge= 24.84137 valence charge (up/down)= 3.47727 3.47727
spin moment= 0.00000 orbital moment= 0.00000

core level (spin up )
-510.9627084 Ry(1s) -57.9312896 Ry(2s) -49.1118910 Ry(2p)
-4.7855712 Ry(3s) -2.3401893 Ry(3p)
core level (spin down)
-510.9627084 Ry(1s) -57.9312896 Ry(2s) -49.1118910 Ry(2p)
-4.7855712 Ry(3s) -2.3401893 Ry(3p)

hyperfine field of Fe
0.000 KG (core= 0.000 KG valence= -0.000 KG )
core contribution
0.000 KG(1s) -0.000 KG(2s) 0.000 KG(3s)

charge density at the nucleus
15010.6107 (core= 14996.6245 valence= 13.7954 )
core contribution
13544.6443(1s) 1269.6871(2s) 182.2930(3s)





sbtime report
routine 1 2 3 4
count 105562 105562 105562 200
cpu(sec) 21.23 12.49 9.16 0.26

cpu used 53.13 sec

Please answer me

Thank you very much for your interest in my questions.