[DFTB-Plus-User] Spin polarized NEGF calculation on iron nanocontact
Wynand Dednam
wdednam at gmail.com
Thu May 24 19:01:00 CEST 2018
Dear DFTB+ users,
I want to calculate the spin-polarized transport through an iron
nanocontact in a NEGF calculation.
I used the SiNW cluster example as inspiration, read all the relevant parts
of the manual, including the 2D Carbon tutorial. But I could not find an
example with spin polarization.
The lead calculations run correctly, but the GreensFunction calculation
crashes just when the SCC cycles are about to begin, with the following
error:
forrtl: severe (24): end-of-file during read, unit 29, file
/home/dednamw/DFTB+/Fe/Fe1004Ktiptip308/Fe1004Ktiptip308frame5524000_spinpol/shiftcont_source.dat
Image PC Routine Line
Source
dftb+ 00000000009243C3 Unknown Unknown Unknown
dftb+ 000000000095D9ED Unknown Unknown Unknown
dftb+ 000000000095BA4E Unknown Unknown Unknown
dftb+ 0000000000447FB4 dftbplus_mp_uploa 3083
dftb+.F90
dftb+ 0000000000430DEA dftbplus_mp_dftbp 413
dftb+.F90
dftb+ 000000000040803C MAIN__ 8 main.F90
dftb+ 0000000000407FDE Unknown Unknown Unknown
libc.so.6 0000003F69C1ED1D Unknown Unknown Unknown
dftb+ 0000000000407EE9 Unknown Unknown Unknown
It seems like the shiftcont_drain.dat and shiftcont_source.dat, which I
generated in two separate calculations, cannot be read during the
GreensFunction calculation, or that some information is missing from these
files? Below I paste the input device file:
Geometry = GenFormat {
<<< 'iron_contact.gen'
}
Transport {
Device {
AtomRange = 1 208
FirstLayerAtoms = 1 208
}
Contact {
Id = "source"
AtomRange = 209 308
FermiLevel [eV] = -0.4658
Potential = 0.0
}
Contact {
Id = "drain"
AtomRange = 309 408
FermiLevel [eV] = -0.4658
Potential = 0.0
}
Task = UploadContacts{}
}
Hamiltonian = DFTB {
SCC = Yes
MaxSCCIterations = 1000
SCCTolerance = 1.0E-8
MaxAngularMomentum = {
Fe = "d"
}
#ReadInitialCharges = Yes
SpinPolarisation = Colinear {
UnpairedElectrons = 300.0
}
SpinConstants = {
Fe = {
-0.016 -0.012 -0.003
-0.012 -0.029 -0.001
-0.003 -0.001 -0.015
}
}
Filling = Fermi {
Temperature [Kelvin] = 20
}
SlaterKosterFiles = {
Fe-Fe = "./Fe-Fe.skf"
}
Electrostatics = Poisson {
Poissonbox [Angstrom] = 30.0 30.0 30.0
MinimalGrid [Angstrom] = 0.4 0.4 0.4
AtomDensityTolerance = 1e-5
BuildBulkPotential = Yes
SavePotential = Yes
PoissonAccuracy = 1e-5
BoundaryRegion = Circle{}
}
Eigensolver = GreensFunction {
# FirstLayerAtoms = 1 25
Delta [eV] = 1e-4
ContourPoints = 20 20
LowestEnergy [eV] = -60.0
EnclosedPoles = 3
}
}
And the input geometry:
408 C
Fe
1 1 3.5274 9.5586 -1.2772
2 1 6.3974 6.6886 -1.2772
3 1 3.5274 6.6886 -1.2772
4 1 9.2674 6.6886 -1.2772
5 1 12.1374 6.6886 -1.2772
6 1 0.6574 9.5586 -1.2772
7 1 6.3974 9.5586 -1.2772
8 1 9.2674 12.4286 -1.2772
9 1 12.1374 9.5586 -1.2772
10 1 0.6574 12.4286 -1.2772
11 1 3.5274 12.4286 -1.2772
12 1 6.3974 12.4286 -1.2772
13 1 12.1374 12.4286 -1.2772
14 1 0.6574 6.6886 -1.2772
15 1 9.2674 9.5586 -1.2772
16 1 9.2674 3.8186 -1.2772
17 1 12.1374 3.8186 -1.2772
18 1 0.6574 3.8186 -1.2772
19 1 3.5274 0.9486 -1.2772
20 1 6.3974 3.8186 -1.2772
21 1 9.2674 0.9486 -1.2772
22 1 12.1374 0.9486 -1.2772
23 1 0.6574 0.9486 -1.2772
24 1 3.5274 3.8186 -1.2772
25 1 6.3974 0.9486 -1.2772
26 1 13.3313 13.9132 -0.0856
27 1 13.6576 8.1170 0.0144
28 1 13.6123 11.0149 0.0283
29 1 13.4880 2.6040 0.0508
30 1 13.6096 5.2677 0.0544
31 1 7.8596 8.1207 0.1267
32 1 10.7121 8.1244 0.1287
33 1 2.1232 2.4115 0.1297
34 1 4.9650 10.9550 0.1301
35 1 7.8314 10.9404 0.1448
36 1 4.9719 5.2630 0.1469
37 1 4.9401 8.1127 0.1502
38 1 2.1169 5.2735 0.1510
39 1 2.0914 8.1220 0.1536
40 1 4.9798 2.4070 0.1593
41 1 2.1270 11.0120 0.1641
42 1 2.3170 13.6701 0.1652
43 1 10.7050 11.0462 0.1666
44 1 10.7092 2.4345 0.1720
45 1 7.8441 2.4063 0.1755
46 1 7.8378 5.2486 0.1766
47 1 10.6785 13.7532 0.1949
48 1 10.7366 5.2188 0.2239
49 1 4.9921 13.3451 0.6106
50 1 7.8303 13.2916 0.6559
51 1 12.1970 9.5346 1.4788
52 1 6.4051 9.5027 1.5209
53 1 12.1966 6.7397 1.5362
54 1 6.4141 6.7712 1.5438
55 1 9.3028 6.7022 1.5694
56 1 9.3324 9.5534 1.5814
57 1 3.5373 9.5449 1.5908
58 1 3.5706 3.8543 1.6055
59 1 6.4291 3.8283 1.6646
60 1 3.5222 6.7346 1.6661
61 1 9.2429 3.8724 1.6985
62 1 5.1365 11.2521 2.6034
63 1 7.8527 11.1759 2.6821
64 1 5.0428 5.4414 2.7521
65 1 7.8510 8.2371 2.9252
66 1 10.7486 8.1196 2.9508
67 1 7.8165 5.4068 3.0154
68 1 4.9677 8.2681 3.0633
69 1 10.7100 5.4604 3.2306
70 1 3.7215 3.8028 4.1450
71 1 6.4619 9.8522 4.2125
72 1 6.3235 6.9087 4.2651
73 1 9.1779 6.8809 4.4239
74 1 9.2936 9.4338 4.5065
75 1 3.9574 6.2888 4.5526
76 1 9.0681 3.9991 4.5677
77 1 6.1425 4.3513 4.5937
78 1 11.3972 7.5382 5.2472
79 1 7.4772 8.2405 5.6720
80 1 7.8461 5.6938 5.8040
81 1 5.0512 8.4709 5.8890
82 1 10.4043 5.4598 6.1757
83 1 5.5846 6.1998 6.5872
84 1 4.1252 4.4751 6.6028
85 1 3.1358 7.0834 6.7280
86 1 9.4372 7.6011 6.8433
87 1 6.5156 3.8517 7.0421
88 1 9.0790 3.6259 7.2587
89 1 11.6391 7.5687 7.8479
90 1 7.0840 7.5463 7.9155
91 1 8.1443 5.5375 8.0203
92 1 4.7337 7.8711 8.5128
93 1 3.5187 5.6907 8.6827
94 1 10.4069 5.7175 8.7706
95 1 5.7735 5.5403 8.9145
96 1 4.6928 3.3915 8.9369
97 1 9.1599 7.7430 9.3233
98 1 7.2091 3.4623 9.3814
99 1 9.5330 3.7622 9.8316
100 1 7.8018 5.8347 10.2198
101 1 6.7562 8.0486 10.2641
102 1 11.2901 7.6028 10.5030
103 1 5.0346 6.7084 10.8694
104 1 3.6286 4.6542 10.8938
105 1 5.9695 4.3517 11.3191
106 1 9.9014 5.7743 11.3606
107 1 8.7703 7.9158 11.8002
108 1 8.2849 3.9671 12.0059
109 1 7.1432 6.2560 12.4541
110 1 6.0711 8.2332 12.7103
111 1 10.7753 7.4165 13.0771
112 1 4.7415 5.6582 13.0777
113 1 9.1248 5.6603 13.7561
114 1 6.8440 4.5126 14.0949
115 1 8.2233 7.8680 14.2319
116 1 6.0302 6.8405 14.7953
117 1 7.9560 5.9963 16.0204
118 1 7.1901 6.6256 18.9572
119 1 7.0961 4.5246 20.3433
120 1 5.5866 6.4009 20.9586
121 1 6.8550 8.5428 21.0032
122 1 8.2451 6.5574 21.2521
123 1 4.6764 8.4171 22.1945
124 1 8.3235 4.4603 22.5309
125 1 5.8627 4.5407 22.6270
126 1 8.7747 8.6675 22.7040
127 1 6.6598 6.8159 23.1983
128 1 4.0266 6.2843 23.2138
129 1 6.5316 9.5390 23.3977
130 1 9.4038 6.4417 23.6110
131 1 5.0598 8.0120 24.7227
132 1 8.3974 10.4929 24.7308
133 1 10.4300 8.4090 24.7800
134 1 7.6291 5.1753 24.8077
135 1 7.8738 8.0215 24.8910
136 1 5.0587 5.1761 24.9120
137 1 11.9190 6.8309 26.1314
138 1 3.5240 6.7291 26.1318
139 1 6.4197 9.5207 26.1652
140 1 3.5861 9.4583 26.2100
141 1 9.2798 6.5684 26.2150
142 1 6.4094 6.6564 26.2490
143 1 9.1857 3.8239 26.2563
144 1 12.1286 9.4010 26.3628
145 1 6.4191 3.7043 26.3900
146 1 9.2551 9.3568 26.4766
147 1 7.8283 10.9867 27.5817
148 1 5.0156 10.9523 27.6320
149 1 10.6487 10.9660 27.6377
150 1 4.9666 8.1028 27.6400
151 1 4.9136 5.2714 27.6406
152 1 7.8126 8.0799 27.6697
153 1 10.6813 5.2493 27.6808
154 1 2.0725 8.0470 27.6928
155 1 7.8092 5.2165 27.6961
156 1 2.0872 5.3114 27.6973
157 1 10.6223 8.0662 27.7221
158 1 7.8671 2.2724 27.7454
159 1 3.5028 9.5747 29.0404
160 1 12.1271 9.5455 29.0421
161 1 12.1546 6.6878 29.0461
162 1 6.3778 3.7686 29.0574
163 1 3.5223 12.3841 29.0624
164 1 6.3993 9.5520 29.0649
165 1 3.5111 3.7748 29.0700
166 1 9.2804 3.7677 29.0722
167 1 9.2528 12.4134 29.0768
168 1 12.1153 3.7901 29.0859
169 1 6.3975 12.4180 29.0878
170 1 12.1143 12.4034 29.0889
171 1 3.5232 6.6895 29.0933
172 1 6.3750 6.6753 29.0946
173 1 9.2428 9.5691 29.1048
174 1 9.2462 6.6635 29.1091
175 1 0.6655 3.7927 29.1447
176 1 0.6355 9.5396 29.1732
177 1 0.7399 12.2183 29.1857
178 1 0.5997 6.6804 29.2038
179 1 6.3931 0.8955 29.2120
180 1 3.5255 0.8699 29.2494
181 1 9.2613 0.8501 29.2596
182 1 11.9236 0.9292 29.2934
183 1 0.8558 0.8977 29.3657
184 1 7.8324 10.9936 30.5103
185 1 4.9624 13.8636 30.5103
186 1 10.7024 13.8636 30.5103
187 1 2.0924 13.8636 30.5103
188 1 13.5724 13.8636 30.5103
189 1 7.8324 13.8636 30.5103
190 1 10.7024 10.9936 30.5103
191 1 13.5724 10.9936 30.5103
192 1 7.8324 5.2536 30.5103
193 1 2.0924 10.9936 30.5103
194 1 2.0924 2.3836 30.5103
195 1 4.9624 2.3836 30.5103
196 1 7.8324 2.3836 30.5103
197 1 10.7024 2.3836 30.5103
198 1 13.5724 2.3836 30.5103
199 1 2.0924 5.2536 30.5103
200 1 4.9624 5.2536 30.5103
201 1 4.9624 10.9936 30.5103
202 1 13.5724 5.2536 30.5103
203 1 2.0924 8.1236 30.5103
204 1 4.9624 8.1236 30.5103
205 1 7.8324 8.1236 30.5103
206 1 10.7024 8.1236 30.5103
207 1 13.5724 8.1236 30.5103
208 1 10.7024 5.2536 30.5103
1 1 0.6574 6.6886 31.9453
2 1 3.5274 6.6886 31.9453
3 1 6.3974 6.6886 31.9453
4 1 9.2674 6.6886 31.9453
5 1 12.1374 6.6886 31.9453
6 1 0.6574 9.5586 31.9453
7 1 12.1374 9.5586 31.9453
8 1 6.3974 9.5586 31.9453
9 1 9.2674 9.5586 31.9453
10 1 0.6574 12.4286 31.9453
11 1 3.5274 12.4286 31.9453
12 1 6.3974 12.4286 31.9453
13 1 12.1374 3.8186 31.9453
14 1 3.5274 9.5586 31.9453
15 1 9.2674 12.4286 31.9453
16 1 9.2674 3.8186 31.9453
17 1 6.3974 3.8186 31.9453
18 1 12.1374 12.4286 31.9453
19 1 0.6574 0.9486 31.9453
20 1 3.5274 0.9486 31.9453
21 1 6.3974 0.9486 31.9453
22 1 12.1374 0.9486 31.9453
23 1 0.6574 3.8186 31.9453
24 1 9.2674 0.9486 31.9453
25 1 3.5274 3.8186 31.9453
26 1 10.7024 13.8636 33.3803
27 1 10.7024 5.2536 33.3803
28 1 7.8324 13.8636 33.3803
29 1 4.9624 5.2536 33.3803
30 1 4.9624 13.8636 33.3803
31 1 2.0924 2.3836 33.3803
32 1 2.0924 13.8636 33.3803
33 1 13.5724 5.2536 33.3803
34 1 13.5724 10.9936 33.3803
35 1 4.9624 2.3836 33.3803
36 1 10.7024 10.9936 33.3803
37 1 2.0924 5.2536 33.3803
38 1 7.8324 10.9936 33.3803
39 1 7.8324 2.3836 33.3803
40 1 4.9624 10.9936 33.3803
41 1 7.8324 5.2536 33.3803
42 1 2.0924 10.9936 33.3803
43 1 10.7024 2.3836 33.3803
44 1 13.5724 8.1236 33.3803
45 1 2.0924 8.1236 33.3803
46 1 10.7024 8.1236 33.3803
47 1 13.5724 2.3836 33.3803
48 1 7.8324 8.1236 33.3803
49 1 4.9624 8.1236 33.3803
50 1 13.5724 13.8636 33.3803
1 1 0.6574 6.6886 34.8153
2 1 3.5274 6.6886 34.8153
3 1 6.3974 6.6886 34.8153
4 1 9.2674 6.6886 34.8153
5 1 12.1374 6.6886 34.8153
6 1 0.6574 9.5586 34.8153
7 1 12.1374 9.5586 34.8153
8 1 6.3974 9.5586 34.8153
9 1 9.2674 9.5586 34.8153
10 1 0.6574 12.4286 34.8153
11 1 3.5274 12.4286 34.8153
12 1 6.3974 12.4286 34.8153
13 1 12.1374 3.8186 34.8153
14 1 3.5274 9.5586 34.8153
15 1 9.2674 12.4286 34.8153
16 1 9.2674 3.8186 34.8153
17 1 6.3974 3.8186 34.8153
18 1 12.1374 12.4286 34.8153
19 1 0.6574 0.9486 34.8153
20 1 3.5274 0.9486 34.8153
21 1 6.3974 0.9486 34.8153
22 1 12.1374 0.9486 34.8153
23 1 0.6574 3.8186 34.8153
24 1 9.2674 0.9486 34.8153
25 1 3.5274 3.8186 34.8153
26 1 10.7024 13.8636 36.2503
27 1 10.7024 5.2536 36.2503
28 1 7.8324 13.8636 36.2503
29 1 4.9624 5.2536 36.2503
30 1 4.9624 13.8636 36.2503
31 1 2.0924 2.3836 36.2503
32 1 2.0924 13.8636 36.2503
33 1 13.5724 5.2536 36.2503
34 1 13.5724 10.9936 36.2503
35 1 4.9624 2.3836 36.2503
36 1 10.7024 10.9936 36.2503
37 1 2.0924 5.2536 36.2503
38 1 7.8324 10.9936 36.2503
39 1 7.8324 2.3836 36.2503
40 1 4.9624 10.9936 36.2503
41 1 7.8324 5.2536 36.2503
42 1 2.0924 10.9936 36.2503
43 1 10.7024 2.3836 36.2503
44 1 13.5724 8.1236 36.2503
45 1 2.0924 8.1236 36.2503
46 1 10.7024 8.1236 36.2503
47 1 13.5724 2.3836 36.2503
48 1 7.8324 8.1236 36.2503
49 1 4.9624 8.1236 36.2503
50 1 13.5724 13.8636 36.2503
1 1 10.7024 13.8636 -2.7122
2 1 10.7024 5.2536 -2.7122
3 1 7.8324 13.8636 -2.7122
4 1 4.9624 5.2536 -2.7122
5 1 4.9624 13.8636 -2.7122
6 1 2.0924 2.3836 -2.7122
7 1 2.0924 13.8636 -2.7122
8 1 13.5724 5.2536 -2.7122
9 1 13.5724 10.9936 -2.7122
10 1 4.9624 2.3836 -2.7122
11 1 10.7024 10.9936 -2.7122
12 1 2.0924 5.2536 -2.7122
13 1 7.8324 10.9936 -2.7122
14 1 7.8324 2.3836 -2.7122
15 1 4.9624 10.9936 -2.7122
16 1 7.8324 5.2536 -2.7122
17 1 2.0924 10.9936 -2.7122
18 1 10.7024 2.3836 -2.7122
19 1 13.5724 8.1236 -2.7122
20 1 2.0924 8.1236 -2.7122
21 1 10.7024 8.1236 -2.7122
22 1 13.5724 2.3836 -2.7122
23 1 7.8324 8.1236 -2.7122
24 1 4.9624 8.1236 -2.7122
25 1 13.5724 13.8636 -2.7122
26 1 0.6574 6.6886 -4.1472
27 1 3.5274 6.6886 -4.1472
28 1 6.3974 6.6886 -4.1472
29 1 9.2674 6.6886 -4.1472
30 1 12.1374 6.6886 -4.1472
31 1 0.6574 9.5586 -4.1472
32 1 12.1374 9.5586 -4.1472
33 1 6.3974 9.5586 -4.1472
34 1 9.2674 9.5586 -4.1472
35 1 0.6574 12.4286 -4.1472
36 1 3.5274 12.4286 -4.1472
37 1 6.3974 12.4286 -4.1472
38 1 12.1374 3.8186 -4.1472
39 1 3.5274 9.5586 -4.1472
40 1 9.2674 12.4286 -4.1472
41 1 9.2674 3.8186 -4.1472
42 1 6.3974 3.8186 -4.1472
43 1 12.1374 12.4286 -4.1472
44 1 0.6574 0.9486 -4.1472
45 1 3.5274 0.9486 -4.1472
46 1 6.3974 0.9486 -4.1472
47 1 12.1374 0.9486 -4.1472
48 1 0.6574 3.8186 -4.1472
49 1 9.2674 0.9486 -4.1472
50 1 3.5274 3.8186 -4.1472
1 1 10.7024 13.8636 -5.5822
2 1 10.7024 5.2536 -5.5822
3 1 7.8324 13.8636 -5.5822
4 1 4.9624 5.2536 -5.5822
5 1 4.9624 13.8636 -5.5822
6 1 2.0924 2.3836 -5.5822
7 1 2.0924 13.8636 -5.5822
8 1 13.5724 5.2536 -5.5822
9 1 13.5724 10.9936 -5.5822
10 1 4.9624 2.3836 -5.5822
11 1 10.7024 10.9936 -5.5822
12 1 2.0924 5.2536 -5.5822
13 1 7.8324 10.9936 -5.5822
14 1 7.8324 2.3836 -5.5822
15 1 4.9624 10.9936 -5.5822
16 1 7.8324 5.2536 -5.5822
17 1 2.0924 10.9936 -5.5822
18 1 10.7024 2.3836 -5.5822
19 1 13.5724 8.1236 -5.5822
20 1 2.0924 8.1236 -5.5822
21 1 10.7024 8.1236 -5.5822
22 1 13.5724 2.3836 -5.5822
23 1 7.8324 8.1236 -5.5822
24 1 4.9624 8.1236 -5.5822
25 1 13.5724 13.8636 -5.5822
26 1 0.6574 6.6886 -7.0172
27 1 3.5274 6.6886 -7.0172
28 1 6.3974 6.6886 -7.0172
29 1 9.2674 6.6886 -7.0172
30 1 12.1374 6.6886 -7.0172
31 1 0.6574 9.5586 -7.0172
32 1 12.1374 9.5586 -7.0172
33 1 6.3974 9.5586 -7.0172
34 1 9.2674 9.5586 -7.0172
35 1 0.6574 12.4286 -7.0172
36 1 3.5274 12.4286 -7.0172
37 1 6.3974 12.4286 -7.0172
38 1 12.1374 3.8186 -7.0172
39 1 3.5274 9.5586 -7.0172
40 1 9.2674 12.4286 -7.0172
41 1 9.2674 3.8186 -7.0172
42 1 6.3974 3.8186 -7.0172
43 1 12.1374 12.4286 -7.0172
44 1 0.6574 0.9486 -7.0172
45 1 3.5274 0.9486 -7.0172
46 1 6.3974 0.9486 -7.0172
47 1 12.1374 0.9486 -7.0172
48 1 0.6574 3.8186 -7.0172
49 1 9.2674 0.9486 -7.0172
50 1 3.5274 3.8186 -7.0172
I would appreciate any help, thanks. The only thing I can think might be
the problem is that the spin populations are only for the leads in the
source and drain calculations, but for the whole structure (leads + device)
in the NEGF calculation. Do they need to be consistent? If I assign 300
unpaired electrons to the leads (100 atoms each), do I specify 1224
unpaired electrons to the whole structure (408 in total)?
Best,
Wynand
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