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scf convergence issues in NEGF calculations
Date: 2015/03/27 23:23
Name: Aaron Thong   <a.thong13@ic.ac.uk>

Dear all,

I am trying to calculate the IV characteristics of a metal-molecule-metal junction. The system consists of 2 Au leads with a central organic molecule to act as the scatterer. The scf calculations of the central region is seen to approach convergence using the initial PBC. However, with the addition of the semi-infinite leads there appears to be large charge variations between the lead Au atoms with overlap on L1 and R1 and those without. I am unsure if this is just an artifact of the process when it switches over from Band_DFT to NEGF solver, but it seems strange to have a large charge density difference between adjacent Au layers. Would appreciate any advice to better optimize the convergence.

I've attached what I think are relevant portions of the input and output files below.

#
# Definition of Atomic Species
#

Species.Number 5
<Definition.of.Atomic.Species
Au Au7.0-s2p2d2 Au_PBE13
C C6.0-s2p2 C_PBE13
H H6.0-s1 H_PBE13
N N6.0-s2p2 N_PBE13
S S8.0-s2p2 S_PBE13
Definition.of.Atomic.Species>

#
#Left Lead
#

LeftLeadAtoms.Number 72
<LeftLeadAtoms.SpeciesAndCoordinates # Unit=Ang.
1 Au 1.6649000000 0.0000000000 -4.709200000 8.5 8.5
2 Au 6.6598000000 0.0000000000 -4.709200000 8.5 8.5
3 Au 4.1623000000 1.4419000000 -4.709200000 8.5 8.5
4 Au 9.1572000000 1.4419000000 -4.709200000 8.5 8.5
5 Au 6.6598000000 2.8838000000 -4.709200000 8.5 8.5
6 Au 11.6546000000 2.8838000000 -4.709200000 8.5 8.5
7 Au 4.1623000000 4.3256000000 -4.709200000 8.5 8.5
8 Au 9.1572000000 4.3256000000 -4.709200000 8.5 8.5
9 Au 6.6598000000 5.7675000000 -4.709200000 8.5 8.5
10 Au 11.6546000000 5.7675000000 -4.709200000 8.5 8.5
11 Au 9.1572000000 7.2094000000 -4.709200000 8.5 8.5
12 Au 14.1520000000 7.2094000000 -4.709200000 8.5 8.5
13 Au 3.3299000000 0.0000000000 -2.354600000 8.5 8.5
14 Au 8.3247000000 0.0000000000 -2.354600000 8.5 8.5
15 Au 5.8273000000 1.4419000000 -2.354600000 8.5 8.5
16 Au 10.8221000000 1.4419000000 -2.354600000 8.5 8.5
17 Au 8.3247000000 2.8838000000 -2.354600000 8.5 8.5
18 Au 13.3195000000 2.8838000000 -2.354600000 8.5 8.5
19 Au 5.8273000000 4.3256000000 -2.354600000 8.5 8.5
20 Au 10.8221000000 4.3256000000 -2.354600000 8.5 8.5
21 Au 8.3247000000 5.7675000000 -2.354600000 8.5 8.5
22 Au 13.3195000000 5.7675000000 -2.354600000 8.5 8.5
23 Au 10.8221000000 7.2094000000 -2.354600000 8.5 8.5
24 Au 15.8169000000 7.2094000000 -2.354600000 8.5 8.5
25 Au 0.0000000000 0.0000000000 0.0000000000 8.5 8.5
26 Au 4.9948000000 0.0000000000 0.0000000000 8.5 8.5
27 Au 2.4974000000 1.4419000000 0.0000000000 8.5 8.5
28 Au 7.4922000000 1.4419000000 0.0000000000 8.5 8.5
29 Au 4.9948000000 2.8838000000 0.0000000000 8.5 8.5
30 Au 9.9896000000 2.8838000000 0.0000000000 8.5 8.5
31 Au 2.4974000000 4.3256000000 0.0000000000 8.5 8.5
32 Au 7.4922000000 4.3256000000 0.0000000000 8.5 8.5
33 Au 4.9948000000 5.7675000000 0.0000000000 8.5 8.5
34 Au 9.9896000000 5.7675000000 0.0000000000 8.5 8.5
35 Au 7.4922000000 7.2094000000 0.0000000000 8.5 8.5
36 Au 12.4870000000 7.2094000000 0.0000000000 8.5 8.5
37 Au 1.6649000000 0.0000000000 2.3546000000 8.5 8.5
38 Au 6.6598000000 0.0000000000 2.3546000000 8.5 8.5
39 Au 4.1623000000 1.4419000000 2.3546000000 8.5 8.5
40 Au 9.1572000000 1.4419000000 2.3546000000 8.5 8.5
41 Au 6.6598000000 2.8838000000 2.3546000000 8.5 8.5
42 Au 11.6546000000 2.8838000000 2.3546000000 8.5 8.5
43 Au 4.1623000000 4.3256000000 2.3546000000 8.5 8.5
44 Au 9.1572000000 4.3256000000 2.3546000000 8.5 8.5
45 Au 6.6598000000 5.7675000000 2.3546000000 8.5 8.5
46 Au 11.6546000000 5.7675000000 2.3546000000 8.5 8.5
47 Au 9.1572000000 7.2094000000 2.3546000000 8.5 8.5
48 Au 14.1520000000 7.2094000000 2.3546000000 8.5 8.5
49 Au 3.3299000000 0.0000000000 4.7092000000 8.5 8.5
50 Au 8.3247000000 0.0000000000 4.7092000000 8.5 8.5
51 Au 5.8273000000 1.4419000000 4.7092000000 8.5 8.5
52 Au 10.8221000000 1.4419000000 4.7092000000 8.5 8.5
53 Au 8.3247000000 2.8838000000 4.7092000000 8.5 8.5
54 Au 13.3195000000 2.8838000000 4.7092000000 8.5 8.5
55 Au 5.8273000000 4.3256000000 4.7092000000 8.5 8.5
56 Au 10.8221000000 4.3256000000 4.7092000000 8.5 8.5
57 Au 8.3247000000 5.7675000000 4.7092000000 8.5 8.5
58 Au 13.3195000000 5.7675000000 4.7092000000 8.5 8.5
59 Au 10.8221000000 7.2094000000 4.7092000000 8.5 8.5
60 Au 15.8169000000 7.2094000000 4.7092000000 8.5 8.5
61 Au 0.0000000000 0.0000000000 7.0637000000 8.5 8.5
62 Au 4.9948000000 0.0000000000 7.0637000000 8.5 8.5
63 Au 2.4974000000 1.4419000000 7.0637000000 8.5 8.5
64 Au 7.4922000000 1.4419000000 7.0637000000 8.5 8.5
65 Au 4.9948000000 2.8838000000 7.0637000000 8.5 8.5
66 Au 9.9896000000 2.8838000000 7.0637000000 8.5 8.5
67 Au 2.4974000000 4.3256000000 7.0637000000 8.5 8.5
68 Au 7.4922000000 4.3256000000 7.0637000000 8.5 8.5
69 Au 4.9948000000 5.7675000000 7.0637000000 8.5 8.5
70 Au 9.9896000000 5.7675000000 7.0637000000 8.5 8.5
71 Au 7.4922000000 7.2094000000 7.0637000000 8.5 8.5
72 Au 12.4870000000 7.2094000000 7.0637000000 8.5 8.5
LeftLeadAtoms.SpeciesAndCoordinates>


#
# Atoms
#


Atoms.Number 73
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 H 6.1352202630 6.3658965850 12.0086806390 0.5 0.5
2 C 7.0172283080 6.0977464570 12.5976679800 2.0 2.0
3 C 6.9942241740 6.2481025580 13.9764537310 2.0 2.0
4 H 6.0987419120 6.6373463470 14.4701132060 0.5 0.5
5 C 8.1333471030 5.9180453760 14.7568147360 2.0 2.0
6 N 8.1359723370 6.1217279540 16.1332204070 2.5 2.5
7 C 9.2837174820 5.4164995910 14.0950877970 2.0 2.0
8 H 10.1705849800 5.1575070120 14.6814107160 0.5 0.5
9 C 9.2978125490 5.2766946440 12.7153415470 2.0 2.0
10 H 10.1978304710 4.9024344530 12.2183832510 0.5 0.5
11 C 8.1716352460 5.6193147280 11.9042655090 2.0 2.0
12 S 8.2239199400 5.4944250930 10.1821955060 3.0 3.0
13 C 4.8279842630 7.9073648010 20.2107522260 2.0 2.0
14 C 5.6911221910 8.9800872810 20.6559608080 2.0 2.0
15 C 6.6289409650 9.2607227140 19.5840941490 2.0 2.0
16 C 6.3467891360 8.3795845910 18.4784272550 2.0 2.0
17 C 5.2231365530 7.5448952860 18.8598580950 2.0 2.0
18 C 5.2203658530 6.1981221570 18.4784540050 2.0 2.0
19 C 6.2396760130 5.6928968470 17.5938035430 2.0 2.0
20 C 7.0923734590 6.6155925450 16.9635968330 2.0 2.0
21 C 7.3603992070 7.8791043200 17.6370905690 2.0 2.0
22 C 8.7721526000 8.1530421600 17.9696236920 2.0 2.0
23 C 9.0247626890 9.0181785920 19.0710887160 2.0 2.0
24 C 7.9517064110 9.5937692220 19.8662188240 2.0 2.0
25 C 8.3811476800 9.6865030480 21.2566279370 2.0 2.0
26 C 7.4796925410 9.4187143410 22.2980212100 2.0 2.0
27 C 6.1081017590 9.0535394310 21.9909783520 2.0 2.0
28 C 5.6896144910 8.0324012490 22.9369206330 2.0 2.0
29 C 6.8016721960 7.7697683930 23.8374003000 2.0 2.0
30 C 7.9073222410 8.6305125470 23.4456600010 2.0 2.0
31 C 9.2261569230 8.1542636300 23.5183872130 2.0 2.0
32 C 10.1605548980 8.4484959070 22.4445642270 2.0 2.0
33 C 9.7367510430 9.1920839130 21.3300149210 2.0 2.0
34 C 10.1336732480 8.7975875030 19.9869165910 2.0 2.0
35 C 10.9595172070 7.6906084140 19.8182454960 2.0 2.0
36 C 10.7185429000 6.7961965170 18.7168042370 2.0 2.0
37 C 9.7054999170 7.0298990080 17.7638974110 2.0 2.0
38 C 9.1706352170 5.8649387810 17.0756091850 2.0 2.0
39 C 9.1763501280 4.6318273510 17.7520972390 2.0 2.0
40 C 7.9743815190 3.8693248200 18.1481101350 2.0 2.0
41 C 6.6367179890 4.3500967070 18.0760658320 2.0 2.0
42 C 5.7220618200 4.0334253570 19.1845957020 2.0 2.0
43 C 6.1182677920 3.2619152990 20.2864288560 2.0 2.0
44 C 7.4710937920 2.7717004420 20.3587584850 2.0 2.0
45 C 8.3686665640 3.0784508940 19.3284035200 2.0 2.0
46 C 9.7322377080 3.4078678100 19.6864596070 2.0 2.0
47 C 10.1941595970 4.3994789770 18.7466525020 2.0 2.0
48 C 11.0099018700 5.4507552030 19.1755604660 2.0 2.0
49 C 11.4156216720 5.5215696570 20.5679507780 2.0 2.0
50 C 11.4000428930 6.9155714050 20.9649298230 2.0 2.0
51 C 11.0059256170 7.2824489750 22.2549959360 2.0 2.0
52 C 10.5918817740 6.2598199300 23.2044005850 2.0 2.0
53 C 9.4883087620 6.7977500580 23.9852090500 2.0 2.0
54 C 8.4198269400 5.9645790910 24.3555566130 2.0 2.0
55 C 7.0525560650 6.4594084650 24.2786649770 2.0 2.0
56 C 6.2036704810 5.3653515860 23.8334650880 2.0 2.0
57 C 7.0436740470 4.1954832480 23.6260038850 2.0 2.0
58 C 8.4125188370 4.5650394910 23.9545391190 2.0 2.0
59 C 9.4748568640 4.0493819300 23.1982027530 2.0 2.0
60 C 10.5857646500 4.9098001980 22.8189889970 2.0 2.0
61 C 11.0015660350 4.5367636350 21.4761176390 2.0 2.0
62 C 10.1421250030 3.4605592010 21.0247818340 2.0 2.0
63 C 9.2048991280 3.1531815870 22.0858862550 2.0 2.0
64 C 7.8900938150 2.8078360870 21.7556692190 2.0 2.0
65 C 6.7909126230 3.3340672490 22.5446356690 2.0 2.0
66 C 5.6905493380 3.6076138040 21.6351710470 2.0 2.0
67 C 4.8719099910 4.7204458380 21.8515996730 2.0 2.0
68 C 5.1341443960 5.6196211550 22.9609153420 2.0 2.0
69 C 4.8740110160 6.9761341260 22.5043045940 2.0 2.0
70 C 4.4436189850 6.9114995580 21.1192317670 2.0 2.0
71 C 4.4491649540 5.5166401530 20.7150858370 2.0 2.0
72 C 4.8566286480 5.1694408430 19.4232734100 2.0 2.0
73 Au 8.3247000 5.7675000 27.3554 8.50000 8.50000
Atoms.SpeciesAndCoordinates>

#
#Right Lead
#

RightLeadAtoms.Number 72
<RightLeadAtoms.SpeciesAndCoordinates # Unit=Ang.
1 Au 1.6649000 0.0000000 41.4829 8.50000 8.50000
2 Au 6.6598000 0.0000000 41.4829 8.50000 8.50000
3 Au 4.1623000 1.4419000 41.4829 8.50000 8.50000
4 Au 9.1572000 1.4419000 41.4829 8.50000 8.50000
5 Au 6.6598000 2.8838000 41.4829 8.50000 8.50000
6 Au 11.6546000 2.8838000 41.4829 8.50000 8.50000
7 Au 4.1623000 4.3256000 41.4829 8.50000 8.50000
8 Au 9.1572000 4.3256000 41.4829 8.50000 8.50000
9 Au 6.6598000 5.7675000 41.4829 8.50000 8.50000
10 Au 11.6546000 5.7675000 41.4829 8.50000 8.50000
11 Au 9.1572000 7.2094000 41.4829 8.50000 8.50000
12 Au 14.1520000 7.2094000 41.4829 8.50000 8.50000
13 Au 3.3299000 0.0000000 39.1283 8.50000 8.50000
14 Au 8.3247000 0.0000000 39.1283 8.50000 8.50000
15 Au 5.8273000 1.4419000 39.1283 8.50000 8.50000
16 Au 10.8221000 1.4419000 39.1283 8.50000 8.50000
17 Au 8.3247000 2.8838000 39.1283 8.50000 8.50000
18 Au 13.3195000 2.8838000 39.1283 8.50000 8.50000
19 Au 5.8273000 4.3256000 39.1283 8.50000 8.50000
20 Au 10.8221000 4.3256000 39.1283 8.50000 8.50000
21 Au 8.3247000 5.7675000 39.1283 8.50000 8.50000
22 Au 13.3195000 5.7675000 39.1283 8.50000 8.50000
23 Au 10.8221000 7.2094000 39.1283 8.50000 8.50000
24 Au 15.8169000 7.2094000 39.1283 8.50000 8.50000
25 Au 0.0000000 0.0000000 36.7737 8.50000 8.50000
26 Au 4.9948000 0.0000000 36.7737 8.50000 8.50000
27 Au 2.4974000 1.4419000 36.7737 8.50000 8.50000
28 Au 7.4922000 1.4419000 36.7737 8.50000 8.50000
29 Au 4.9948000 2.8838000 36.7737 8.50000 8.50000
30 Au 9.9896000 2.8838000 36.7737 8.50000 8.50000
31 Au 2.4974000 4.3256000 36.7737 8.50000 8.50000
32 Au 7.4922000 4.3256000 36.7737 8.50000 8.50000
33 Au 4.9948000 5.7675000 36.7737 8.50000 8.50000
34 Au 9.9896000 5.7675000 36.7737 8.50000 8.50000
35 Au 7.4922000 7.2094000 36.7737 8.50000 8.50000
36 Au 12.4870000 7.2094000 36.7737 8.50000 8.50000
37 Au 1.6649000 0.0000000 34.4192 8.50000 8.50000
38 Au 6.6598000 0.0000000 34.4192 8.50000 8.50000
39 Au 4.1623000 1.4419000 34.4192 8.50000 8.50000
40 Au 9.1572000 1.4419000 34.4192 8.50000 8.50000
41 Au 6.6598000 2.8838000 34.4192 8.50000 8.50000
42 Au 11.6546000 2.8838000 34.4192 8.50000 8.50000
43 Au 4.1623000 4.3256000 34.4192 8.50000 8.50000
44 Au 9.1572000 4.3256000 34.4192 8.50000 8.50000
45 Au 6.6598000 5.7675000 34.4192 8.50000 8.50000
46 Au 11.6546000 5.7675000 34.4192 8.50000 8.50000
47 Au 9.1572000 7.2094000 34.4192 8.50000 8.50000
48 Au 14.1520000 7.2094000 34.4190 8.50000 8.50000
49 Au 3.3299000 0.0000000 32.0646 8.50000 8.50000
50 Au 8.3247000 0.0000000 32.0646 8.50000 8.50000
51 Au 5.8273000 1.4419000 32.0646 8.50000 8.50000
52 Au 10.8221000 1.4419000 32.0646 8.50000 8.50000
53 Au 8.3247000 2.8838000 32.0646 8.50000 8.50000
54 Au 13.3195000 2.8838000 32.0646 8.50000 8.50000
55 Au 5.8273000 4.3256000 32.0646 8.50000 8.50000
56 Au 10.8221000 4.3256000 32.0646 8.50000 8.50000
57 Au 8.3247000 5.7675000 32.0646 8.50000 8.50000
58 Au 13.3195000 5.7675000 32.0646 8.50000 8.50000
59 Au 10.8221000 7.2094000 32.0646 8.50000 8.50000
60 Au 15.8169000 7.2094000 32.0646 8.50000 8.50000
61 Au 0.0000000 0.0000000 29.7100 8.50000 8.50000
62 Au 4.9948000 0.0000000 29.7100 8.50000 8.50000
63 Au 2.4974000 1.4419000 29.7100 8.50000 8.50000
64 Au 7.4922000 1.4419000 29.7100 8.50000 8.50000
65 Au 4.9948000 2.8838000 29.7100 8.50000 8.50000
66 Au 9.9896000 2.8838000 29.7100 8.50000 8.50000
67 Au 2.4974000 4.3256000 29.7100 8.50000 8.50000
68 Au 7.4922000 4.3256000 29.7100 8.50000 8.50000
69 Au 4.9948000 5.7675000 29.7100 8.50000 8.50000
70 Au 9.9896000 5.7675000 29.7100 8.50000 8.50000
71 Au 7.4922000 7.2094000 29.7100 8.50000 8.50000
72 Au 12.4870000 7.2094000 29.7100 8.50000 8.50000
RightLeadAtoms.SpeciesAndCoordinates>

#
# SCF or Electronic System
#

scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 150.0 # default=150 (Ry)
scf.maxIter 400 # default=40
scf.EigenvalueSolver NEGF # DC|GDC|Cluster|Band|NEGF
scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr
scf.Kgrid 200 4 4 # means n1 x n2 x n3
scf.Mixing.Type RMM-DIISK # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Dii sk
scf.Init.Mixing.Weight 0.10 # default=0.30
scf.Min.Mixing.Weight 0.01 # default=0.001
scf.Max.Mixing.Weight 0.10 # default=0.40
scf.Mixing.History 40 # default=5
scf.Mixing.StartPulay 50 # default=6
scf.Mixing.EveryPulay 1 # default=6
scf.criterion 1.0e-6 # default=1.0e-6 (Hartree)
scf.Kerker.factor 10
scf.system.charge -1

#
#NEGF
#

NEGF.filename.hks.l lead-Au.hks
NEGF.filename.hks.r lead-Au_r.hks

NEGF.Num.Poles 150 # defalut=150
NEGF.scf.Kgrid 4 4 # defalut=1 1
NEGF.scf.Iter.band 90 # default=6

NEGF.bias.voltage 0.0 # default=0.0 (eV)
NEGF.bias.neq.im.energy 0.01 # default=0.01 (eV)
NEGF.bias.neq.energy.step 0.02 # default=0.02 (eV)

Dos.fileout off # on|off, default=off
NEGF.Dos.energyrange -15.0 25.0 5.0e-3 #default=-10.0 10.0 5.0e-3 (eV)
NEGF.Dos.energy.div 200 # default=200
NEGF.Dos.Kgrid 600 1 # default=1 1

NEGF.tran.energydiv 600 # default=200
NEGF.tran.energyrange -3.0 3.0 1.0e-3 # default=-10.0 10.0 1.0e-3 (eV) (upper lower smearing)
NEGF.tran.Kgrid 10 10 # default= 1 1
NEGF.Poisson.Solver FD # FD|FFT, default=FD












メンテ
Page: [1]

Re: scf convergence issues in NEGF calculations ( No.1 )
Date: 2015/03/27 23:25
Name: Aaron Thong  <a.thong13@ic.ac.uk>

....90 cycles using BAND_DFT....


******************* MD= 1 SCF=90 *******************
<TRAN_Poisson_FD> Solving Poisson's equation...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
<NEGF> Solving the eigenvalue problem...
KGrids1: 0.00000
KGrids2: -0.37500 -0.12500 0.12500 0.37500
KGrids3: -0.37500 -0.12500 0.12500 0.37500
<Band_DFT> Eigen, time=274.537640
<Band_DFT> DM, time=71.361671
1 Au MulP 8.7224 8.7224 sum 17.4447
2 Au MulP 8.6378 8.6378 sum 17.2756
3 Au MulP 8.6847 8.6847 sum 17.3694
4 Au MulP 8.7008 8.7008 sum 17.4016
5 Au MulP 8.6840 8.6840 sum 17.3680
6 Au MulP 8.6871 8.6871 sum 17.3741
7 Au MulP 8.6758 8.6758 sum 17.3516
8 Au MulP 8.6835 8.6835 sum 17.3670
9 Au MulP 8.6852 8.6852 sum 17.3704
10 Au MulP 8.6887 8.6887 sum 17.3775
11 Au MulP 8.6923 8.6923 sum 17.3846
12 Au MulP 8.6420 8.6420 sum 17.2840
13 Au MulP 8.4859 8.4859 sum 16.9718
14 Au MulP 8.5012 8.5012 sum 17.0025
15 Au MulP 8.4729 8.4729 sum 16.9458
16 Au MulP 8.4864 8.4864 sum 16.9729
17 Au MulP 8.4877 8.4877 sum 16.9755
18 Au MulP 8.4853 8.4853 sum 16.9705
19 Au MulP 8.4886 8.4886 sum 16.9772
20 Au MulP 8.4784 8.4784 sum 16.9568
21 Au MulP 8.4847 8.4847 sum 16.9693
22 Au MulP 8.4296 8.4296 sum 16.8591
23 Au MulP 8.4659 8.4659 sum 16.9318
24 Au MulP 8.4925 8.4925 sum 16.9850
25 Au MulP 7.8788 7.8788 sum 15.7576
26 Au MulP 8.4667 8.4667 sum 16.9335
27 Au MulP 8.4862 8.4862 sum 16.9724
28 Au MulP 8.4968 8.4968 sum 16.9936
29 Au MulP 8.4985 8.4985 sum 16.9969
30 Au MulP 8.4904 8.4904 sum 16.9807
31 Au MulP 8.4679 8.4679 sum 16.9357
32 Au MulP 8.4958 8.4958 sum 16.9917
33 Au MulP 8.4976 8.4976 sum 16.9952
34 Au MulP 8.5107 8.5107 sum 17.0213
35 Au MulP 8.4904 8.4904 sum 16.9808
36 Au MulP 8.0993 8.0993 sum 16.1986
37 Au MulP 8.4913 8.4913 sum 16.9825
38 Au MulP 8.4290 8.4290 sum 16.8580
39 Au MulP 8.4912 8.4912 sum 16.9823
40 Au MulP 8.5004 8.5004 sum 17.0008
41 Au MulP 8.4941 8.4941 sum 16.9882
42 Au MulP 8.4916 8.4916 sum 16.9832
43 Au MulP 8.4825 8.4825 sum 16.9650
44 Au MulP 8.4921 8.4921 sum 16.9843
45 Au MulP 8.4951 8.4951 sum 16.9902
46 Au MulP 8.4679 8.4679 sum 16.9358
47 Au MulP 8.4883 8.4883 sum 16.9767
48 Au MulP 8.4985 8.4985 sum 16.9970
49 Au MulP 8.4891 8.4891 sum 16.9783
50 Au MulP 8.5244 8.5244 sum 17.0489
51 Au MulP 8.4798 8.4798 sum 16.9596
52 Au MulP 8.4883 8.4883 sum 16.9765
53 Au MulP 8.4916 8.4916 sum 16.9832
54 Au MulP 8.4886 8.4886 sum 16.9773
55 Au MulP 8.4923 8.4923 sum 16.9845
56 Au MulP 8.4832 8.4832 sum 16.9665
57 Au MulP 8.4896 8.4896 sum 16.9792
58 Au MulP 8.4565 8.4565 sum 16.9131
59 Au MulP 8.4794 8.4794 sum 16.9588
60 Au MulP 8.4955 8.4955 sum 16.9911
61 Au MulP 8.0503 8.0503 sum 16.1007
62 Au MulP 8.4647 8.4647 sum 16.9295
63 Au MulP 8.4844 8.4844 sum 16.9687
64 Au MulP 8.5110 8.5110 sum 17.0220
65 Au MulP 8.4957 8.4957 sum 16.9915
66 Au MulP 8.4820 8.4820 sum 16.9641
67 Au MulP 8.4684 8.4684 sum 16.9368
68 Au MulP 8.4764 8.4764 sum 16.9528
69 Au MulP 8.5170 8.5170 sum 17.0340
70 Au MulP 8.4891 8.4891 sum 16.9781
71 Au MulP 8.4736 8.4736 sum 16.9472
72 Au MulP 8.3032 8.3032 sum 16.6065
73 H MulP 0.5814 0.5814 sum 1.1628
74 C MulP 1.8875 1.8875 sum 3.7751
75 C MulP 1.9147 1.9147 sum 3.8295
76 H MulP 0.5857 0.5857 sum 1.1714
77 C MulP 1.8579 1.8579 sum 3.7157
78 N MulP 2.8418 2.8418 sum 5.6837
79 C MulP 1.9146 1.9146 sum 3.8293
80 H MulP 0.5858 0.5858 sum 1.1716
81 C MulP 1.8871 1.8871 sum 3.7742
82 H MulP 0.5817 0.5817 sum 1.1634
83 C MulP 1.9876 1.9876 sum 3.9751
84 S MulP 3.2164 3.2164 sum 6.4329
85 C MulP 2.0006 2.0006 sum 4.0012
86 C MulP 1.9989 1.9989 sum 3.9977
87 C MulP 1.9957 1.9957 sum 3.9913
88 C MulP 1.9998 1.9998 sum 3.9996
89 C MulP 1.9997 1.9997 sum 3.9995
90 C MulP 2.0023 2.0023 sum 4.0047
91 C MulP 1.9860 1.9860 sum 3.9720
92 C MulP 1.9004 1.9004 sum 3.8009
93 C MulP 1.9932 1.9932 sum 3.9864
94 C MulP 1.9990 1.9990 sum 3.9980
95 C MulP 1.9971 1.9971 sum 3.9943
96 C MulP 2.0077 2.0077 sum 4.0155
97 C MulP 1.9990 1.9990 sum 3.9980
98 C MulP 2.0048 2.0048 sum 4.0096
99 C MulP 1.9960 1.9960 sum 3.9919
100 C MulP 2.0027 2.0027 sum 4.0054
101 C MulP 1.9998 1.9998 sum 3.9995
102 C MulP 2.0009 2.0009 sum 4.0018
103 C MulP 2.0014 2.0014 sum 4.0028
104 C MulP 2.0005 2.0005 sum 4.0010
105 C MulP 1.9987 1.9987 sum 3.9975
106 C MulP 1.9966 1.9966 sum 3.9932
107 C MulP 1.9997 1.9997 sum 3.9993
108 C MulP 2.0006 2.0006 sum 4.0012
109 C MulP 1.9935 1.9935 sum 3.9870
110 C MulP 1.8993 1.8993 sum 3.7986
111 C MulP 1.9854 1.9854 sum 3.9708
112 C MulP 1.9991 1.9991 sum 3.9983
113 C MulP 1.9985 1.9985 sum 3.9969
114 C MulP 2.0022 2.0022 sum 4.0045
115 C MulP 1.9977 1.9977 sum 3.9953
116 C MulP 1.9991 1.9991 sum 3.9981
117 C MulP 2.0056 2.0056 sum 4.0112
118 C MulP 1.9904 1.9904 sum 3.9809
119 C MulP 2.0037 2.0037 sum 4.0073
120 C MulP 1.9967 1.9967 sum 3.9933
121 C MulP 1.9987 1.9987 sum 3.9973
122 C MulP 1.9987 1.9987 sum 3.9974
123 C MulP 2.0001 2.0001 sum 4.0002
124 C MulP 2.0010 2.0010 sum 4.0021
125 C MulP 1.9966 1.9966 sum 3.9932
126 C MulP 2.0067 2.0067 sum 4.0133
127 C MulP 1.9973 1.9973 sum 3.9947
128 C MulP 1.9998 1.9998 sum 3.9996
129 C MulP 2.0006 2.0006 sum 4.0012
130 C MulP 1.9975 1.9975 sum 3.9950
131 C MulP 2.0025 2.0025 sum 4.0049
132 C MulP 2.0028 2.0028 sum 4.0055
133 C MulP 2.0012 2.0012 sum 4.0025
134 C MulP 1.9989 1.9989 sum 3.9978
135 C MulP 1.9967 1.9967 sum 3.9934
136 C MulP 2.0085 2.0085 sum 4.0169
137 C MulP 1.9991 1.9991 sum 3.9982
138 C MulP 1.9987 1.9987 sum 3.9974
139 C MulP 2.0002 2.0002 sum 4.0005
140 C MulP 2.0033 2.0033 sum 4.0067
141 C MulP 2.0002 2.0002 sum 4.0004
142 C MulP 1.9999 1.9999 sum 3.9997
143 C MulP 1.9977 1.9977 sum 3.9954
144 C MulP 1.9952 1.9952 sum 3.9905
145 Au MulP 8.5570 8.5570 sum 17.1141
146 Au MulP 8.7350 8.7350 sum 17.4699
147 Au MulP 8.6285 8.6285 sum 17.2569
148 Au MulP 8.6951 8.6951 sum 17.3901
149 Au MulP 8.7147 8.7147 sum 17.4294
150 Au MulP 8.6942 8.6942 sum 17.3885
151 Au MulP 8.6976 8.6976 sum 17.3951
152 Au MulP 8.6847 8.6847 sum 17.3695
153 Au MulP 8.6944 8.6944 sum 17.3887
154 Au MulP 8.6957 8.6957 sum 17.3915
155 Au MulP 8.6956 8.6956 sum 17.3912
156 Au MulP 8.7038 8.7038 sum 17.4076
157 Au MulP 8.6244 8.6244 sum 17.2489
158 Au MulP 8.4922 8.4922 sum 16.9844
159 Au MulP 8.5271 8.5271 sum 17.0543
160 Au MulP 8.4805 8.4805 sum 16.9610
161 Au MulP 8.4921 8.4921 sum 16.9842
162 Au MulP 8.4941 8.4941 sum 16.9883
163 Au MulP 8.4917 8.4917 sum 16.9833
164 Au MulP 8.4947 8.4947 sum 16.9894
165 Au MulP 8.4841 8.4841 sum 16.9681
166 Au MulP 8.4910 8.4910 sum 16.9820
167 Au MulP 8.4450 8.4450 sum 16.8899
168 Au MulP 8.4756 8.4756 sum 16.9512
169 Au MulP 8.4989 8.4989 sum 16.9978
170 Au MulP 7.9084 7.9084 sum 15.8168
171 Au MulP 8.4783 8.4783 sum 16.9566
172 Au MulP 8.4976 8.4976 sum 16.9953
173 Au MulP 8.5263 8.5263 sum 17.0526
174 Au MulP 8.5058 8.5058 sum 17.0117
175 Au MulP 8.4977 8.4977 sum 16.9954
176 Au MulP 8.4782 8.4782 sum 16.9564
177 Au MulP 8.5052 8.5052 sum 17.0105
178 Au MulP 8.5260 8.5260 sum 17.0520
179 Au MulP 8.5161 8.5161 sum 17.0322
180 Au MulP 8.4972 8.4972 sum 16.9944
181 Au MulP 8.1653 8.1653 sum 16.3306
182 Au MulP 8.4942 8.4942 sum 16.9884
183 Au MulP 8.4415 8.4415 sum 16.8831
184 Au MulP 8.4950 8.4950 sum 16.9900
185 Au MulP 8.5045 8.5045 sum 17.0090
186 Au MulP 8.4981 8.4981 sum 16.9962
187 Au MulP 8.4951 8.4951 sum 16.9903
188 Au MulP 8.4871 8.4871 sum 16.9742
189 Au MulP 8.4955 8.4955 sum 16.9911
190 Au MulP 8.4983 8.4983 sum 16.9967
191 Au MulP 8.4735 8.4735 sum 16.9469
192 Au MulP 8.4919 8.4919 sum 16.9838
193 Au MulP 8.5206 8.5206 sum 17.0413
194 Au MulP 8.4996 8.4996 sum 16.9991
195 Au MulP 8.5337 8.5337 sum 17.0675
196 Au MulP 8.4895 8.4895 sum 16.9791
197 Au MulP 8.4968 8.4968 sum 16.9936
198 Au MulP 8.5015 8.5015 sum 17.0030
199 Au MulP 8.4981 8.4981 sum 16.9963
200 Au MulP 8.5028 8.5028 sum 17.0055
201 Au MulP 8.4943 8.4943 sum 16.9887
202 Au MulP 8.5003 8.5003 sum 17.0006
203 Au MulP 8.4645 8.4645 sum 16.9290
204 Au MulP 8.4895 8.4895 sum 16.9791
205 Au MulP 8.5071 8.5071 sum 17.0142
206 Au MulP 8.0690 8.0690 sum 16.1380
207 Au MulP 8.4901 8.4901 sum 16.9803
208 Au MulP 8.5088 8.5088 sum 17.0175
209 Au MulP 8.5367 8.5367 sum 17.0735
210 Au MulP 8.5205 8.5205 sum 17.0410
211 Au MulP 8.5113 8.5113 sum 17.0226
212 Au MulP 8.4898 8.4898 sum 16.9796
213 Au MulP 8.5125 8.5125 sum 17.0250
214 Au MulP 8.5475 8.5475 sum 17.0951
215 Au MulP 8.5214 8.5214 sum 17.0427
216 Au MulP 8.5039 8.5039 sum 17.0077
217 Au MulP 8.3102 8.3102 sum 16.6205
Sum of MulP: up = 1372.50000 down = 1372.50000
total= 2745.00000 ideal(neutral)= 2744.00000
<TRAN_Add_Density_Lead>
<DFT> Total Spin Moment (muB) = 0.000000000000
<DFT> Mixing_weight= 0.010000000000
<DFT> Uele = 0.000000000000 dUele = 1.000000000000
<DFT> NormRD = 0.006917926730 Criterion = 0.000001000000

******************* MD= 1 SCF=91 *******************
<TRAN_Poisson_FD> Solving Poisson's equation...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
<NEGF> Solving the eigenvalue problem...
<TRAN_DFT>
KGrids2: -0.37500 -0.12500 0.12500 0.37500
KGrids3: -0.37500 -0.12500 0.12500 0.37500
<TRAN_DFT> time=31273.426719
1 Au MulP 8.7975 8.7975 sum 17.5950
2 Au MulP 8.6723 8.6723 sum 17.3445
3 Au MulP 8.7861 8.7861 sum 17.5722
4 Au MulP 8.7855 8.7855 sum 17.5710
5 Au MulP 8.8067 8.8067 sum 17.6134
6 Au MulP 8.7861 8.7861 sum 17.5721
7 Au MulP 8.7575 8.7575 sum 17.5151
8 Au MulP 8.7922 8.7922 sum 17.5844
9 Au MulP 8.7971 8.7971 sum 17.5942
10 Au MulP 8.7705 8.7705 sum 17.5409
11 Au MulP 8.7811 8.7811 sum 17.5622
12 Au MulP 8.7899 8.7899 sum 17.5797
13 Au MulP 10.5153 10.5153 sum 21.0306
14 Au MulP 10.3463 10.3463 sum 20.6925
15 Au MulP 10.4623 10.4623 sum 20.9246
16 Au MulP 10.5058 10.5058 sum 21.0116
17 Au MulP 10.5313 10.5313 sum 21.0627
18 Au MulP 10.5193 10.5193 sum 21.0386
19 Au MulP 10.5267 10.5267 sum 21.0535
20 Au MulP 10.5359 10.5359 sum 21.0718
21 Au MulP 10.5304 10.5304 sum 21.0608
22 Au MulP 10.3705 10.3705 sum 20.7411
23 Au MulP 10.5034 10.5034 sum 21.0067
24 Au MulP 10.4589 10.4589 sum 20.9177
25 Au MulP 2.5198 2.5198 sum 5.0395
26 Au MulP 2.9088 2.9088 sum 5.8176
27 Au MulP 3.0137 3.0137 sum 6.0273
28 Au MulP 2.8720 2.8720 sum 5.7440
29 Au MulP 3.0171 3.0171 sum 6.0342
30 Au MulP 3.0202 3.0202 sum 6.0404
31 Au MulP 2.9023 2.9023 sum 5.8045
32 Au MulP 3.0088 3.0088 sum 6.0176
33 Au MulP 2.8704 2.8704 sum 5.7409
34 Au MulP 2.9864 2.9864 sum 5.9727
35 Au MulP 3.0174 3.0174 sum 6.0349
36 Au MulP 2.8033 2.8033 sum 5.6066
37 Au MulP 3.7764 3.7764 sum 7.5528
38 Au MulP 3.5177 3.5177 sum 7.0355
39 Au MulP 3.7918 3.7918 sum 7.5837
40 Au MulP 3.7043 3.7043 sum 7.4086
41 Au MulP 3.7789 3.7789 sum 7.5578
42 Au MulP 3.7982 3.7982 sum 7.5963
43 Au MulP 3.7087 3.7087 sum 7.4174
44 Au MulP 3.8112 3.8112 sum 7.6223
45 Au MulP 3.7765 3.7765 sum 7.5530
46 Au MulP 3.6006 3.6006 sum 7.2013
47 Au MulP 3.7684 3.7684 sum 7.5369
48 Au MulP 3.5191 3.5191 sum 7.0381
49 Au MulP 3.7233 3.7233 sum 7.4465
50 Au MulP 3.5342 3.5342 sum 7.0684
51 Au MulP 3.6533 3.6533 sum 7.3065
52 Au MulP 3.7184 3.7184 sum 7.4367
53 Au MulP 3.7179 3.7179 sum 7.4358
54 Au MulP 3.7289 3.7289 sum 7.4577
55 Au MulP 3.7178 3.7178 sum 7.4355
56 Au MulP 3.6960 3.6960 sum 7.3920
57 Au MulP 3.7356 3.7356 sum 7.4711
58 Au MulP 3.5302 3.5302 sum 7.0604
59 Au MulP 3.5761 3.5761 sum 7.1521
60 Au MulP 3.6530 3.6530 sum 7.3060
61 Au MulP 3.0458 3.0458 sum 6.0917
62 Au MulP 3.2584 3.2584 sum 6.5168
63 Au MulP 3.2954 3.2954 sum 6.5908
64 Au MulP 3.2587 3.2587 sum 6.5173
65 Au MulP 3.3021 3.3021 sum 6.6042
66 Au MulP 3.2998 3.2998 sum 6.5996
67 Au MulP 3.2599 3.2599 sum 6.5197
68 Au MulP 3.2989 3.2989 sum 6.5978
69 Au MulP 3.2618 3.2618 sum 6.5235
70 Au MulP 3.2964 3.2964 sum 6.5928
71 Au MulP 3.3005 3.3005 sum 6.6011
72 Au MulP 3.2221 3.2221 sum 6.4442
73 H MulP 0.3503 0.3503 sum 0.7006
74 C MulP 1.0835 1.0835 sum 2.1670
75 C MulP 1.1276 1.1276 sum 2.2552
76 H MulP 0.3968 0.3968 sum 0.7936
77 C MulP 1.2209 1.2209 sum 2.4417
78 N MulP 2.0663 2.0663 sum 4.1325
79 C MulP 1.1288 1.1288 sum 2.2577
80 H MulP 0.3978 0.3978 sum 0.7956
81 C MulP 1.0809 1.0809 sum 2.1619
82 H MulP 0.3481 0.3481 sum 0.6961
83 C MulP 1.0917 1.0917 sum 2.1833
84 S MulP 1.0366 1.0366 sum 2.0732
85 C MulP 1.3178 1.3178 sum 2.6357
86 C MulP 1.3186 1.3186 sum 2.6371
87 C MulP 1.3056 1.3056 sum 2.6112
88 C MulP 1.3268 1.3268 sum 2.6536
89 C MulP 1.3249 1.3249 sum 2.6499
90 C MulP 1.3310 1.3310 sum 2.6619
91 C MulP 1.3292 1.3292 sum 2.6584
92 C MulP 1.3423 1.3423 sum 2.6846
93 C MulP 1.3624 1.3624 sum 2.7249
94 C MulP 1.3543 1.3543 sum 2.7086
95 C MulP 1.3045 1.3045 sum 2.6091
96 C MulP 1.3115 1.3115 sum 2.6231
97 C MulP 1.3169 1.3169 sum 2.6339
98 C MulP 1.3211 1.3211 sum 2.6422
99 C MulP 1.3163 1.3163 sum 2.6325
100 C MulP 1.3181 1.3181 sum 2.6362
101 C MulP 1.2971 1.2971 sum 2.5941
102 C MulP 1.3031 1.3031 sum 2.6063
103 C MulP 1.3043 1.3043 sum 2.6086
104 C MulP 1.3187 1.3187 sum 2.6375
105 C MulP 1.3188 1.3188 sum 2.6377
106 C MulP 1.3094 1.3094 sum 2.6189
107 C MulP 1.3126 1.3126 sum 2.6252
108 C MulP 1.3269 1.3269 sum 2.6537
109 C MulP 1.3606 1.3606 sum 2.7212
110 C MulP 1.3417 1.3417 sum 2.6834
111 C MulP 1.3308 1.3308 sum 2.6616
112 C MulP 1.3236 1.3236 sum 2.6472
113 C MulP 1.3225 1.3225 sum 2.6449
114 C MulP 1.3145 1.3145 sum 2.6291
115 C MulP 1.3285 1.3285 sum 2.6570
116 C MulP 1.3278 1.3278 sum 2.6557
117 C MulP 1.3171 1.3171 sum 2.6342
118 C MulP 1.3218 1.3218 sum 2.6437
119 C MulP 1.3340 1.3340 sum 2.6680
120 C MulP 1.3271 1.3271 sum 2.6542
121 C MulP 1.3211 1.3211 sum 2.6421
122 C MulP 1.3239 1.3239 sum 2.6477
123 C MulP 1.3183 1.3183 sum 2.6366
124 C MulP 1.3178 1.3178 sum 2.6356
125 C MulP 1.3027 1.3027 sum 2.6053
126 C MulP 1.3344 1.3344 sum 2.6689
127 C MulP 1.3138 1.3138 sum 2.6277
128 C MulP 1.3106 1.3106 sum 2.6212
129 C MulP 1.3089 1.3089 sum 2.6178
130 C MulP 1.3215 1.3215 sum 2.6430
131 C MulP 1.3121 1.3121 sum 2.6242
132 C MulP 1.3140 1.3140 sum 2.6281
133 C MulP 1.3284 1.3284 sum 2.6569
134 C MulP 1.3324 1.3324 sum 2.6648
135 C MulP 1.3089 1.3089 sum 2.6178
136 C MulP 1.3126 1.3126 sum 2.6252
137 C MulP 1.2960 1.2960 sum 2.5919
138 C MulP 1.3110 1.3110 sum 2.6220
139 C MulP 1.3159 1.3159 sum 2.6317
140 C MulP 1.3086 1.3086 sum 2.6173
141 C MulP 1.3164 1.3164 sum 2.6328
142 C MulP 1.3340 1.3340 sum 2.6680
143 C MulP 1.3337 1.3337 sum 2.6674
144 C MulP 1.3235 1.3235 sum 2.6470
145 Au MulP 3.0704 3.0704 sum 6.1407
146 Au MulP 8.8045 8.8045 sum 17.6089
147 Au MulP 8.6506 8.6506 sum 17.3013
148 Au MulP 8.7902 8.7902 sum 17.5804
149 Au MulP 8.7878 8.7878 sum 17.5756
150 Au MulP 8.8121 8.8121 sum 17.6243
151 Au MulP 8.7910 8.7910 sum 17.5820
152 Au MulP 8.7585 8.7585 sum 17.5171
153 Au MulP 8.7957 8.7957 sum 17.5914
154 Au MulP 8.8021 8.8021 sum 17.6041
155 Au MulP 8.7666 8.7666 sum 17.5332
156 Au MulP 8.7868 8.7868 sum 17.5737
157 Au MulP 8.7487 8.7487 sum 17.4973
158 Au MulP 10.5236 10.5236 sum 21.0473
159 Au MulP 10.3140 10.3140 sum 20.6281
160 Au MulP 10.4632 10.4632 sum 20.9264
161 Au MulP 10.5140 10.5140 sum 21.0279
162 Au MulP 10.5377 10.5377 sum 21.0754
163 Au MulP 10.5283 10.5283 sum 21.0566
164 Au MulP 10.5323 10.5323 sum 21.0646
165 Au MulP 10.5484 10.5484 sum 21.0968
166 Au MulP 10.5401 10.5401 sum 21.0802
167 Au MulP 10.3565 10.3565 sum 20.7129
168 Au MulP 10.5074 10.5074 sum 21.0147
169 Au MulP 10.4552 10.4552 sum 20.9103
170 Au MulP 2.5521 2.5521 sum 5.1041
171 Au MulP 2.9444 2.9444 sum 5.8887
172 Au MulP 3.0555 3.0555 sum 6.1110
173 Au MulP 2.9268 2.9268 sum 5.8536
174 Au MulP 3.0618 3.0618 sum 6.1237
175 Au MulP 3.0578 3.0578 sum 6.1156
176 Au MulP 2.9393 2.9393 sum 5.8785
177 Au MulP 3.0520 3.0520 sum 6.1040
178 Au MulP 2.9217 2.9217 sum 5.8433
179 Au MulP 3.0163 3.0163 sum 6.0326
180 Au MulP 3.0523 3.0523 sum 6.1046
181 Au MulP 2.8457 2.8457 sum 5.6914
182 Au MulP 3.7864 3.7864 sum 7.5728
183 Au MulP 3.5509 3.5509 sum 7.1019
184 Au MulP 3.8030 3.8030 sum 7.6061
185 Au MulP 3.7357 3.7357 sum 7.4714
186 Au MulP 3.7969 3.7969 sum 7.5938
187 Au MulP 3.8065 3.8065 sum 7.6130
188 Au MulP 3.7318 3.7318 sum 7.4636
189 Au MulP 3.8105 3.8105 sum 7.6211
190 Au MulP 3.7827 3.7827 sum 7.5654
191 Au MulP 3.6155 3.6155 sum 7.2310
192 Au MulP 3.7714 3.7714 sum 7.5428
193 Au MulP 3.5600 3.5600 sum 7.1201
194 Au MulP 3.7650 3.7650 sum 7.5300
195 Au MulP 3.5539 3.5539 sum 7.1079
196 Au MulP 3.6885 3.6885 sum 7.3770
197 Au MulP 3.7457 3.7457 sum 7.4915
198 Au MulP 3.7627 3.7627 sum 7.5254
199 Au MulP 3.7577 3.7577 sum 7.5155
200 Au MulP 3.7619 3.7619 sum 7.5237
201 Au MulP 3.7398 3.7398 sum 7.4795
202 Au MulP 3.7697 3.7697 sum 7.5395
203 Au MulP 3.5492 3.5492 sum 7.0983
204 Au MulP 3.6099 3.6099 sum 7.2199
205 Au MulP 3.6972 3.6972 sum 7.3945
206 Au MulP 3.0698 3.0698 sum 6.1396
207 Au MulP 3.2802 3.2802 sum 6.5605
208 Au MulP 3.3234 3.3234 sum 6.6468
209 Au MulP 3.2819 3.2819 sum 6.5638
210 Au MulP 3.3340 3.3340 sum 6.6680
211 Au MulP 3.3302 3.3302 sum 6.6605
212 Au MulP 3.2838 3.2838 sum 6.5677
213 Au MulP 3.3763 3.3763 sum 6.7525
214 Au MulP 3.2804 3.2804 sum 6.5607
215 Au MulP 3.3716 3.3716 sum 6.7432
216 Au MulP 3.3799 3.3799 sum 6.7597
217 Au MulP 3.2257 3.2257 sum 6.4515
Sum of MulP: up = 882.59826 down = 882.59826
total= 1765.19652 ideal(neutral)= 2744.00000
<TRAN_Add_Density_Lead>
<DFT> Total Spin Moment (muB) = 0.000000000000
<DFT> Mixing_weight= 0.010000000000
<DFT> Uele = 0.000000000000 dUele = 1.000000000000
<DFT> NormRD = 2.551846195250 Criterion = 0.000001000000
メンテ
Re: scf convergence issues in NEGF calculations ( No.2 )
Date: 2015/03/30 18:12
Name: Artem Pulkin  <artem.pulkin@epfl.ch>

Hi,

I suffered from these boundary issues a lot. First of all, it will not converge in one iteration. Secondly, the populations you see in the output is actually a non-self-consistent solution of a Kohn-Sham equation which will be mixed with existing charge density according to your mixing rules. Third, it does not look like it will converge to 1e-6: the 90 Band iterations converged only to 7e-3 and NEGF are usually even worse than that. Finally, you specified a charged system. The charged systems are usually a problem to DFT and a huge pain in NEGF.

So my suggestions are:

- remove charge from the system: it has no effect on NEGF anyway but it will help you with PBC DFT;
- "scf.Kgrid 200 4 4" and "NEGF.tran.Kgrid 10 10" should be changed to the same-size k-mesh. 4x4 is obviously cheaper;
- perform at least 10 iterations to see the trend.

Good luck with that.

Artem
メンテ
Re: scf convergence issues in NEGF calculations ( No.3 )
Date: 2015/03/30 19:40
Name: Aaron Thong  <a.thong13@ic.ac.uk>

Thanks Artem,

Does the NEGF.tran.Kgrid play any role in the SCF of the electronic structure step? I assumed that it only affects the 3rd step when actually calculating the conductance points after convergence has been achieved.

I wanted to post more iterations, but it seems the forums have a cap on the number of lines and the frequency of which I can post =p 7 iterations in have helped somewhat, but still I thought there might be a faster way to reach convergence if I solved the boundary issues during the transition from Band to NEGF. 10 hours per iteration is quite a painful process.

<DFT> NormRD = 2.551846195250 Criterion = 0.000001000000
<DFT> NormRD = 2.550963589091 Criterion = 0.000001000000
<DFT> NormRD = 2.486697478682 Criterion = 0.000001000000
<DFT> NormRD = 2.527081451212 Criterion = 0.000001000000
<DFT> NormRD = 2.548254537888 Criterion = 0.000001000000
<DFT> NormRD = 2.317709115549 Criterion = 0.000001000000
<DFT> NormRD = 2.248526937251 Criterion = 0.000001000000

I'll try with a lower threshold, but I always have the problem that my calculations end up just converging during the Band iterations and never actually making the transition to NEGF. Probably setting an arbitrary number of NEGF.scf.Iter.band is not the most optimal solution. Do you have any suggestion for that or is it mostly a manual trial and error process?

Really appreciate your suggestions. Will try them out and let you know again.

Best regards,
Aaron
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Re: scf convergence issues in NEGF calculations ( No.4 )
Date: 2015/03/30 23:43
Name: Artem Pulkin  <artem.pulkin@epfl.ch>

NEGF.tran.Kgrid does play a role in DFT NEGF part of calculation since your system is still periodic in two dimensions.

To converge NEGF calculation you basically perform the same steps as for any other DFT. The problem is that NEGF is very resource-consuming and you have one more parameter to saturate: the width of your scattering region.

Regarding your input file: with scf.Mixing.History 40 you should probably wait at least 40 NEGF iterations to be able to judge on convergence, if possible of course.

I would also suggest you to try different approaches/codes:
- SIESTA code has 'buffer' atoms to help transition from PBC steps to NEGF
- DFTB is an almost-DFT code for large and huge systems (also has NEGF capability)
- you may also try to avoid NEGF by calculating a large enough PBC Hamiltonian and extracting scattering region properties from there.

Hope that helps.

Artem
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Re: scf convergence issues in NEGF calculations ( No.5 )
Date: 2015/03/31 21:17
Name: Aaron Thong  <a.thong13@ic.ac.uk>

Oh, then what is the difference between NEGF.scf.Kgrid and NEGF.trans.Kgrid? I may be inputting something wrong here.

I had actually doubled my original scattering region width earlier, but only managed to succeed in making it even more resource intensive. Seems like I will have to wait it out for now then.

Thanks for the suggestions once again. Has been most helpful.

Aaron
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Re: scf convergence issues in NEGF calculations ( No.6 )
Date: 2015/03/31 21:48
Name: Artem Pulkin  <artem.pulkin@epfl.ch>

I am sorry, I meant NEGF.scf.Kgrid in my post. NEGF.tran.Kgrid is for transmission calculations and it is ignored by 'openmx' executable.

Artem
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