[DFTB-Plus-User] Scalapack operation failed
Alessandro LANDI
alelandi1 at unisa.it
Fri Jun 26 11:52:37 CEST 2020
Dear DFTB+ users,
I have a problem concerning the optimization of a unit cell (one molecule,
Lattice parametres fixed; the gen file and the dftb_in.hsd are provided at
the end of this email). I used the Slako_3ob files plus the matsci files
for Si.
Unfortunately, right at the beginning of the optimization I get this error:
*** Geometry step: 0
iSCC Total electronic Diff electronic SCC error
Scalapack operation failed!
ppotrf in scalafx_ppotrf_dreal
Info: 28
forrtl: warning (525): IEEE_DIVIDE_BY_ZERO is signaling
forrtl: warning (526): IEEE_INVALID is signaling
forrtl: warning (528): IEEE_UNDERFLOW is signaling
I read in a previous mail that it may indicate that the atoms are too close
together, but I do not think this may be the case, since (1) I extracted
the structure from the experimental CIF files and (2) I performed the same
calculations (on the same structure) three years ago using DFTB+ version
1.3 without getting any errors.
I also read that including "WriteHSDInput = No" may solve the error but it
didn't worked in my case
Any ideas what is going wrong?
Thank you for any help you can give me
Best regards,
Alessandro
#########################
GEN structure:
100 S
Si C H
1 1 3.5745505800E+00 5.4217732400E+00 5.3243934000E+00
2 2 4.0029077100E+00 6.2034223900E+00 3.7166030600E+00
3 2 3.8701588100E+00 3.5682511300E+00 5.1629382000E+00
4 2 4.7405505800E+00 6.1436113400E+00 6.6059749700E+00
5 2 1.7610486300E+00 5.7696662700E+00 5.6487880700E+00
6 2 4.2310911100E+00 6.6838281900E+00 2.6347377700E+00
7 3 3.6352360600E+00 3.1487215400E+00 6.0393150500E+00
8 2 2.9763043600E+00 2.9271869700E+00 4.0858555500E+00
9 2 5.3447318700E+00 3.2584504600E+00 4.8832364400E+00
10 3 5.6643838300E+00 5.9543799500E+00 6.2718501200E+00
11 2 4.6522507600E+00 5.4837985900E+00 7.9833741900E+00
12 2 4.6466376600E+00 7.6645904900E+00 6.7324674500E+00
13 3 1.3090312200E+00 5.2894073300E+00 4.8964299200E+00
14 2 1.2478694200E+00 5.0457381700E+00 6.8490648300E+00
15 2 1.2953755000E+00 7.1427448900E+00 5.4752938200E+00
16 2 4.4556082900E+00 7.2153077600E+00 1.3198426600E+00
17 3 3.1245440500E+00 3.3773878700E+00 3.2274548200E+00
18 3 2.0361444400E+00 3.0191691600E+00 4.3456021700E+00
19 3 3.1996044000E+00 1.9766324800E+00 3.9992733400E+00
20 3 5.4637524200E+00 2.2894422900E+00 4.7925312700E+00
21 3 5.8941299900E+00 3.5862848700E+00 5.6253696400E+00
22 3 5.6204926600E+00 3.6999585300E+00 4.0536964500E+00
23 3 5.3902034000E+00 5.8014629600E+00 8.5444268900E+00
24 3 4.7124817700E+00 4.5109998200E+00 7.8847529300E+00
25 3 3.7985877800E+00 5.7178226500E+00 8.4025969900E+00
26 3 3.7698250500E+00 7.9082791400E+00 7.0964425600E+00
27 3 4.7587551500E+00 8.0733862000E+00 5.8496587900E+00
28 3 5.3506837800E+00 7.9865801200E+00 7.3322760000E+00
29 3 1.6392860100E+00 4.1474152300E+00 6.8820485200E+00
30 3 2.7217224000E-01 4.9752814800E+00 6.7962909100E+00
31 3 1.4959933500E+00 5.5386523800E+00 7.6588146000E+00
32 3 1.7256396700E+00 7.5369549000E+00 4.6869834400E+00
33 3 1.5244003500E+00 7.6681215200E+00 6.2702009300E+00
34 3 3.2306404000E-01 7.1452301200E+00 5.3516049500E+00
35 2 3.4698220300E+00 8.0462056700E+00 7.3636105000E-01
36 2 5.6334909200E+00 6.8740924700E+00 6.1531088000E-01
37 2 2.2944232100E+00 8.4014473500E+00 1.4196183500E+00
38 2 3.6512120900E+00 8.5302128200E+00 -6.1531088000E-01
39 2 5.8148809800E+00 7.3580996200E+00 -7.3636105000E-01
40 2 6.6482758900E+00 6.0817998000E+00 1.1864236100E+00
41 3 2.1728632500E+00 8.0927304900E+00 2.3088588400E+00
42 2 1.3070462800E+00 9.1829620400E+00 8.4784595000E-01
43 2 4.8290947200E+00 8.1889975300E+00 -1.3198426600E+00
44 2 2.6364271200E+00 9.3225054900E+00 -1.1864236100E+00
45 2 6.9902798000E+00 7.0028579400E+00 -1.4196183500E+00
46 2 7.8070603500E+00 5.7573528800E+00 5.0498041000E-01
47 3 6.5329489900E+00 5.7592392200E+00 2.0730254000E+00
48 2 1.0956547000E-01 9.5365776200E+00 1.5423177000E+00
49 2 1.4776426600E+00 9.6469524100E+00 -5.0498041000E-01
50 2 5.0536119000E+00 8.7204771100E+00 -2.6347377700E+00
51 3 2.7517540200E+00 9.6450660700E+00 -2.0730254000E+00
52 3 7.1118397600E+00 7.3115748000E+00 -2.3088588400E+00
53 2 7.9776567300E+00 6.2213432500E+00 -8.4784595000E-01
54 2 8.8475626800E+00 4.9611650500E+00 1.0818652800E+00
55 3 -2.1356910000E-02 9.2340023300E+00 2.4341968900E+00
56 2 -8.4040332000E-01 1.0293584000E+01 9.5240427000E-01
57 3 -1.6254001900E+00 1.0524814940E+01 1.4347908500E+00
58 2 4.3714033000E-01 1.0443140250E+01 -1.0818652800E+00
59 2 5.2817953000E+00 9.2008829000E+00 -3.7166030600E+00
60 2 9.1751375400E+00 5.8677276700E+00 -1.5423177000E+00
61 2 9.9580454100E+00 4.6561057800E+00 3.8310565000E-01
62 3 1.0637908090E+01 4.1308046700E+00 7.8831037000E-01
63 3 8.7539882500E+00 4.6431955300E+00 1.9724251200E+00
64 2 -6.7334240000E-01 1.0748199510E+01 -3.8310565000E-01
65 3 -1.3532050800E+00 1.1273500620E+01 -7.8831037000E-01
66 3 5.3071476000E-01 1.0761109770E+01 -1.9724251200E+00
67 1 5.7101524300E+00 9.9825320600E+00 -5.3243934000E+00
68 3 9.3060599200E+00 6.1703029600E+00 -2.4341968900E+00
69 2 1.0125106330E+01 5.1107212900E+00 -9.5240427000E-01
70 3 1.0910103200E+01 4.8794903500E+00 -1.4347908500E+00
71 2 5.4145442000E+00 1.1836054160E+01 -5.1629382000E+00
72 2 4.5441524300E+00 9.2606939500E+00 -6.6059749700E+00
73 2 7.5236543800E+00 9.6346390300E+00 -5.6487880700E+00
74 3 5.6494669500E+00 1.2255583760E+01 -6.0393150500E+00
75 2 6.3083986500E+00 1.2477118320E+01 -4.0858555500E+00
76 2 3.9399711400E+00 1.2145854840E+01 -4.8832364400E+00
77 3 3.6203191800E+00 9.4499253400E+00 -6.2718501200E+00
78 2 4.6324522500E+00 9.9205067000E+00 -7.9833741900E+00
79 2 4.6380653500E+00 7.7397148100E+00 -6.7324674500E+00
80 3 7.9756717900E+00 1.0114897960E+01 -4.8964299200E+00
81 2 8.0368335900E+00 1.0358567120E+01 -6.8490648300E+00
82 2 7.9893275100E+00 8.2615604000E+00 -5.4752938200E+00
83 3 6.1601589600E+00 1.2026917420E+01 -3.2274548200E+00
84 3 7.2485585700E+00 1.2385136130E+01 -4.3456021700E+00
85 3 6.0850986100E+00 1.3427672810E+01 -3.9992733400E+00
86 3 3.8209505900E+00 1.3114863000E+01 -4.7925312700E+00
87 3 3.3905730200E+00 1.1818020420E+01 -5.6253696400E+00
88 3 3.6642103500E+00 1.1704346760E+01 -4.0536964500E+00
89 3 3.8944996100E+00 9.6028423300E+00 -8.5444268900E+00
90 3 4.5722212400E+00 1.0893305480E+01 -7.8847529300E+00
91 3 5.4861152300E+00 9.6864826400E+00 -8.4025969900E+00
92 3 5.5148779600E+00 7.4960261500E+00 -7.0964425600E+00
93 3 4.5259478600E+00 7.3309190900E+00 -5.8496587900E+00
94 3 3.9340192300E+00 7.4177251800E+00 -7.3322760000E+00
95 3 7.6454170000E+00 1.1256890070E+01 -6.8820485200E+00
96 3 9.0125307700E+00 1.0429023810E+01 -6.7962909100E+00
97 3 7.7887096600E+00 9.8656529100E+00 -7.6588146000E+00
98 3 7.5590633400E+00 7.8673503900E+00 -4.6869834400E+00
99 3 7.7603026600E+00 7.7361837800E+00 -6.2702009300E+00
100 3 8.9616389700E+00 8.2590751700E+00 -5.3516049500E+00
0.0 0.0 0.0
7.565 0.0 0.0
0.859851504955 7.70215264646 0.0
3.37939009931 -0.125973185364 16.4918488446
################################################
DFTB-IN.hsd
Geometry = GenFormat {
<<< "TIPS_opt.gen"
}
Driver = ConjugateGradient {
MovedAtoms = 1:-1
MaxForceComponent = 1E-8
MaxSteps = 10000
LatticeOpt = No
OutputPrefix = "geom_opt"
}
Hamiltonian = DFTB {
SCC = Yes
SCCTolerance = 1e-10
MaxSCCIterations = 20000
Mixer = Broyden {
MixingParameter = 0.99
}
SlaterKosterFiles = Type2FileNames{
Prefix = "Slako_3ob/"
Separator = "-"
Suffix = ".skf"
}
MaxAngularMomentum = {
H = "s"
C = "p"
Si = "d"
}
Filling = Fermi {
Temperature [Kelvin] = 300.0
}
KpointsAndWeights = SuperCellFolding {
2 0 0
0 2 0
0 0 2
0.0 0.0 0.0
}
Eigensolver = DivideAndConquer {}
Differentiation = Richardson {}
ThirdOrderFull = Yes
DampXH = Yes
DampXHExponent = 4.0
HubbardDerivs {
H = -0.1857
C = -0.1492
Si = -0.1
}
Dispersion = LennardJones {
Parameters = UFFParameters {}
}
}
Parallel {
UseOmpThreads = Yes
}
ParserOptions = {
ParserVersion = 5
}
--
Alessandro Landi, Assegnista di Ricerca
Dipartimento di Chimica e Biologia "Adolfo Zambelli"
Università degli Studi di Salerno
Via Giovanni Paolo II, 132 - 84084 - Fisciano (SA)
Phone number 089969390
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