[DFTB-Plus-User] Ionic relaxation
kousersummayya at jncasr.ac.in
kousersummayya at jncasr.ac.in
Wed Apr 24 12:11:36 CEST 2013
Dear All,
I am exploring DFTB+ and see the compatibility with Quantum espresso (DFT).
I am working adsorption studies of H2S on monolayer of Zinc Oxide. I tried to relax the structure of monolayer of ZnO and obtained similar structures with DFTB+ and DFT (only relax).
But on putting a single molecule of H2S on 4x4 sheet of ZnO. The final structure is completely distorted when I relax with DFTB+ and the final structures from DFTB+ and Quantum espresso are completely different. Can you please let me know where I went wrong??
Here is the input file of dftb+
Geometry = {
TypeNames = { "Zn" "O" "H" "S" }
TypesAndCoordinates [Angstrom] = {
1 1.6262455740 0.9389126950 1.4947834250
2 -0.0117325830 -0.0067732800 1.4927709170
1 3.2596802350 3.7753831300 1.4971929010
2 1.6217020780 2.8296971550 1.4951803930
1 4.8931148960 6.6118535650 1.4996023770
2 3.2551367390 5.6661675900 1.4975898690
1 6.5265495570 9.4483240000 1.5020118530
2 4.8885714000 8.5026380250 1.4999993450
1 4.8994184460 0.9352740710 1.4971929330
2 3.2614402890 -0.0104119040 1.4951804250
1 6.5328531070 3.7717445060 1.4996024090
2 4.8948749500 2.8260585310 1.4975899010
1 8.1662877680 6.6082149410 1.5020118850
2 6.5283096110 5.6625289660 1.4999993770
1 9.7997224290 9.4446853760 1.5044213610
2 8.1617442720 8.4989994010 1.5024088530
1 8.1725913180 0.9316354470 1.4996024410
2 6.5346131610 -0.0140505280 1.4975899330
1 9.8060259790 3.7681058820 1.5020119170
2 8.1680478220 2.8224199070 1.4999994090
1 11.4394606400 6.6045763170 1.5044213930
2 9.8014824830 5.6588903420 1.5024088850
1 13.0728953010 9.4410467520 1.5068308690
2 11.4349171440 8.4953607770 1.5048183610
1 11.4457641900 0.9279968230 1.5020119490
2 9.8077860330 -0.0176891520 1.4999994410
1 13.0791988510 3.7644672580 1.5044214250
2 11.4412206940 2.8187812830 1.5024089170
1 14.7126335120 6.6009376930 1.5068309010
2 13.0746553550 5.6552517180 1.5048183930
1 16.3460681730 9.4374081280 1.5092403770
2 14.7080900160 8.4917221530 1.5072278690
4 8.200000000 5.200000000 2.989427051
3 7.229856377 5.200000000 3.933286475
3 9.170143623 5.200000000 3.933286475
}
Periodic = Yes
LatticeVectors [Angstrom] = {
13.092765712 -0.014554580 0.002409522
6.533775684 11.345946064 0.002409490
0.058609980 0.033839260 11.973212153
}
}
Driver = ConjugateGradient {
MovedAtoms = 1:-1
MaxForceComponent = 1e-4
MaxSteps = 1500
OutputPrefix = "geom.out"
AppendGeometries = Yes
LatticeOpt = No
ConvergentForcesOnly = Yes
}
Hamiltonian = DFTB {
SCC = Yes
SCCTolerance = 1e-8
MaxSCCIterations = 600
EwaldParameter = 0.0
OrbitalResolvedSCC = No
Mixer = Broyden{}
SlaterKosterFiles = Type2FileNames {
Prefix = "./"
Separator = "-"
Suffix = ".skf"
LowerCaseTypeName = No
}
MaxAngularMomentum {
Zn = "d"
O = "p"
H = "s"
S = "p"
}
Filling = Fermi {
Temperature [Kelvin] = 0.0
}
KPointsAndWeights = SuperCellFolding {
7 0 0
0 7 0
0 0 1
0.0 0.0 0.0
}
Dispersion = LennardJones {
Parameters = UFFParameters {}
}
}
Options {
WriteEigenVectors = Yes
WriteDetailedXML = Yes
WriteResultsTag = Yes
WriteDetailedOut = Yes
AtomResolvedEnergies = Yes
ShowFoldedCoords = Yes
}
ParserOptions {
ParserVersion = 4
}
geom-out:
35 S
Zn O H S
1 1 0.1542969913E+01 0.7081213920E+00 0.1312795918E+01
2 2 0.6470610621E+01 0.1112019224E+02 0.1782332176E+01
3 1 0.3175597673E+01 0.3554161263E+01 0.1358394297E+01
4 2 0.1534043958E+01 0.2605767992E+01 0.1077540004E+01
5 1 0.4839480260E+01 0.6373389778E+01 0.1710563232E+01
6 2 0.3219543413E+01 0.5464638153E+01 0.1221340248E+01
7 1 0.6441991489E+01 0.9211498411E+01 0.1540384442E+01
8 2 0.4812627442E+01 0.8280955528E+01 0.1931583356E+01
9 1 0.4800893939E+01 0.7004579405E+00 0.1535877009E+01
10 2 0.9731757123E+01 0.1109837379E+02 0.1067792497E+01
11 1 0.6444632274E+01 0.3548714754E+01 0.1666707722E+01
12 2 0.4776345489E+01 0.2594614008E+01 0.1780387714E+01
13 1 0.8099867242E+01 0.6389647725E+01 0.1592021881E+01
14 2 0.6475782651E+01 0.5428956956E+01 0.2026604309E+01
15 1 0.9661964271E+01 0.9204202155E+01 0.1277107147E+01
16 2 0.8016863354E+01 0.8257925833E+01 0.9863599514E+00
17 1 0.8068678660E+01 0.6739682384E+00 0.1495326045E+01
18 2 0.1296176861E+02 0.1107563664E+02 0.1822536348E+01
19 1 0.9698336670E+01 0.3538371741E+01 0.1330020543E+01
20 2 0.8044067896E+01 0.2571714051E+01 0.1269498252E+01
21 1 0.1132749816E+02 0.6351087365E+01 0.1291369446E+01
22 2 0.9684488491E+01 0.5426129884E+01 0.9932820219E+00
23 1 0.1292762435E+02 0.9166871681E+01 0.1798712336E+01
24 2 0.1123069863E+02 0.8209457850E+01 0.1920656598E+01
25 1 0.1136306387E+02 0.6982746602E+00 0.1569109498E+01
26 2 0.1626107673E+02 0.1107455414E+02 0.1304748477E+01
27 1 0.1297785422E+02 0.3542871046E+01 0.1279464215E+01
28 2 0.1134946222E+02 0.2615251128E+01 0.1678867318E+01
29 1 0.1464390044E+02 0.6369807673E+01 0.1395090600E+01
30 2 0.1299260233E+02 0.5453558378E+01 0.1064064615E+01
31 1 0.1625031117E+02 0.9194992404E+01 0.1682269284E+01
32 2 0.1459324373E+02 0.8232043567E+01 0.1834415344E+01
33 4 0.9104155580E+01 0.7184715526E+01 0.4048575855E+01
34 3 0.8372346831E+01 0.8318901475E+01 0.3953234011E+01
35 3 0.1018832247E+02 0.7634116455E+01 0.3298785955E+01
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.1309276571E+02 -0.1455458000E-01 0.2409522000E-02
0.6533775684E+01 0.1134594606E+02 0.2409490000E-02
0.5860998000E-01 0.3383926000E-01 0.1197321215E+02
Please let me know if I am using wrong parameters.
--
Thanks,
Summayya Kouser,
Research Scholar,
JNCASR,
Bangalore.
Email: kouser.summayya at gmail.com.
Skype id: kouser.summayya
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