[DFTB-Plus-User] Different trajectory and energies for different MDrestartFrequency and steps
jsxz
jsxzzhangchao at 126.com
Mon Feb 2 03:27:07 CET 2015
Dear Bálint,
Thank you for your reply!
I calculate the MD for CNT by using the SCC-DFTB_MPI, I got some troubles below,
When I set different steps and MDrestartFrequency (other parameters do not change), there are different trajectory and different energies.
The difference is more and more big with the MD iter increasing. Thus the final trajectory vary widely. I am very confused, please help me.
For example,
1) MDRestartFrequency =1, Steps = 5000
the trajectory:
288
MD iter: 1000
C 5.68171730 5.98251837 -12.39979513 3.90234072 -42.26408235 8.32191149 7.98495693 # position charge velocity
C 5.43500090 5.13928932 -11.30181173 3.95051030 -4.88719190 38.22047267 -7.89803851
C 4.70000103 4.10563107 -12.05608176 3.99661671 7.50312869 8.79196619 -34.05100357
...
...
the energy:
MD step: 1000
Pressure: -0.455755E-05 au -0.134088E+09 Pa
Potential Energy: -489.8076912189 H -13328.3454 eV
MD Kinetic Energy: 5.6509016167 H 153.7689 eV
Total MD Energy: -484.1567896023 H -13174.5766 eV
MD Temperature: 0.0131263684 au 4144.9744 K
2) MDRestartFrequency =10, Steps = 5000
the trajectory:
288
MD iter: 1000
C 7.15957378 4.14567851 -11.90923109 4.29998836 32.77853952 -7.69360895 8.36132511
C 5.84655135 4.20989546 -11.19124274 3.85657562 -19.40357398 12.82268451 -3.41764893
C 4.97123751 3.25142449 -11.97549013 4.05333076 2.65042132 -18.48726570 -21.70284589
...
...
the energy
MD step: 1000
Pressure: -0.239863E-05 au -0.705701E+08 Pa
Potential Energy: -489.1187784596 H -13309.5991 eV
MD Kinetic Energy: 4.9596736060 H 134.9596 eV
Total MD Energy: -484.1591048536 H -13174.6396 eV
MD Temperature: 0.0115207285 au 3637.9540 K
3) MDRestartFrequency =1, Steps = 10000
the trajectory:
288
MD iter: 1000
C 6.76753176 5.52458542 -11.79760245 4.16939095 7.88750202 -7.30703760 -3.56225653
C 6.67023134 4.20908088 -11.30407259 3.88162082 -3.87975109 12.00592450 14.15406474
C 5.55502496 3.50504402 -11.85174248 4.01688324 14.31370943 -25.54807887 -5.16902034
...
...
the energy:
MD step: 1000
Pressure: -0.383377E-05 au -0.112794E+09 Pa
Potential Energy: -489.0052946670 H -13306.5111 eV
MD Kinetic Energy: 4.8434066848 H 131.7958 eV
Total MD Energy: -484.1618879822 H -13174.7153 eV
MD Temperature: 0.0112506543 au 3552.6714 K
4) MDRestartFrequency =10, Steps = 10000
the trajectory:
288
MD iter: 1000
C 5.98710489 5.94057875 -12.41871012 4.06664204 -34.63486869 -23.17202667 7.01749069
C 5.76836868 5.15076367 -11.24571808 3.88134951 -13.36997681 1.53522439 8.53295750
C 5.11529600 3.92355511 -12.01961265 4.02477468 -18.28411221 -21.51190262 -21.57539415
...
...
the energy:
MD step: 1000
Pressure: -0.233664E-05 au -0.687463E+08 Pa
Potential Energy: -489.1576845261 H -13310.6578 eV
MD Kinetic Energy: 4.9975219502 H 135.9895 eV
Total MD Energy: -484.1601625759 H -13174.6683 eV
MD Temperature: 0.0116086456 au 3665.7160 K
...
...
The input is as follows,
Geometry = GenFormat {
<<< "geom.gen"
}
Driver = VelocityVerlet {
MovedAtoms = 1:-1
Steps = 5000 # 5000 or 10000
KeepStationary = Yes
TimeStep [fs] = 1.0
MDRestartFrequency = 1 # 10 or 1
OutputPrefix = "geom.out"
Thermostat = None {}
Velocities [AA/ps] = {
<<< "velocity.txt"
}
ConvergentForcesOnly = No
}
Hamiltonian = DFTB {
SCC = Yes
SCCTolerance = 1.0e-5
MaxSCCIterations = 100
EwaldParameter = 0.0
OrbitalResolvedSCC = Yes
Mixer = Broyden {
MixingParameter = 0.2
CachedIterations = -1
InverseJacobiWeight = 1.000000000000000E-002
MinimalWeight = 1.00000000000000
MaximalWeight = 100000.000000000
WeightFactor = 1.000000000000000E-002
}
MaxAngularMomentum = {
C = "p"
}
Charge = 0.0
SpinPolarisation = {}
Filling = Fermi {
Temperature [Kelvin] = 1000.0
}
SlaterKosterFiles = {
C-C = "C-C.skf"
}
KPointsAndWeights = SupercellFolding{
1 0 0
0 1 0
0 0 5
0.0 0.0 0.0
}
Dispersion = LennardJones{
Parameters = UFFParameters{}
}
OldSKInterpolation = No
OldRepulsiveSum = No
ReadInitialCharges = No
}
Options = {
WriteAutotestTag = No
AtomResolvedEnergies = No
WriteDetailedOut = Yes
WriteEigenvectors = No
WriteDetailedXML= No
WriteBandOut = Yes
}
ParserOptions = {
ParserVersion = 4
}
I would be really thankful for any help.
Best regards
Xiaobao Zhang
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