[DFTB-Plus-User] help:an error in PBC calculation
bigcontinent
bigcontinent at 163.com
Wed Jan 18 01:59:52 CET 2012
Dear Ben
Thank you for your reply, but the two possibilities you mentioned are not responsible for the wrong with the calculation. After I changed the value of CouplingStrength and using SCC, the error still occurs. Also,I set the temperature of 300k and using NVT ensemble in the calculation, but I found that the temperature is obviously out of control. Based on my experience, it seems that there is some problem for the structure, but it is really validate by materialstudio.
********************************************************************************
** Geometry step: 0
********************************************************************************
Total Energy: -435.9616579945 H
Total Mermin free energy: -437.6307469696 H
Volume: 0.438009E+05 au^3
Pressure: 0.945040E-02 au 0.278040E+12 Pa
MD Temperature:: 0.0009500446 H 300.0000 K
MD Kinetic Energy: 0.2721877789 H
Total MD Energy: -437.3585591907 H
********************************************************************************
** Geometry step: 1
********************************************************************************
Total Energy: -439.0426907069 H
Total Mermin free energy: -440.7324312262 H
Volume: 0.438009E+05 au^3
Pressure: 0.886154E-04 au 0.260715E+10 Pa
MD Temperature:: 0.0056284133 H 1777.3102 K
MD Kinetic Energy: 1.6125404136 H
Total MD Energy: -439.1198908126 H
********************************************************************************
** Geometry step: 2
********************************************************************************
Total Energy: -437.6094654544 H
Total Mermin free energy: -439.3109961684 H
Volume: 0.438009E+05 au^3
Pressure: -0.476937E-02 au -0.140320E+12 Pa
MD Temperature:: 0.0044733102 H 1412.5580 K
********************************************************************************
** Geometry step: 3
********************************************************************************
Total Energy: -439.8444337933 H
Total Mermin free energy: -441.5567809846 H
Volume: 0.438009E+05 au^3
Pressure: 0.612629E-02 au 0.180242E+12 Pa
MD Temperature:: 0.0090776510 H 2866.4920 K
MD Kinetic Energy: 2.6007469986 H
Total MD Energy: -438.9560339860 H
********************************************************************************
** Geometry step: 4
********************************************************************************
Total Energy: -444.8781236648 H
Total Mermin free energy: -446.6144018745 H
Volume: 0.438009E+05 au^3
Pressure: 0.174433E-01 au 0.513200E+12 Pa
MD Temperature:: 0.0755652905 H 23861.6030 K
MD Kinetic Energy: 21.6494557425 H
Total MD Energy: -424.9649461321 H
********************************************************************************
** Geometry step: 5
********************************************************************************
ERROR!
-> Failure in diagonalisation routine zhegvd, non-positive definite overlap! Minor 562 responsible.
2012-01-18
bigcontinent
Hello Xin,
my immediate guesses, without trying to run the file, are
1) the line:
CouplingStrength = 500.0
as this has no unit modifier, its in atomic units instead of cm-1 as you're comment suggests.
2) The Slater-Koster files probably are intended for SCC caculations (without knowing
exactly what you have used).
Regards
Ben
________________________________________
From: dftb-plus-user-bounces at dftb-plus.info [dftb-plus-user-bounces at dftb-plus.info] On Behalf Of bigcontinent [bigcontinent at 163.com]
Sent: 17 January 2012 00:38
To: dftb-plus-user; dftb-plus-user; dftb-plus-user
Subject: [DFTB-Plus-User] help:an error in PBC calculation
Dear all:
An error occured when I'm doing a PBC calculation for metal oxide. I don't think that the error comes from the coordinate because I can do the calculation by vasp or materialstudio using the same coordinate. The error information, input and coordinate files are listed in the following, could anyone can tell me what's wrong with the calculation ?
1. error in output
********************************************************************************
** Geometry step: 5
********************************************************************************
ERROR!
-> Failure in diagonalisation routine zhegvd, non-positive definite overlap! Minor 775 responsible.
2.input file
Geometry = GenFormat {
<<< "first.gen"
}
Driver = VelocityVerlet{
Steps = 10000 # Number of MD steps to perform
TimeStep [Femtosecond] = 1.0 # Time step in femtoseconds
Thermostat = NoseHoover {
Temperature [Kelvin] = 300.0 #1180K target temperature
CouplingStrength = 500.0 #Effective frequency, in cm-1
}
OutputPrefix = "last"
}
Hamiltonian = DFTB {
SCC =no
Eigensolver = DivideAndConquer {}
SlaterKosterFiles = {
Fe-O = "/DFTB/feo.spl"
O-Fe = "/DFTB/ofe.spl"
Fe-H = "/DFTB/feh.spl"
H-Fe = "/DFTB/hfe.spl"
O-H = "/DFTB/oh.spl"
H-O = "/DFTB/ho.spl"
O-O = "/DFTB/oo.spl"
H-H = "/DFTB/hh.spl"
Fe-Fe = "/DFTB/fefe.spl"
}
KPointsAndWeights = SupercellFolding{
4 0 0
0 4 0
0 0 1
0.5 0.5 0.0
}
MaxAngularMomentum = {
O = p
H = s
Fe = d
}
Charge = 0.000
Filling = Fermi {
Temperature [K] = 3000
}
}
Options = {
WriteDetailedOut = Yes
AtomResolvedEnergies = No
}
ParserOptions = {
ParserVersion = 3
}
Best regards
Xin
2012-01-16
________________________________
bigcontinent
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