[DFTB-Plus-User] How to interpret Pressure
rsaha at icredd.hokudai.ac.jp
rsaha at icredd.hokudai.ac.jp
Tue Apr 27 07:09:06 CEST 2021
Hello All,
I am doing an optimisation using PBC. The pressure is fluctuating from +
ve to -ve (the values are shown below). The optimized geometry has a
pressure of '-0.393159E+06 Pa'.
I am interested to know about the Pressure values in each step and how
to interpret them?
*** Geometry step: 4233, Lattice step: 8
iSCC Total electronic Diff electronic SCC error
1 -0.80272425E+03 0.00000000E+00 0.56829621E-06
Total Energy: -799.8611912841 H -21765.3304 eV
Total Mermin free energy: -799.8611912841 H -21765.3304
eV
Volume: 0.465323E+06 au^3 0.689538E+05 A^
3
Pressure: -0.271457E-07 au -0.798655E+06 Pa
Maximal force component: 0.414549E-04
Maximal Lattice force component: 0.220811E-03 au
>> Charges saved for restart in charges.bin
------------------------------------------------------------------------
--------
*** Geometry step: 4234, Lattice step: 9
iSCC Total electronic Diff electronic SCC error
1 -0.80272866E+03 0.00000000E+00 0.48898886E-04
2 -0.80272866E+03 -0.20990001E-08 0.37070024E-04
3 -0.80272866E+03 -0.73657702E-09 0.78422156E-05
4 -0.80272866E+03 -0.23169378E-09 0.28803937E-05
5 -0.80272866E+03 -0.73896445E-11 0.84029493E-06
Total Energy: -799.8611911242 H -21765.3304 eV
Total Mermin free energy: -799.8611911242 H -21765.3304
eV
Volume: 0.465283E+06 au^3 0.689478E+05 A^
3
Pressure: 0.483587E-08 au 0.142276E+06 Pa
Maximal force component: 0.641709E-04
Maximal Lattice force component: 0.289920E-03 au
>> Charges saved for restart in charges.bin
------------------------------------------------------------------------
--------
*** Geometry step: 4235, Lattice step: 9
iSCC Total electronic Diff electronic SCC error
1 -0.80272866E+03 0.00000000E+00 0.84029493E-06
Total Energy: -799.8611911242 H -21765.3304 eV
Total Mermin free energy: -799.8611911242 H -21765.3304
eV
Volume: 0.465283E+06 au^3 0.689478E+05 A^
3
Pressure: 0.483587E-08 au 0.142276E+06 Pa
Maximal force component: 0.641709E-04
Maximal Lattice force component: 0.289920E-03 au
>> Charges saved for restart in charges.bin
------------------------------------------------------------------------
--------
*** Geometry step: 4236, Lattice step: 10
iSCC Total electronic Diff electronic SCC error
1 -0.80272615E+03 0.00000000E+00 0.28110365E-04
2 -0.80272615E+03 -0.67404926E-09 0.21297410E-04
3 -0.80272615E+03 -0.23862867E-09 0.44801872E-05
4 -0.80272615E+03 -0.74464879E-10 0.16272333E-05
5 -0.80272615E+03 -0.25011104E-11 0.46484779E-06
Total Energy: -799.8611914971 H -21765.3304 eV
Total Mermin free energy: -799.8611914971 H -21765.3304
eV
Volume: 0.465306E+06 au^3 0.689512E+05 A^
3
Pressure: -0.133632E-07 au -0.393159E+06 Pa
Maximal force component: 0.498087E-04
Maximal Lattice force component: 0.417916E-06 au
>> Charges saved for restart in charges.bin
------------------------------------------------------------------------
--------
*** Geometry step: 4237, Lattice step: 10
iSCC Total electronic Diff electronic SCC error
1 -0.80272615E+03 0.00000000E+00 0.46484779E-06
Total Energy: -799.8611914971 H -21765.3304 eV
Total Mermin free energy: -799.8611914971 H -21765.3304
eV
Volume: 0.465306E+06 au^3 0.689512E+05 A^
3
Pressure: -0.133632E-07 au -0.393159E+06 Pa
Maximal force component: 0.498087E-04
Maximal Lattice force component: 0.417916E-06 au
>> Charges saved for restart in charges.bin
Geometry converged
Thank you for your time and consideration.
Please give your suggestion(s).
Regards
Ranajit
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