CASINO manual - Theory of Condensed Matter

# 0
# Number of data columns (excluding iteration number)
# 6
# Data items (For DMC, must have WEIGHT,POP,ETOT_PROP,EREF,EBEST as 1st 5)
# ETOT
# KEI
# TI
# VCPPEE
# VCPPEI
# VCPPE
# Raw QMC data
1 1.2 2.3 3.6 4.7 5.89 6.3
2 1.3 2.5 3.8 4.8 5.5 6.43
3 1.2 2.3 3.4 4.3 5.67 6.4
4 1.23 2.3 3.4 4.5 5.7 6.7
Notes:
• It is not envisaged that ordinary users will ever need to look directly at the contents of this file.
• The header lines of the file start with ‘#’ so that it is easy to plot the raw data using xmgrace.
This is used by the graphdmc utility, for example. Note that graphdmc requires the first five
columns of DMC to be as indicated in the comment line in the example above.
• The file version number is an integer which is increased each time the format of the .hist files
changes.
• The total energy in vmc.hist or dmc.hist uses the Ewald or MPC interaction energy, as determined
by the value of interaction.
• The first column is always the iteration number. This is not included in the number of data
columns, and no label for the iteration number needs to be supplied.
• All energies are quoted in a.u. per primitive cell (per electron for electron phases, per particle
for electron–hole phases). Information about the different components of the energy and how
they are calculated may be found in Secs. 19–19.4.4.
• The following column labels may be used:
ETOT Total local energy;
KEI K (Used to evaluate the local kinetic energy: see Sec. 19.1);
TI T (Used to evaluate the local kinetic energy: see Sec. 19.1);
EWALD Electron–electron interaction energy (1/r or Ewald);
LOCAL Local electron–ion interaction energy (plus external potential energy);
NONLOCAL Nonlocal electron–ion interaction energy.
SHORT Short-range part of MPC;
LONG Long-range part of MPC;
CPPEI Electron–ion core-polarization potential (CPP) term;
CPPE Electron part of CPP term;
CPPEE Electron–electron part of CPP;
MASSPOL Mass-polarization term (‘relativistic’);
MASSVEL Mass-velocity term (relativistic);
DARWINEN electron–nucleus Darwin term (relativistic);
DARWINEE Electron–electron Darwin term (relativistic);
RETARD Retardation term (relativistic).
WEIGHT (DMC only) Total weight of all configurations;
NCONF (DMC only) Number of configurations at this time step;
EREF (DMC only) Reference energy;
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