List of Keywords

Keywords

ACTIVATE	END	EOUTPUT	INTERPOLATE	MM	NAT
NELECTRONS	PHASE	PRESSURE	PRINTFREQ	SET	TITLE
TEMPERATURE	VFREE	VOLUME

List of Keywords

ACTIVATE

Activate points with negative frequencies in QHA

ACTIVATE {ALL|v1.i v2.i v3.i...}

END

Ends the gibbs2 run

END

EOUTPUT

Write the static energy to a file

EOUTPUT [vini.r vstep.r vend.r]

INTERPOLATE

Interpolate satellite data

INTERPOLATE
 [P]
 p1.r p2.r ..
 p3.r ..
 V
 v1.r v2.r ..
 PT
 p1.r t1.r p2.r t2.r ...
ENDINTERPOLATE
INTERPOLATE INPUT [STATIC]

MM

Molar mass of the system

MM mm.r

NAT

Number of atoms in the system (same as VFREE)

NAT nat.i

NELECTRONS

Number of electrons (for the AP2 EOS)

NELECTRONS nelec.i

PHASE

Define a new phase

PHASE name.s [FILE file.s [U|USING a:b[:c]]] [Z z.r] ...
# comment
v1.r e1.r [td1.r nef1.r f1.r f2.r f3.r f4.r ts1.r ts2.r ts3.r ts4.r phdos1.s
           int1.r int2.r ...]
...
ENDPHASE
PHASE ... [FIT {POLYGIBBS|BM2|BM3|BM4|PT2|PT3|PT4|PT5|MURN|ANTONS|VINET|AP2|
              STRAIN {EULERIAN|BM|NATURAL|PT|LAGRANGIAN|LAGR|INFINITESIMAL|
                      INF|QUOTIENT|X1|X3|XINV3|X3INV|V} [order.i|0]}]
        [REG {LAD|LSQ}] [FIX i1.i v1.r i2.i v2.r ...]
PHASE ... [TMODEL {STATIC|DEBYE_INPUT|DEBYE_POISSON_INPUT|DEBYE|
                 DEBYE_EINSTEIN [FREQG0 file.s]|
                 DEBYE_GRUNEISEN {SLATER|DM|VZ|MFV|a.r b.r}|
                 {QHAFULL|QHA}}]
        [PHFIELD ifield.i] [DOSFIELD i1.i i2.i]|}] [PREFIX prefix.s]
        [POISSON sigma.r] [FSTEP step.r]
PHASE ... [EEC NOSCAL|PSHIFT vexp.r|BPSCAL vexp.r bexp.r|APBAF vexp.r|USE phase.i]
        [EEC_P pext.r] [EEC_T text.r] 
PHASE ... [ELEC SOMMERFELD FREE SOMMERFELD [icol.i] POL4 [icol1.i]] [NELEC nelec.i]
PHASE ... [INTERPOLATE f1.i [f2.i ...]] [EXTEND]
PHASE ... [ESHIFT eshift.r] [PVDATA] [UNITS {VOLUME {BOHR|BOHR3|BOHR^3|ANG|ANG3|ANG^3}}
        {ENERGY {HY|HARTREE|HA|EV|EVOLT|ELECTRONVOLT|RY|RYDBERG}}
        {PRESSURE {AU|A.U.|GPA}} { {FREQ|FREQUENCY} {HARTREE|HY|HA|CM-1|CM^-1|CM_1|THZ}}
        {EDOS {HY|HARTREE|HA|EV|EVOLT|ELECTRONVOLT|RY|RYDBERG}}]

Subtopics of PHASE:

• Introduction to the PHASE keyword
• The FIT option; REG and FIX options to FIT
• The TMODEL option; POISSON keyword (Debye); PREFIX, PHFIELD, DOSFIELD, FSTEP keywords (QHA)
• Empirical energy corrections (EEC, EEC_P, EEC_T)
• Electronic contributions to the free energy (ELEC, NELEC)
• Interpolation (INTERPOLATE) and extrapolation (EXTEND)
• Changing default units (UNITS)
• Pressure-volume input data (PVDATA)
• Energy shifts (ESHIFT)

PRESSURE

Define the list of pressures

PRESSURE pini.r pstep.r pend.r
PRESSURE pstep.r
PRESSURE npres.i
PRESSURE
 p1.r p2.r p3.r ...
 p4.r ...
ENDPRESSURE
PRESSURE 0

PRINTFREQ

Print frequencies at Gamma at all volumes (Debye-Einstein model)

PRINTFREQ|PRINTFREQS

SET

Global behavior control options for gibbs2

SET ROOT root.s
SET NOEFIT
SET NOPLOTDH
SET NOTRANS
SET ERRORBAR|ERROR_BAR|ERRORBARS|ERROR_BARS
SET WRITELEVEL {0|1|2}
SET MPAR mpar.i
SET MPARMIN mparmin.i
SET NDEL ndel.i
SET PFIT_MODE {GAUSS|SLATEC}
SET PWEIGH_MODE {GIBBS1|GIBBS2|SLATEC}
SET PHONFIT {LINEAR|SPLINE}
SET IGNORE_NEG_CUTOFF inegcut.r
SET NORENORMALIZE
SET NEWPTS newpts.i
SET FACEXPAND fac.r

Subtopics of SET:

• Global options (ROOT, NOEFIT, NOPLOTDH, NOTRANS, ERRORBAR, WRITELEVEL)
• EOS options (MPAR, MPARMIN, NDEL, PFIT_MODE, PWEIGH_MODE)
• TMODEL QHA options (PHONFIT, IGNORE_NEG_CUTOFF, NORENORMALIZE)
• Control of pressure-volume input data (NEWPTS, FACEXPAND)

TITLE

Title of the gibbs2 run

TITLE title.s

TEMPERATURE

Define the list of temperatures

TEMPERATURE tini.r tstep.r tend.r
TEMPERATURE tstep.r
TEMPERATURE ntemp.i
TEMPERATURE
 t1.r t2.r t3.r ...
 t4.r ...
ENDTEMPERATURE
TEMPERATURE 0
TEMPERATURE -1

VFREE

Number of atoms in the system (same as NAT)

VFREE nat.i

VOLUME

Define the list of volumes

VOLUME vini.r vstep.r vend.r
VOLUME vstep.r
VOLUME nvols.i
VOLUME
 v1.r v2.r v3.r ...
 v4.r ...
ENDVOLUME
VOLUME INPUT