List of Keywords

Keywords

ACTIVATE DRHOUSE 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...}
DRHOUSE
Run checks on the input data
DRHOUSE
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:

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:

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