1. Theory-FCC Zinc-Blende Equations of State
Electron poor materials research group
Group meeting Sept. 30, 2010
Theory-FCC Zinc-Blende Equations of State

2. Procedure all 20 cycles take from 3-6 minutes 20 Volume cycles
each volume cycle contains 3 VASP runs
2 relaxation runs (back to back) and then a static run to get accurate energy values
all 20 cycles take from 3-6 minutes
Values for the minimum volume V0, bulk modulus K0, minimum energy E0, and derivative of the bulk modulus K0p are then calculated from a 3rd order Birch-Murnaghan fit to the 20 volume and free energy points obtained from the 20 Volume cycles.

3. INCAR_relax System = InSb NSW = 5 | number of ionic steps
ISIF = | ISIF=4 relax cellshape and ions. NOT volume
IBRION = 1 | ionic relaxation algorithm
EDIFF = 1E-4 | break condition for elec. SCF loop
EDIFFG = -1E-3 | break condition for ionic relaxation loop
MAXMIX = | keep dielectric function between ionic movements
NELMIN = | minimum number of electronic steps
NFREE = | number of degrees of freedom (don't go above 20)
#RECOMMENDED MINIMUM SETUP
GGA=CA #xchange-correlation
VOSKOWN= #=1 if GGA=91; else = 0
PREC = NORMAL #PRECISION, sets fft grid
ENCUT = #energy cutoff, commented to use enmax in potcar
LREAL = .FALSE #.FALSE. MEANS USE RECIPROCAL LATTICE
ISMEAR = #0 means use gaussian smearing

4. INCAR_static System = InSb #ISTART = 0 # startjob: no WAVECAR file
#ICHARGE = 2 # charge: from atoms
#INIWAV = # random initialization for wf.
NELM = # maximum of 40 electronic steps
NELMIN = # minimum of 2 steps
NELMDL = # no update of charge for 3 steps
EDIFF = 1E-4 # accuracy for electronic minimization
#RECOMMENDED MINIMUM SETUP
GGA=CA #xchange-correlation
VOSKOWN= #=1 if GGA=91; else = 0
PREC = NORMAL #PRECISION, sets fft grid
ENCUT = #energy cutoff, commented to use enmax in potcar
LREAL = .FALSE #.FALSE. MEANS USE RECIPROCAL LATTICE
ISMEAR = #-5 means use tetrahedral with blochl

5. InSb Experimental Volume: 67.97 US-LDA US-GGA PAW-LDA PAW-GGA E0 (eV)
-8.288
-7.048
-8.205
-7.002
V0 (Ang^3)
66.58
72.26
67.73
73.2
K0 (GPa)
46.42
37.6
46.53
37.99
K0p
2.849
4.559
4.717
4.617

6. GaSb Experimental Volume: 56.63 US-LDA US-GGA PAW-LDA PAW-GGA E0 (eV)
-8.737
-7.486
-8.676
-7.435
V0 (Ang^3)
55.07
59.35
55.80
60.12
K0 (GPa)
56.14
45.28
56.02
45.48
K0p
4.773
4.879
4.791
4.852

7. ZnTe Experimental Volume: 56.83 US-LDA US-GGA PAW-LDA PAW-GGA E0 (eV)
-6.489
-5.243
-6.465
-5.233
V0 (Ang^3)
54.20
59.16
54.05
58.94
K0 (GPa)
55.37
43.44
54.92
44.24
K0p
4.732
4.555
4.568
4.422

8. ZnSe Experimental Volume: 45.98 US-LDA US-GGA PAW-LDA PAW-GGA E0 (eV)
-7.395
-6.092
-7.362
-6.081
V0 (Ang^3)
43.39
47.20
43.35
47.16
K0 (GPa)
71.75
58.03
71.36
57.31
K0p
4.597
4.467
4.561
4.456