Dear all

I want to get the structures under different pressures along the z axis.Can i use the in.file to get it?

#Structural optimization run

ndtset 5

strtarget1 0.00000d0 0.00000d0 -0.00001d0

0.00000d0 0.00000d0 0.00000d0

strtarget2 0.00000d0 0.00000d0 -0.00002d0

0.00000d0 0.00000d0 0.00000d0

strtarget3 0.00000d0 0.00000d0 -0.00003d0

0.00000d0 0.00000d0 0.00000d0

strtarget4 0.00000d0 0.00000d0 -0.00004d0

0.00000d0 0.00000d0 0.00000d0

strtarget5 0.00000d0 0.00000d0 -0.00005d0

0.00000d0 0.00000d0 0.00000d0

chkdilatmx 0

dilatmx 1.5 # Maximum scaling allowed for lattice parameters

getxred -1 # Start with relaxed coordinates from dataset 1

getwfk -1 # Start with wave functions from dataset 1

ionmov 2 # Use BFGS algorithm

ntime 120 # Maximum number of optimization steps

optcell 2 # Fully optimize unit cell geometry, keeping symmetry

tolmxf 1.0e-6 # Convergence limit for forces as above

strfact 100 # Test convergence of stresses (Hartree/bohr^3) by

# multiplying by this factor and applying force

# convergence test

#Common input data

strtarget 0.0000d0 0.0000d0 0.0003d0

0.0000d0 0.0000d0 0.0000d0

#Starting approximation for the unit cell

acell 7.6897611419E+00 7.6897611419E+00 7.9699927278E+00 #this is a guess, with the c/a

#ratio based on ideal tetrahedral

#bond angles

rprim 1.0000000000 0.0000000000 0.0000000000

0.0000000000 1.0000000000 0.0000000000

0.0000000000 0.0000000000 1.0000000000

#Definition of the atom types and atoms

npsp 4

znucl 82 8 40 22

ntypat 3

ntypalch 1

mixalch 0.52 0.48

natom 5

typat 1 2 2 2 3

#Starting approximation for atomic positions in REDUCED coordinates

#based on ideal tetrahedral bond angles

xred 0.0000000000E+00 0.0000000000E+00 -8.8515205616E-02

5.0000000000E-01 0.0000000000E+00 5.3440017247E-01

0.0000000000E+00 5.0000000000E-01 5.3440017247E-01

5.0000000000E-01 5.0000000000E-01 1.2291109060E-02

5.0000000000E-01 5.0000000000E-01 4.6742375162E-01

#Gives the number of bands, explicitely (do not take the default)

# For an insulator (if described correctly as an

# insulator by DFT), conduction bands should not

# be included in response-function calculations

#Definition of the plane wave basis set

ecut 25 # Maximum kinetic energy cutoff (Hartree)

ecutsm 0.5 # Smoothing energy needed for lattice paramete

# optimization. This will be retained for

# consistency throughout.

pawecutdg 30

#Definition of the k-point grid

ngkpt 6 6 6 # 4x4x4 Monkhorst-Pack grid

nshiftk 1 # Use one copy of grid only (default)

shiftk 0.0 0.0 0.0 # This choice of origin for the k point grid

# preserves the hexagonal symmetry of the grid,

# which would be broken by the default choice.

#Definition of the self-consistency procedure

diemac 4.0 # Model dielectric preconditioner

nstep 300 # Maxiumum number of SCF iterations

tolvrs 1.0d-18 # Strict tolerance on (squared) residual of the

# SCF potential needed for accurate forces and

# stresses in the structural optimization, and

# accurate wave functions in the RF calculations

# enforce calculation of forces at each SCF step

optforces 1

Looking forward to your reply.

jlwindy