Structural optimization

structure determination,...

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Structural optimization

Postby jlwindy » Fri Apr 12, 2019 1:33 pm

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.
Posts: 26
Joined: Tue Jan 08, 2019 5:11 pm

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