# Test Geometry Optimization using 7 different methods: # ionmov 1 Molecular dynamics with viscous damping # ionmov 2 Broyden-Fletcher-Goldfarb-Shanno minimization (BFGS) # ionmov 3 Broyden-Fletcher-Goldfarb-Shanno minimization (BFGS) (forces+energy) # ionmov 4 Conjugate gradient algorithm # ionmov 5 Simple relaxation of ionic positions # ionmov 7 Quenched Molecular dynamics using the Verlet algorithm # ionmov 20 Ionic positions relaxation using DIIS ndtset 7 # Structure optimization #----------------------- ntime 12 # Number of TIME steps (Few steps for time reasons) tolmxf 1.0d-3 # TOLerance on the MaXimal Force goprecon 1 goprecprm 1 2 3 # DATASET No 1: # Ground state ionmov1 0 ntime1 5 # DATASET No 2: # Molecular dynamics with viscous damping ionmov2 1 getden2 1 getwfk2 1 # DATASET No 3: # Broyden-Fletcher-Goldfarb-Shanno minimization (BFGS) ionmov3 2 getden3 1 getwfk3 1 # DATASET No 4: # Broyden-Fletcher-Goldfarb-Shanno minimization (BFGS) (forces+energy) ionmov4 3 getden4 1 getwfk4 1 # DATASET No 5: # Conjugate gradient algorithm ionmov5 4 iscf5 2 getden5 1 getwfk5 1 # DATASET No 6: # Conjugate gradient algorithm ionmov6 5 getden6 1 getwfk6 1 # DATASET No 7: # Quenched Molecular dynamics using the Verlet algorithm ionmov7 7 getden7 1 getwfk7 1 # DATASET No 8: # Ionic positions relaxation using DIIS ionmov8 20 getden8 1 getwfk8 1 # Atomic structure #----------------- xcart -0.7 0.0 0.0 0.7 0.0 0.0 ntypat 1 znucl 1 natom 2 typat 1 1 acell 3*12 # Need convergence study ecut 16 # K-points nkpt 1 # SCF nstep 30 # Number of self-consistent field STEPS toldff 1.0d-4 # TOLerance on the DiFference of Forces # Ground-state calculation variables: diemac 2.0 # model DIElectric MACroscopic constant ## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t02.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -medium #%% psp_files = 01h.pspgth #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% Test of geometry optimization using using ionmov=1,4,5 and 7 #%% Hydrogen molecule inside a box of 12 Bohr #%% This test was created to test ionmov=5 #%% topics = GeoOpt #%%