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