mirror of https://github.com/abinit/abinit.git
96 lines
2.0 KiB
Plaintext
96 lines
2.0 KiB
Plaintext
# A crystal of Al with 4 atoms per unitary cell
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# First a Ground state calculation, the isothermal
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# MD code is tested under several conditions for
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# optcell
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ndtset 6
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nband 9
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# 1. Ground State
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ionmov1 0
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# 2. Full cell deformation (optcell=2)
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optcell2 2
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qmass2 3*10
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# 3. Homogeneus deformation (optcell=1)
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optcell3 1
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qmass3 3*10
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# 4. No cell deformation (optcell=0)
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optcell4 0
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qmass4 1 1 1
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# 5. Full cell deformation (optcell=2)
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optcell5 2
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qmass5 3*10
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bmass5 20
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# 6. Homgeneus deformation (optcell=1)
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optcell6 1
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qmass6 3*10
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bmass6 20
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# FOR ALL DATASETS
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ionmov 13
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getwfk -1
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toldfe 1e-10
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acell 3*7.0
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tsmear1 0.002
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occopt 3
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ecut 10
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enunit 2
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intxc 1
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nline 5
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nstep 13
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nsym 0
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rprim 1.01 0.00 0.00
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0.00 1.00 0.02
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0.03 0.00 1.00
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chkprim 0
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natom 4
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typat 4*1
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xred 3*0.00
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0.000 0.490 0.496
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0.502 0.000 0.501
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0.504 0.510 0.000
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znucl 13.0
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kptopt 0
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nkpt 1
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#ngkpt 2 2 2 #convergence better than 0.002 Hartree
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strtarget 6*0.0
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mdtemp 500 500
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ecutsm 0.5
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dilatmx 1.5
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chkdilatmx 0
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dtion 0.05
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ntime 9
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nnos 3
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pp_dirpath "$ABI_PSPDIR"
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pseudos "13al.981214.fhi"
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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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#%% t01.abo, tolnlines = 2, tolabs = 2.100e-10, tolrel = 3.000e-10
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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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#%% This is a test, in the norm conserving case, of the Molecular Dynamics flag
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#%% ionmov==13. With the values of optcell=0, 1, 2 (isothermal (0) , isothermal/isenthalpic
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#%% with homogeneous cell deformations (1) or full cell deformations (2).)
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#%% This is the reversible integrator of Martyna, Tuckerman, Tobias and Klein.
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#%% (Mol. Phys., 1996, p 1117).
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#%% XG20090912 : Why is the result of dataset 1 and dataset 4 equivalent, while
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#%% the bmass varies by a factor of 2 ?
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#%% topics = MolecularDynamics
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#%%<END TEST_INFO>
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