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