# Silicon diatomic molecule for test calculations # Exp bond=4.244 bohr; freq=511 cm^-1 (?) = 15.3e12 Hz. # Binggeli reports that large box (18 on side) needed to get physical answers. # Here, test Verlet MD, then quenched MD # Note that dtion can be much larger for quenched MD ndtset 2 ionmov1 6 dtion1 50 ionmov2 7 dtion2 300 acell 12 8 8 amu 28 diemac 1.0d0 #diemix 0.333333333333d0 diemix 0.4d0 dtion 300. ecut 5.0 enunit 2 intxc 1 kptopt 0 kpt 3*0 natom 2 nband 5 3 nkpt 1 nline 3 nsppol 2 nstep 20 nsym 1 ntime 10 ntypat 1 occ 8*1 occopt 2 rprim 1 0 0 0 1 0 0 0 1 toldff 1.0d-5 typat 2*1 wtk 1 xcart -2.122 0 0 2.122 0 0 znucl 14.0 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t49.abo, tolnlines = 0, tolabs = 1.839e-11, tolrel = 7.000e-05 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% keywords = #%% authors = Unknown #%% description = #%% Si2 molecule, static, spin-polarized. #%% Same system as test 17 of fast, except lower ecut. #%% Test ionmov=6 (Verlet) as well as ionmov=7. #%% Cannot be executed in parallel: #%% --- !ERROR #%% message: | #%% the number of bands in the spin up case must be equal to #%% the number of bands in the spin down case. #%% This is not the case for the k point number : 1 The number of bands spin up and down are : 5 3 #%% Action : change nband, or use the sequential version of ABINIT. #%% src_file: chkinp.F90 #%% src_line: 1181 #%%