# Silicon diatomic molecule # Test of RF in the spin-polarised case # Exp bond=4.244 bohr; freq=511 cm^-1 (?) # Binggeli reports that large box (18 on side) needed to get physical answers. ndtset 4 #GS calculations xcart1 -2.122 0 0 2.122 0 0 xcart2 -2.121 0 0 2.122 0 0 getwfk2 1 xcart3 -2.123 0 0 2.122 0 0 getwfk3 1 chksymtnons 0 #RF data xcart4 -2.122 0 0 2.122 0 0 getwfk4 1 rfdir4 1 0 0 rfphon4 1 nqpt4 1 qpt4 3*0.0d0 tolvrs4 1.0d-6 #Common data acell 10 6 6 diemac 1.0d0 diemix 1/3 ecut 7.0 ixc 1 kptopt 0 kpt 3*0 natom 2 nband 5 5 occ 8*1 2*0 nkpt 1 nsppol 2 nstep 25 ntypat 1 occopt 2 tolvrs 1.0d-15 typat 2*1 wtk 1 znucl 14.0 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t10.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% keywords = NC, DFPT #%% description = #%% Si2 diatomic molecule. Spin-polarized (ferromagnetic). #%% Test phonon RF for spin-polarized case. #%% ixc=1 (Teter LSDA) #%% From dataset 2 and 3, one gets the derivatives #%% with respect to the atomic displacement along x. #%% The simple finite-difference formula gives the #%% 2DTE 10.88934274 Ha, while the direct computation, #%% in dataset 4 gives 10.88933963 Ha . #%% #%% Cannot be executed in parallel #%% #%% chkinp: Checking input parameters for consistency, jdtset= 3. #%% #%% --- !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 #%% ... #%%