#parallelization paral_kgb 1 npband 5 npfft 2 npkpt 14 bandpp 2 prtden 0 prtwf 0 prteig 0 ecut 3. #SCF cycle parameters tolvrs 1.d-3 nstep 50 #K-points and sym occopt 3 kptopt 1 ngkpt 3 3 3 istwfk 14*1 nsym 1 #Molecular Dynamics parameters ionmov 12 ntime 100 dtion 100 mdtemp 3000 3000 tsmear 0.009500446 #Cell and atoms definition acell 3*12.81 rprim 1 0 0 0 1 0 0 0 1 natom 32 ntypat 1 typat 32*1 znucl 13.0 nband 80 xred 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.25000000E+00 0.25000000E+00 0.25000000E+00 0.00000000E+00 0.25000000E+00 0.25000000E+00 0.25000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.50000000E+00 0.00000000E+00 0.25000000E+00 0.75000000E+00 0.25000000E+00 0.00000000E+00 0.75000000E+00 0.25000000E+00 0.25000000E+00 0.50000000E+00 0.00000000E+00 0.50000000E+00 0.00000000E+00 0.00000000E+00 0.75000000E+00 0.25000000E+00 0.25000000E+00 0.50000000E+00 0.25000000E+00 0.25000000E+00 0.75000000E+00 0.00000000E+00 0.00000000E+00 0.50000000E+00 0.50000000E+00 0.00000000E+00 0.75000000E+00 0.75000000E+00 0.25000000E+00 0.50000000E+00 0.75000000E+00 0.25000000E+00 0.75000000E+00 0.50000000E+00 0.50000000E+00 0.00000000E+00 0.00000000E+00 0.50000000E+00 0.25000000E+00 0.25000000E+00 0.75000000E+00 0.00000000E+00 0.25000000E+00 0.75000000E+00 0.25000000E+00 0.00000000E+00 0.50000000E+00 0.00000000E+00 0.50000000E+00 0.50000000E+00 0.25000000E+00 0.75000000E+00 0.75000000E+00 0.00000000E+00 0.75000000E+00 0.75000000E+00 0.25000000E+00 0.50000000E+00 0.50000000E+00 0.50000000E+00 0.00000000E+00 0.50000000E+00 0.75000000E+00 0.25000000E+00 0.75000000E+00 0.50000000E+00 0.25000000E+00 0.75000000E+00 0.75000000E+00 0.00000000E+00 0.50000000E+00 0.50000000E+00 0.50000000E+00 0.50000000E+00 0.75000000E+00 0.75000000E+00 0.75000000E+00 0.50000000E+00 0.75000000E+00 0.75000000E+00 0.75000000E+00 0.50000000E+00 ## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% tmoldyn_03.out, tolnlines = 0, tolabs = 1.100e-03, tolrel = 3.000e-03 #%% psp_files = 13al.pspnc #%% [paral_info] #%% nprocs_to_test = 140 #%% [extra_info] #%% authors = #%% keywords = #%% description = #%%