# Gold with one vacancy (107 atoms of gold). #Irrealist. Just to reduce the computation time nstep 20 ecut 5 #In order to perform some benchmark timopt -3 #For the parallelization paral_kgb 1 prteig 0 # Remove this line, if you are following the tutorial. npfft 8 npband 4 bandpp 2 #Common and usual input variables nband 648 acell 3*23.01 occopt 3 tsmear 0.002 nkpt 1 istwfk 1 rprim 1. 0. 0. 0. 1. 0. 0. 0. 1. toldfe 1.e-7 znucl 79.0 natom 107 ntypat 1 typat 107*1 xred 0.0000000000E+00 1.6326095981E-01 1.6326095981E-01 1.6326095981E-01 0.0000000000E+00 1.6326095981E-01 1.6326095981E-01 1.6326095981E-01 0.0000000000E+00 0.0000000000E+00 1.6641506689E-01 5.0000000000E-01 1.6641506689E-01 0.0000000000E+00 5.0000000000E-01 1.6596912386E-01 1.6596912386E-01 3.3213568011E-01 0.0000000000E+00 0.0000000000E+00 3.3251308046E-01 0.0000000000E+00 1.6326095981E-01 8.3673904019E-01 1.6326095981E-01 0.0000000000E+00 8.3673904019E-01 1.6596912386E-01 1.6596912386E-01 6.6786431989E-01 0.0000000000E+00 0.0000000000E+00 6.6748691954E-01 0.0000000000E+00 5.0000000000E-01 1.6641506689E-01 1.6596912386E-01 3.3213568011E-01 1.6596912386E-01 1.6641506689E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 3.3251308046E-01 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 1.6649623194E-01 3.3291657817E-01 5.0000000000E-01 1.6649623194E-01 5.0000000000E-01 3.3291657817E-01 0.0000000000E+00 3.3314040855E-01 3.3314040855E-01 0.0000000000E+00 5.0000000000E-01 8.3358493311E-01 1.6596912386E-01 3.3213568011E-01 8.3403087614E-01 1.6649623194E-01 5.0000000000E-01 6.6708342183E-01 0.0000000000E+00 3.3314040855E-01 6.6685959145E-01 0.0000000000E+00 8.3673904019E-01 1.6326095981E-01 1.6596912386E-01 6.6786431989E-01 1.6596912386E-01 1.6326095981E-01 8.3673904019E-01 0.0000000000E+00 0.0000000000E+00 6.6748691954E-01 0.0000000000E+00 0.0000000000E+00 8.3358493311E-01 5.0000000000E-01 1.6649623194E-01 6.6708342183E-01 5.0000000000E-01 1.6596912386E-01 8.3403087614E-01 3.3213568011E-01 0.0000000000E+00 6.6685959145E-01 3.3314040855E-01 0.0000000000E+00 8.3673904019E-01 8.3673904019E-01 1.6596912386E-01 6.6786431989E-01 8.3403087614E-01 1.6596912386E-01 8.3403087614E-01 6.6786431989E-01 0.0000000000E+00 6.6685959145E-01 6.6685959145E-01 3.3213568011E-01 1.6596912386E-01 1.6596912386E-01 5.0000000000E-01 0.0000000000E+00 1.6641506689E-01 5.0000000000E-01 1.6641506689E-01 0.0000000000E+00 3.3251308046E-01 0.0000000000E+00 0.0000000000E+00 3.3291657817E-01 1.6649623194E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 1.6649623194E-01 3.3291657817E-01 3.3314040855E-01 0.0000000000E+00 3.3314040855E-01 3.3213568011E-01 1.6596912386E-01 8.3403087614E-01 5.0000000000E-01 0.0000000000E+00 8.3358493311E-01 5.0000000000E-01 1.6649623194E-01 6.6708342183E-01 3.3314040855E-01 0.0000000000E+00 6.6685959145E-01 3.3291657817E-01 5.0000000000E-01 1.6649623194E-01 5.0000000000E-01 3.3291657817E-01 1.6649623194E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 3.3314040855E-01 3.3314040855E-01 0.0000000000E+00 3.3316116420E-01 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 3.3316116420E-01 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 3.3316116420E-01 3.3302887829E-01 3.3302887829E-01 3.3302887829E-01 3.3291657817E-01 5.0000000000E-01 8.3350376806E-01 5.0000000000E-01 3.3291657817E-01 8.3350376806E-01 5.0000000000E-01 5.0000000000E-01 6.6683883580E-01 3.3302887829E-01 3.3302887829E-01 6.6697112171E-01 3.3213568011E-01 8.3403087614E-01 1.6596912386E-01 5.0000000000E-01 6.6708342183E-01 1.6649623194E-01 5.0000000000E-01 8.3358493311E-01 0.0000000000E+00 3.3314040855E-01 6.6685959145E-01 0.0000000000E+00 3.3291657817E-01 8.3350376806E-01 5.0000000000E-01 5.0000000000E-01 6.6683883580E-01 5.0000000000E-01 5.0000000000E-01 8.3350376806E-01 3.3291657817E-01 3.3302887829E-01 6.6697112171E-01 3.3302887829E-01 3.3213568011E-01 8.3403087614E-01 8.3403087614E-01 5.0000000000E-01 6.6708342183E-01 8.3350376806E-01 5.0000000000E-01 8.3350376806E-01 6.6708342183E-01 3.3302887829E-01 6.6697112171E-01 6.6697112171E-01 6.6786431989E-01 1.6596912386E-01 1.6596912386E-01 8.3673904019E-01 0.0000000000E+00 1.6326095981E-01 8.3673904019E-01 1.6326095981E-01 0.0000000000E+00 6.6748691954E-01 0.0000000000E+00 0.0000000000E+00 6.6708342183E-01 1.6649623194E-01 5.0000000000E-01 8.3358493311E-01 0.0000000000E+00 5.0000000000E-01 8.3403087614E-01 1.6596912386E-01 3.3213568011E-01 6.6685959145E-01 0.0000000000E+00 3.3314040855E-01 6.6786431989E-01 1.6596912386E-01 8.3403087614E-01 8.3673904019E-01 0.0000000000E+00 8.3673904019E-01 8.3403087614E-01 1.6596912386E-01 6.6786431989E-01 6.6685959145E-01 0.0000000000E+00 6.6685959145E-01 6.6708342183E-01 5.0000000000E-01 1.6649623194E-01 8.3403087614E-01 3.3213568011E-01 1.6596912386E-01 8.3358493311E-01 5.0000000000E-01 0.0000000000E+00 6.6685959145E-01 3.3314040855E-01 0.0000000000E+00 6.6683883580E-01 5.0000000000E-01 5.0000000000E-01 8.3350376806E-01 3.3291657817E-01 5.0000000000E-01 8.3350376806E-01 5.0000000000E-01 3.3291657817E-01 6.6697112171E-01 3.3302887829E-01 3.3302887829E-01 6.6708342183E-01 5.0000000000E-01 8.3350376806E-01 8.3403087614E-01 3.3213568011E-01 8.3403087614E-01 8.3350376806E-01 5.0000000000E-01 6.6708342183E-01 6.6697112171E-01 3.3302887829E-01 6.6697112171E-01 6.6786431989E-01 8.3403087614E-01 1.6596912386E-01 8.3403087614E-01 6.6786431989E-01 1.6596912386E-01 8.3673904019E-01 8.3673904019E-01 0.0000000000E+00 6.6685959145E-01 6.6685959145E-01 0.0000000000E+00 6.6708342183E-01 8.3350376806E-01 5.0000000000E-01 8.3350376806E-01 6.6708342183E-01 5.0000000000E-01 8.3403087614E-01 8.3403087614E-01 3.3213568011E-01 6.6697112171E-01 6.6697112171E-01 3.3302887829E-01 6.6786431989E-01 8.3403087614E-01 8.3403087614E-01 8.3403087614E-01 6.6786431989E-01 8.3403087614E-01 8.3403087614E-01 8.3403087614E-01 6.6786431989E-01 6.6697112171E-01 6.6697112171E-01 6.6697112171E-01 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/79au.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% [NCPU_32] #%% files_to_test = #%% tgspw_03_MPI32.out, tolnlines = 150, tolabs = 1.1e-3, tolrel = 1.0e-2 #%% [paral_info] #%% max_nprocs = 32 #%% nprocs_to_test = 32 #%% [extra_info] #%% authors = F. Bottin #%% keywords = #%% description = #%%