# input for ujdet, cut it using 'sed -n "/MARK/,/MARK/p" abi.out > ujdet.in '------- ndtset 4 nat 2 nspden 2 macro_uj 1 pawrad 2.11531574E+00 ph0phiint 8.68772655E-01 pawprtvol 0 vsh1 3.6749325398E-03 3.6749325398E-03 0.0000000000E+00 0.0000000000E+00 vsh2 3.6749325398E-03 3.6749325398E-03 0.0000000000E+00 0.0000000000E+00 vsh3 -3.6749325398E-03 -3.6749325398E-03 -0.0000000000E+00 -0.0000000000E+00 vsh4 -3.6749325398E-03 -3.6749325398E-03 -0.0000000000E+00 -0.0000000000E+00 occ1 4.2987910665E+00 1.7583919826E+00 4.3105733757E+00 1.8111689962E+00 occ2 4.3071021199E+00 1.7756215188E+00 4.3022496797E+00 1.7935831525E+00 occ3 4.3234112772E+00 1.8333344036E+00 4.2957721122E+00 1.7449851039E+00 occ4 4.3074343044E+00 1.7982435946E+00 4.3122107740E+00 1.7803773646E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 rprimd 5.4200000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.4200000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.4200000000E+00 wfchr 4.3718854923E+00 3.0000000000E+00 2.0000000000E+00 1.4456967778E+00 -7.3619476684E-01 1.1428505601E-01 # further possible options: scdim 6 6 6 # mdist 10.0 # pawujga 2 # pawujopt 2 # pawujrad 2.5 # ------- end input for ujdet: end-MARK -------- #%% #%% [setup] #%% executable = ujdet ##%% exclude_builders = .*_intel_19.1_bdir.* #%% test_chain = tudet_1.in, tudet_2.in, tudet_3.in #%% [files] #%% files_to_test = #%% tudet_3.out, tolnlines= 0, tolabs= 0.000e+00, tolrel= 0.000e+00, fld_options = -medium #%% [shell] #%% pre_commands = iw_cp tudet_3.in ujdet.in #%% post_commands = ww_mv ujdet.out tudet_3.out #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = D.J. Adams #%% keywords = PAW, DFTU #%% description = #%% input for ujdet, cut it using 'sed -n "/MARK/,/MARK/p" abi.out > ujdet.in '------- #%%