mirror of https://github.com/abinit/abinit.git
331 lines
22 KiB
Plaintext
331 lines
22 KiB
Plaintext
#parallelization
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paral_kgb 1
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npband 10
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npfft 1
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np_spkpt 1
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use_gemm_nonlop 1
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useylm 1
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optforces 1
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prtden 0 prtwf 0 prteig 0
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ecut 6.
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# change the number of band to force occ1 occ2 to be printed in outvars
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bandpp1 50
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bandpp2 52
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nband1 500
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nband2 520
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#SCF cycle parameters
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tolvrs 1.d-3 nstep 1 nline 2
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# Added in v9.11:
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tolwfr_diago 1d-30
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# Default of tolwfr_diago is tolwfr (or, for LOBPCG only, 1d-20 if tolwfr is not defined)
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# To reproduce old behaviour : set stringent value of tolwfr_diago
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#K-points and sym
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occopt 3
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kptopt 0 nkpt 1
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nsym 1
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natom 256
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ntypat 1
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# Species
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# Al
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znucl
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13
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typat 256*1
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acell 1.28100000000000e+01 1.28100000000000e+01 1.28100000000000e+01
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rprim
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2.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 2.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 2.00000000000000e+00
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xred
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 1.25000000000000e-01 1.25000000000000e-01
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1.25000000000000e-01 0.00000000000000e+00 1.25000000000000e-01
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1.25000000000000e-01 1.25000000000000e-01 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 2.50000000000000e-01
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0.00000000000000e+00 1.25000000000000e-01 3.75000000000000e-01
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1.25000000000000e-01 0.00000000000000e+00 3.75000000000000e-01
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1.25000000000000e-01 1.25000000000000e-01 2.50000000000000e-01
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0.00000000000000e+00 2.50000000000000e-01 0.00000000000000e+00
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0.00000000000000e+00 3.75000000000000e-01 1.25000000000000e-01
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1.25000000000000e-01 2.50000000000000e-01 1.25000000000000e-01
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1.25000000000000e-01 3.75000000000000e-01 0.00000000000000e+00
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0.00000000000000e+00 2.50000000000000e-01 2.50000000000000e-01
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0.00000000000000e+00 3.75000000000000e-01 3.75000000000000e-01
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1.25000000000000e-01 2.50000000000000e-01 3.75000000000000e-01
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1.25000000000000e-01 3.75000000000000e-01 2.50000000000000e-01
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2.50000000000000e-01 0.00000000000000e+00 0.00000000000000e+00
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2.50000000000000e-01 1.25000000000000e-01 1.25000000000000e-01
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3.75000000000000e-01 0.00000000000000e+00 1.25000000000000e-01
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3.75000000000000e-01 1.25000000000000e-01 0.00000000000000e+00
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2.50000000000000e-01 0.00000000000000e+00 2.50000000000000e-01
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2.50000000000000e-01 1.25000000000000e-01 3.75000000000000e-01
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3.75000000000000e-01 0.00000000000000e+00 3.75000000000000e-01
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3.75000000000000e-01 1.25000000000000e-01 2.50000000000000e-01
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2.50000000000000e-01 2.50000000000000e-01 0.00000000000000e+00
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2.50000000000000e-01 3.75000000000000e-01 1.25000000000000e-01
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3.75000000000000e-01 2.50000000000000e-01 1.25000000000000e-01
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3.75000000000000e-01 3.75000000000000e-01 0.00000000000000e+00
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2.50000000000000e-01 2.50000000000000e-01 2.50000000000000e-01
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2.50000000000000e-01 3.75000000000000e-01 3.75000000000000e-01
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3.75000000000000e-01 2.50000000000000e-01 3.75000000000000e-01
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3.75000000000000e-01 3.75000000000000e-01 2.50000000000000e-01
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0.00000000000000e+00 0.00000000000000e+00 5.00000000000000e-01
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0.00000000000000e+00 1.25000000000000e-01 6.25000000000000e-01
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1.25000000000000e-01 0.00000000000000e+00 6.25000000000000e-01
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1.25000000000000e-01 1.25000000000000e-01 5.00000000000000e-01
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0.00000000000000e+00 0.00000000000000e+00 7.50000000000000e-01
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0.00000000000000e+00 1.25000000000000e-01 8.75000000000000e-01
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1.25000000000000e-01 0.00000000000000e+00 8.75000000000000e-01
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1.25000000000000e-01 1.25000000000000e-01 7.50000000000000e-01
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0.00000000000000e+00 2.50000000000000e-01 5.00000000000000e-01
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0.00000000000000e+00 3.75000000000000e-01 6.25000000000000e-01
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1.25000000000000e-01 2.50000000000000e-01 6.25000000000000e-01
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1.25000000000000e-01 3.75000000000000e-01 5.00000000000000e-01
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0.00000000000000e+00 2.50000000000000e-01 7.50000000000000e-01
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0.00000000000000e+00 3.75000000000000e-01 8.75000000000000e-01
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1.25000000000000e-01 2.50000000000000e-01 8.75000000000000e-01
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1.25000000000000e-01 3.75000000000000e-01 7.50000000000000e-01
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2.50000000000000e-01 0.00000000000000e+00 5.00000000000000e-01
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2.50000000000000e-01 1.25000000000000e-01 6.25000000000000e-01
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3.75000000000000e-01 0.00000000000000e+00 6.25000000000000e-01
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3.75000000000000e-01 1.25000000000000e-01 5.00000000000000e-01
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2.50000000000000e-01 0.00000000000000e+00 7.50000000000000e-01
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2.50000000000000e-01 1.25000000000000e-01 8.75000000000000e-01
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3.75000000000000e-01 0.00000000000000e+00 8.75000000000000e-01
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3.75000000000000e-01 1.25000000000000e-01 7.50000000000000e-01
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2.50000000000000e-01 2.50000000000000e-01 5.00000000000000e-01
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2.50000000000000e-01 3.75000000000000e-01 6.25000000000000e-01
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3.75000000000000e-01 2.50000000000000e-01 6.25000000000000e-01
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3.75000000000000e-01 3.75000000000000e-01 5.00000000000000e-01
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2.50000000000000e-01 2.50000000000000e-01 7.50000000000000e-01
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2.50000000000000e-01 3.75000000000000e-01 8.75000000000000e-01
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3.75000000000000e-01 2.50000000000000e-01 8.75000000000000e-01
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3.75000000000000e-01 3.75000000000000e-01 7.50000000000000e-01
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0.00000000000000e+00 5.00000000000000e-01 0.00000000000000e+00
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0.00000000000000e+00 6.25000000000000e-01 1.25000000000000e-01
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1.25000000000000e-01 5.00000000000000e-01 1.25000000000000e-01
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1.25000000000000e-01 6.25000000000000e-01 0.00000000000000e+00
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0.00000000000000e+00 5.00000000000000e-01 2.50000000000000e-01
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0.00000000000000e+00 6.25000000000000e-01 3.75000000000000e-01
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1.25000000000000e-01 5.00000000000000e-01 3.75000000000000e-01
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1.25000000000000e-01 6.25000000000000e-01 2.50000000000000e-01
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0.00000000000000e+00 7.50000000000000e-01 0.00000000000000e+00
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0.00000000000000e+00 8.75000000000000e-01 1.25000000000000e-01
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1.25000000000000e-01 7.50000000000000e-01 1.25000000000000e-01
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1.25000000000000e-01 8.75000000000000e-01 0.00000000000000e+00
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0.00000000000000e+00 7.50000000000000e-01 2.50000000000000e-01
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0.00000000000000e+00 8.75000000000000e-01 3.75000000000000e-01
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1.25000000000000e-01 7.50000000000000e-01 3.75000000000000e-01
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1.25000000000000e-01 8.75000000000000e-01 2.50000000000000e-01
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2.50000000000000e-01 5.00000000000000e-01 0.00000000000000e+00
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2.50000000000000e-01 6.25000000000000e-01 1.25000000000000e-01
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3.75000000000000e-01 5.00000000000000e-01 1.25000000000000e-01
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3.75000000000000e-01 6.25000000000000e-01 0.00000000000000e+00
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2.50000000000000e-01 5.00000000000000e-01 2.50000000000000e-01
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2.50000000000000e-01 6.25000000000000e-01 3.75000000000000e-01
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3.75000000000000e-01 5.00000000000000e-01 3.75000000000000e-01
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3.75000000000000e-01 6.25000000000000e-01 2.50000000000000e-01
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2.50000000000000e-01 7.50000000000000e-01 0.00000000000000e+00
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2.50000000000000e-01 8.75000000000000e-01 1.25000000000000e-01
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3.75000000000000e-01 7.50000000000000e-01 1.25000000000000e-01
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3.75000000000000e-01 8.75000000000000e-01 0.00000000000000e+00
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2.50000000000000e-01 7.50000000000000e-01 2.50000000000000e-01
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2.50000000000000e-01 8.75000000000000e-01 3.75000000000000e-01
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3.75000000000000e-01 7.50000000000000e-01 3.75000000000000e-01
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3.75000000000000e-01 8.75000000000000e-01 2.50000000000000e-01
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0.00000000000000e+00 5.00000000000000e-01 5.00000000000000e-01
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0.00000000000000e+00 6.25000000000000e-01 6.25000000000000e-01
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1.25000000000000e-01 5.00000000000000e-01 6.25000000000000e-01
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1.25000000000000e-01 6.25000000000000e-01 5.00000000000000e-01
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0.00000000000000e+00 5.00000000000000e-01 7.50000000000000e-01
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0.00000000000000e+00 6.25000000000000e-01 8.75000000000000e-01
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1.25000000000000e-01 5.00000000000000e-01 8.75000000000000e-01
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1.25000000000000e-01 6.25000000000000e-01 7.50000000000000e-01
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0.00000000000000e+00 7.50000000000000e-01 5.00000000000000e-01
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0.00000000000000e+00 8.75000000000000e-01 6.25000000000000e-01
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1.25000000000000e-01 7.50000000000000e-01 6.25000000000000e-01
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1.25000000000000e-01 8.75000000000000e-01 5.00000000000000e-01
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0.00000000000000e+00 7.50000000000000e-01 7.50000000000000e-01
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0.00000000000000e+00 8.75000000000000e-01 8.75000000000000e-01
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1.25000000000000e-01 7.50000000000000e-01 8.75000000000000e-01
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1.25000000000000e-01 8.75000000000000e-01 7.50000000000000e-01
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2.50000000000000e-01 5.00000000000000e-01 5.00000000000000e-01
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2.50000000000000e-01 6.25000000000000e-01 6.25000000000000e-01
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3.75000000000000e-01 5.00000000000000e-01 6.25000000000000e-01
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3.75000000000000e-01 6.25000000000000e-01 5.00000000000000e-01
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2.50000000000000e-01 5.00000000000000e-01 7.50000000000000e-01
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2.50000000000000e-01 6.25000000000000e-01 8.75000000000000e-01
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3.75000000000000e-01 5.00000000000000e-01 8.75000000000000e-01
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3.75000000000000e-01 6.25000000000000e-01 7.50000000000000e-01
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2.50000000000000e-01 7.50000000000000e-01 5.00000000000000e-01
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2.50000000000000e-01 8.75000000000000e-01 6.25000000000000e-01
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3.75000000000000e-01 7.50000000000000e-01 6.25000000000000e-01
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3.75000000000000e-01 8.75000000000000e-01 5.00000000000000e-01
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2.50000000000000e-01 7.50000000000000e-01 7.50000000000000e-01
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2.50000000000000e-01 8.75000000000000e-01 8.75000000000000e-01
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3.75000000000000e-01 7.50000000000000e-01 8.75000000000000e-01
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3.75000000000000e-01 8.75000000000000e-01 7.50000000000000e-01
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5.00000000000000e-01 0.00000000000000e+00 0.00000000000000e+00
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5.00000000000000e-01 1.25000000000000e-01 1.25000000000000e-01
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6.25000000000000e-01 0.00000000000000e+00 1.25000000000000e-01
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6.25000000000000e-01 1.25000000000000e-01 0.00000000000000e+00
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5.00000000000000e-01 0.00000000000000e+00 2.50000000000000e-01
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5.00000000000000e-01 1.25000000000000e-01 3.75000000000000e-01
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6.25000000000000e-01 0.00000000000000e+00 3.75000000000000e-01
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6.25000000000000e-01 1.25000000000000e-01 2.50000000000000e-01
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5.00000000000000e-01 2.50000000000000e-01 0.00000000000000e+00
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5.00000000000000e-01 3.75000000000000e-01 1.25000000000000e-01
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6.25000000000000e-01 2.50000000000000e-01 1.25000000000000e-01
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6.25000000000000e-01 3.75000000000000e-01 0.00000000000000e+00
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5.00000000000000e-01 2.50000000000000e-01 2.50000000000000e-01
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5.00000000000000e-01 3.75000000000000e-01 3.75000000000000e-01
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6.25000000000000e-01 2.50000000000000e-01 3.75000000000000e-01
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6.25000000000000e-01 3.75000000000000e-01 2.50000000000000e-01
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7.50000000000000e-01 0.00000000000000e+00 0.00000000000000e+00
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7.50000000000000e-01 1.25000000000000e-01 1.25000000000000e-01
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8.75000000000000e-01 0.00000000000000e+00 1.25000000000000e-01
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8.75000000000000e-01 1.25000000000000e-01 0.00000000000000e+00
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7.50000000000000e-01 0.00000000000000e+00 2.50000000000000e-01
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7.50000000000000e-01 1.25000000000000e-01 3.75000000000000e-01
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8.75000000000000e-01 0.00000000000000e+00 3.75000000000000e-01
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8.75000000000000e-01 1.25000000000000e-01 2.50000000000000e-01
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7.50000000000000e-01 2.50000000000000e-01 0.00000000000000e+00
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7.50000000000000e-01 3.75000000000000e-01 1.25000000000000e-01
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8.75000000000000e-01 2.50000000000000e-01 1.25000000000000e-01
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8.75000000000000e-01 3.75000000000000e-01 0.00000000000000e+00
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7.50000000000000e-01 2.50000000000000e-01 2.50000000000000e-01
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7.50000000000000e-01 3.75000000000000e-01 3.75000000000000e-01
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8.75000000000000e-01 2.50000000000000e-01 3.75000000000000e-01
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8.75000000000000e-01 3.75000000000000e-01 2.50000000000000e-01
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5.00000000000000e-01 0.00000000000000e+00 5.00000000000000e-01
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5.00000000000000e-01 1.25000000000000e-01 6.25000000000000e-01
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6.25000000000000e-01 0.00000000000000e+00 6.25000000000000e-01
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6.25000000000000e-01 1.25000000000000e-01 5.00000000000000e-01
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5.00000000000000e-01 0.00000000000000e+00 7.50000000000000e-01
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5.00000000000000e-01 1.25000000000000e-01 8.75000000000000e-01
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6.25000000000000e-01 0.00000000000000e+00 8.75000000000000e-01
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6.25000000000000e-01 1.25000000000000e-01 7.50000000000000e-01
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5.00000000000000e-01 2.50000000000000e-01 5.00000000000000e-01
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5.00000000000000e-01 3.75000000000000e-01 6.25000000000000e-01
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6.25000000000000e-01 2.50000000000000e-01 6.25000000000000e-01
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6.25000000000000e-01 3.75000000000000e-01 5.00000000000000e-01
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5.00000000000000e-01 2.50000000000000e-01 7.50000000000000e-01
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5.00000000000000e-01 3.75000000000000e-01 8.75000000000000e-01
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6.25000000000000e-01 2.50000000000000e-01 8.75000000000000e-01
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6.25000000000000e-01 3.75000000000000e-01 7.50000000000000e-01
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7.50000000000000e-01 0.00000000000000e+00 5.00000000000000e-01
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7.50000000000000e-01 1.25000000000000e-01 6.25000000000000e-01
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8.75000000000000e-01 0.00000000000000e+00 6.25000000000000e-01
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8.75000000000000e-01 1.25000000000000e-01 5.00000000000000e-01
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7.50000000000000e-01 0.00000000000000e+00 7.50000000000000e-01
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7.50000000000000e-01 1.25000000000000e-01 8.75000000000000e-01
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8.75000000000000e-01 0.00000000000000e+00 8.75000000000000e-01
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8.75000000000000e-01 1.25000000000000e-01 7.50000000000000e-01
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7.50000000000000e-01 2.50000000000000e-01 5.00000000000000e-01
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7.50000000000000e-01 3.75000000000000e-01 6.25000000000000e-01
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8.75000000000000e-01 2.50000000000000e-01 6.25000000000000e-01
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8.75000000000000e-01 3.75000000000000e-01 5.00000000000000e-01
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7.50000000000000e-01 2.50000000000000e-01 7.50000000000000e-01
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7.50000000000000e-01 3.75000000000000e-01 8.75000000000000e-01
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8.75000000000000e-01 2.50000000000000e-01 8.75000000000000e-01
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8.75000000000000e-01 3.75000000000000e-01 7.50000000000000e-01
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5.00000000000000e-01 5.00000000000000e-01 0.00000000000000e+00
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5.00000000000000e-01 6.25000000000000e-01 1.25000000000000e-01
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6.25000000000000e-01 5.00000000000000e-01 1.25000000000000e-01
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6.25000000000000e-01 6.25000000000000e-01 0.00000000000000e+00
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5.00000000000000e-01 5.00000000000000e-01 2.50000000000000e-01
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5.00000000000000e-01 6.25000000000000e-01 3.75000000000000e-01
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6.25000000000000e-01 5.00000000000000e-01 3.75000000000000e-01
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6.25000000000000e-01 6.25000000000000e-01 2.50000000000000e-01
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5.00000000000000e-01 7.50000000000000e-01 0.00000000000000e+00
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5.00000000000000e-01 8.75000000000000e-01 1.25000000000000e-01
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6.25000000000000e-01 7.50000000000000e-01 1.25000000000000e-01
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6.25000000000000e-01 8.75000000000000e-01 0.00000000000000e+00
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5.00000000000000e-01 7.50000000000000e-01 2.50000000000000e-01
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5.00000000000000e-01 8.75000000000000e-01 3.75000000000000e-01
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6.25000000000000e-01 7.50000000000000e-01 3.75000000000000e-01
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6.25000000000000e-01 8.75000000000000e-01 2.50000000000000e-01
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7.50000000000000e-01 5.00000000000000e-01 0.00000000000000e+00
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7.50000000000000e-01 6.25000000000000e-01 1.25000000000000e-01
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8.75000000000000e-01 5.00000000000000e-01 1.25000000000000e-01
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8.75000000000000e-01 6.25000000000000e-01 0.00000000000000e+00
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7.50000000000000e-01 5.00000000000000e-01 2.50000000000000e-01
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7.50000000000000e-01 6.25000000000000e-01 3.75000000000000e-01
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8.75000000000000e-01 5.00000000000000e-01 3.75000000000000e-01
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8.75000000000000e-01 6.25000000000000e-01 2.50000000000000e-01
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7.50000000000000e-01 7.50000000000000e-01 0.00000000000000e+00
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7.50000000000000e-01 8.75000000000000e-01 1.25000000000000e-01
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8.75000000000000e-01 7.50000000000000e-01 1.25000000000000e-01
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8.75000000000000e-01 8.75000000000000e-01 0.00000000000000e+00
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7.50000000000000e-01 7.50000000000000e-01 2.50000000000000e-01
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7.50000000000000e-01 8.75000000000000e-01 3.75000000000000e-01
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8.75000000000000e-01 7.50000000000000e-01 3.75000000000000e-01
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8.75000000000000e-01 8.75000000000000e-01 2.50000000000000e-01
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5.00000000000000e-01 5.00000000000000e-01 5.00000000000000e-01
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5.00000000000000e-01 6.25000000000000e-01 6.25000000000000e-01
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6.25000000000000e-01 5.00000000000000e-01 6.25000000000000e-01
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6.25000000000000e-01 6.25000000000000e-01 5.00000000000000e-01
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5.00000000000000e-01 5.00000000000000e-01 7.50000000000000e-01
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5.00000000000000e-01 6.25000000000000e-01 8.75000000000000e-01
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6.25000000000000e-01 5.00000000000000e-01 8.75000000000000e-01
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6.25000000000000e-01 6.25000000000000e-01 7.50000000000000e-01
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5.00000000000000e-01 7.50000000000000e-01 5.00000000000000e-01
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5.00000000000000e-01 8.75000000000000e-01 6.25000000000000e-01
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6.25000000000000e-01 7.50000000000000e-01 6.25000000000000e-01
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6.25000000000000e-01 8.75000000000000e-01 5.00000000000000e-01
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5.00000000000000e-01 7.50000000000000e-01 7.50000000000000e-01
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5.00000000000000e-01 8.75000000000000e-01 8.75000000000000e-01
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6.25000000000000e-01 7.50000000000000e-01 8.75000000000000e-01
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|
6.25000000000000e-01 8.75000000000000e-01 7.50000000000000e-01
|
|
7.50000000000000e-01 5.00000000000000e-01 5.00000000000000e-01
|
|
7.50000000000000e-01 6.25000000000000e-01 6.25000000000000e-01
|
|
8.75000000000000e-01 5.00000000000000e-01 6.25000000000000e-01
|
|
8.75000000000000e-01 6.25000000000000e-01 5.00000000000000e-01
|
|
7.50000000000000e-01 5.00000000000000e-01 7.50000000000000e-01
|
|
7.50000000000000e-01 6.25000000000000e-01 8.75000000000000e-01
|
|
8.75000000000000e-01 5.00000000000000e-01 8.75000000000000e-01
|
|
8.75000000000000e-01 6.25000000000000e-01 7.50000000000000e-01
|
|
7.50000000000000e-01 7.50000000000000e-01 5.00000000000000e-01
|
|
7.50000000000000e-01 8.75000000000000e-01 6.25000000000000e-01
|
|
8.75000000000000e-01 7.50000000000000e-01 6.25000000000000e-01
|
|
8.75000000000000e-01 8.75000000000000e-01 5.00000000000000e-01
|
|
7.50000000000000e-01 7.50000000000000e-01 7.50000000000000e-01
|
|
7.50000000000000e-01 8.75000000000000e-01 8.75000000000000e-01
|
|
8.75000000000000e-01 7.50000000000000e-01 8.75000000000000e-01
|
|
8.75000000000000e-01 8.75000000000000e-01 7.50000000000000e-01
|
|
|
|
ndtset 2
|
|
jdtset 1 2
|
|
slk_rankpp1 900
|
|
slk_rankpp2 450
|
|
prtvol 4
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "PseudosTM_pwteter/13al.pspnc"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% [NCPU_10]
|
|
#%% files_to_test =
|
|
#%% t31_MPI10.abo, tolnlines = 0, tolabs = 0.000e-06, tolrel = 0.00, fld_options = -medium
|
|
#%% [paral_info]
|
|
#%% nprocs_to_test = 10
|
|
#%% max_nprocs = 10
|
|
#%% [extra_info]
|
|
#%% authors = J. Bieder
|
|
#%% keywords =
|
|
#%% description = Test for input variable slk_rankpp
|
|
#%%<END TEST_INFO>
|