mirror of https://github.com/abinit/abinit.git
173 lines
10 KiB
Plaintext
173 lines
10 KiB
Plaintext
#############################################
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# Gold with one vacancy (107 atoms of gold) #
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#############################################
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# Definition of the unit cell
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# ===========================
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natom 107
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ntypat 1
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# Species
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# Au
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znucl
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79
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typat 107*1
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acell 2.30100000000000e+01 2.30100000000000e+01 2.30100000000000e+01
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xred
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0.00000000000000e+00 1.63260959810000e-01 1.63260959810000e-01
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1.63260959810000e-01 0.00000000000000e+00 1.63260959810000e-01
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1.63260959810000e-01 1.63260959810000e-01 0.00000000000000e+00
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0.00000000000000e+00 1.66415066890000e-01 5.00000000000000e-01
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1.66415066890000e-01 0.00000000000000e+00 5.00000000000000e-01
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1.65969123860000e-01 1.65969123860000e-01 3.32135680110000e-01
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0.00000000000000e+00 0.00000000000000e+00 3.32513080460000e-01
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0.00000000000000e+00 1.63260959810000e-01 8.36739040190000e-01
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1.63260959810000e-01 0.00000000000000e+00 8.36739040190000e-01
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1.65969123860000e-01 1.65969123860000e-01 6.67864319890000e-01
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0.00000000000000e+00 0.00000000000000e+00 6.67486919540000e-01
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0.00000000000000e+00 5.00000000000000e-01 1.66415066890000e-01
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1.65969123860000e-01 3.32135680110000e-01 1.65969123860000e-01
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1.66415066890000e-01 5.00000000000000e-01 0.00000000000000e+00
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0.00000000000000e+00 3.32513080460000e-01 0.00000000000000e+00
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0.00000000000000e+00 5.00000000000000e-01 5.00000000000000e-01
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1.66496231940000e-01 3.32916578170000e-01 5.00000000000000e-01
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1.66496231940000e-01 5.00000000000000e-01 3.32916578170000e-01
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0.00000000000000e+00 3.33140408550000e-01 3.33140408550000e-01
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0.00000000000000e+00 5.00000000000000e-01 8.33584933110000e-01
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1.65969123860000e-01 3.32135680110000e-01 8.34030876140000e-01
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1.66496231940000e-01 5.00000000000000e-01 6.67083421830000e-01
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0.00000000000000e+00 3.33140408550000e-01 6.66859591450000e-01
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0.00000000000000e+00 8.36739040190000e-01 1.63260959810000e-01
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1.65969123860000e-01 6.67864319890000e-01 1.65969123860000e-01
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1.63260959810000e-01 8.36739040190000e-01 0.00000000000000e+00
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0.00000000000000e+00 6.67486919540000e-01 0.00000000000000e+00
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0.00000000000000e+00 8.33584933110000e-01 5.00000000000000e-01
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1.66496231940000e-01 6.67083421830000e-01 5.00000000000000e-01
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1.65969123860000e-01 8.34030876140000e-01 3.32135680110000e-01
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0.00000000000000e+00 6.66859591450000e-01 3.33140408550000e-01
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0.00000000000000e+00 8.36739040190000e-01 8.36739040190000e-01
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1.65969123860000e-01 6.67864319890000e-01 8.34030876140000e-01
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1.65969123860000e-01 8.34030876140000e-01 6.67864319890000e-01
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0.00000000000000e+00 6.66859591450000e-01 6.66859591450000e-01
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3.32135680110000e-01 1.65969123860000e-01 1.65969123860000e-01
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5.00000000000000e-01 0.00000000000000e+00 1.66415066890000e-01
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5.00000000000000e-01 1.66415066890000e-01 0.00000000000000e+00
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3.32513080460000e-01 0.00000000000000e+00 0.00000000000000e+00
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3.32916578170000e-01 1.66496231940000e-01 5.00000000000000e-01
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5.00000000000000e-01 0.00000000000000e+00 5.00000000000000e-01
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5.00000000000000e-01 1.66496231940000e-01 3.32916578170000e-01
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3.33140408550000e-01 0.00000000000000e+00 3.33140408550000e-01
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3.32135680110000e-01 1.65969123860000e-01 8.34030876140000e-01
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5.00000000000000e-01 0.00000000000000e+00 8.33584933110000e-01
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5.00000000000000e-01 1.66496231940000e-01 6.67083421830000e-01
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3.33140408550000e-01 0.00000000000000e+00 6.66859591450000e-01
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3.32916578170000e-01 5.00000000000000e-01 1.66496231940000e-01
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5.00000000000000e-01 3.32916578170000e-01 1.66496231940000e-01
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5.00000000000000e-01 5.00000000000000e-01 0.00000000000000e+00
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3.33140408550000e-01 3.33140408550000e-01 0.00000000000000e+00
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3.33161164200000e-01 5.00000000000000e-01 5.00000000000000e-01
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5.00000000000000e-01 3.33161164200000e-01 5.00000000000000e-01
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5.00000000000000e-01 5.00000000000000e-01 3.33161164200000e-01
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3.33028878290000e-01 3.33028878290000e-01 3.33028878290000e-01
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3.32916578170000e-01 5.00000000000000e-01 8.33503768060000e-01
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5.00000000000000e-01 3.32916578170000e-01 8.33503768060000e-01
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5.00000000000000e-01 5.00000000000000e-01 6.66838835800000e-01
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3.33028878290000e-01 3.33028878290000e-01 6.66971121710000e-01
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3.32135680110000e-01 8.34030876140000e-01 1.65969123860000e-01
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5.00000000000000e-01 6.67083421830000e-01 1.66496231940000e-01
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5.00000000000000e-01 8.33584933110000e-01 0.00000000000000e+00
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3.33140408550000e-01 6.66859591450000e-01 0.00000000000000e+00
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3.32916578170000e-01 8.33503768060000e-01 5.00000000000000e-01
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5.00000000000000e-01 6.66838835800000e-01 5.00000000000000e-01
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5.00000000000000e-01 8.33503768060000e-01 3.32916578170000e-01
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3.33028878290000e-01 6.66971121710000e-01 3.33028878290000e-01
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3.32135680110000e-01 8.34030876140000e-01 8.34030876140000e-01
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5.00000000000000e-01 6.67083421830000e-01 8.33503768060000e-01
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5.00000000000000e-01 8.33503768060000e-01 6.67083421830000e-01
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3.33028878290000e-01 6.66971121710000e-01 6.66971121710000e-01
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6.67864319890000e-01 1.65969123860000e-01 1.65969123860000e-01
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8.36739040190000e-01 0.00000000000000e+00 1.63260959810000e-01
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8.36739040190000e-01 1.63260959810000e-01 0.00000000000000e+00
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6.67486919540000e-01 0.00000000000000e+00 0.00000000000000e+00
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6.67083421830000e-01 1.66496231940000e-01 5.00000000000000e-01
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8.33584933110000e-01 0.00000000000000e+00 5.00000000000000e-01
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8.34030876140000e-01 1.65969123860000e-01 3.32135680110000e-01
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6.66859591450000e-01 0.00000000000000e+00 3.33140408550000e-01
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6.67864319890000e-01 1.65969123860000e-01 8.34030876140000e-01
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8.36739040190000e-01 0.00000000000000e+00 8.36739040190000e-01
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8.34030876140000e-01 1.65969123860000e-01 6.67864319890000e-01
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6.66859591450000e-01 0.00000000000000e+00 6.66859591450000e-01
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6.67083421830000e-01 5.00000000000000e-01 1.66496231940000e-01
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8.34030876140000e-01 3.32135680110000e-01 1.65969123860000e-01
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8.33584933110000e-01 5.00000000000000e-01 0.00000000000000e+00
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6.66859591450000e-01 3.33140408550000e-01 0.00000000000000e+00
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6.66838835800000e-01 5.00000000000000e-01 5.00000000000000e-01
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8.33503768060000e-01 3.32916578170000e-01 5.00000000000000e-01
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8.33503768060000e-01 5.00000000000000e-01 3.32916578170000e-01
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6.66971121710000e-01 3.33028878290000e-01 3.33028878290000e-01
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6.67083421830000e-01 5.00000000000000e-01 8.33503768060000e-01
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8.34030876140000e-01 3.32135680110000e-01 8.34030876140000e-01
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8.33503768060000e-01 5.00000000000000e-01 6.67083421830000e-01
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6.66971121710000e-01 3.33028878290000e-01 6.66971121710000e-01
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6.67864319890000e-01 8.34030876140000e-01 1.65969123860000e-01
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8.34030876140000e-01 6.67864319890000e-01 1.65969123860000e-01
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8.36739040190000e-01 8.36739040190000e-01 0.00000000000000e+00
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6.66859591450000e-01 6.66859591450000e-01 0.00000000000000e+00
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6.67083421830000e-01 8.33503768060000e-01 5.00000000000000e-01
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8.33503768060000e-01 6.67083421830000e-01 5.00000000000000e-01
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8.34030876140000e-01 8.34030876140000e-01 3.32135680110000e-01
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6.66971121710000e-01 6.66971121710000e-01 3.33028878290000e-01
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6.67864319890000e-01 8.34030876140000e-01 8.34030876140000e-01
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8.34030876140000e-01 6.67864319890000e-01 8.34030876140000e-01
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8.34030876140000e-01 8.34030876140000e-01 6.67864319890000e-01
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6.66971121710000e-01 6.66971121710000e-01 6.66971121710000e-01
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Psdj_paw_pw_std/Au.xml"
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# Electronic configuration
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# ========================
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nband 640
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occopt 3
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tsmear 0.002
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nkpt 1
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# Convergence parameters
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# ======================
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ecut 5 # Irrealist. Just to reduce the computation time in order to perform some benchmark
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pawecutdg 5 # Minimal value not converge to run with ecut
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# Control of the SCF cycle
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# ========================
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nstep 5
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toldfe 1.e-7
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# Parallelization
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# ===============
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paral_kgb 1
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npband 16 # Change this line according to the tutorial
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npfft 4 # Change this line according to the tutorial
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timopt -3 # Get timing information of the run in the *.abo (output) file
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##############################################################
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# This section is used only for regression testing of ABINIT #
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##############################################################
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [NCPU_64]
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#%% files_to_test =
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#%% tparal_bandpw_02_MPI64.abo, tolnlines = 170, tolabs = 1.1e-3, tolrel = 1.0e-2
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#%% [paral_info]
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#%% max_nprocs = 64
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#%% nprocs_to_test = 64
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#%% [extra_info]
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#%% authors = F. Bottin, J. Bieder
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#%% keywords =
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#%% description =
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#%%<END TEST_INFO>
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