mirror of https://github.com/abinit/abinit.git
180 lines
7.8 KiB
Plaintext
180 lines
7.8 KiB
Plaintext
#ABINIT - INPUT FILE
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#GOLD 107 ATOMS (one vacancy)
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#Process distribution (parallelism) - TO BE ADAPTED
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# autoparal 1
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npkpt 1 npband 8 npfft 4 # 32 MPI processes
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# npkpt 1 npband 8 npfft 8 # 64 MPI processes -1
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# npkpt 1 npband 16 npfft 4 # 64 MPI processes -2
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# npkpt 1 npband 16 npfft 8 # 128 MPI processes
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paral_kgb 1
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bandpp 2
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#Plane wave basis
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ecut 8.
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pawecutdg 10.
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#Self-consistent cycle parameters
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toldfe 1.d-5
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nstep 20
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#K-points and symetries
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nkpt 1
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kpt 3*0.
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kptopt 0
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istwfk *1
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nsym 0
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chksymbreak 0
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#Electronic configuration
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nband 640
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occopt 3
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tsmear 0.002 hartree
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#Activation/deactivation of I/O
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optforces 2
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optstress 1
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prtwf 0
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prtden 0
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prteig 0
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timopt 0
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#Simulation cell
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acell 3*23.01
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rprim 1. 0. 0. 0. 1. 0. 0. 0. 1.
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natom 107
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ntypat 1
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typat 107*1
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znucl 79.
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chkprim 0
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#Atomic positions
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xred
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0.0000000000E+00 1.6326095981E-01 1.6326095981E-01
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1.6326095981E-01 0.0000000000E+00 1.6326095981E-01
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1.6326095981E-01 1.6326095981E-01 0.0000000000E+00
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0.0000000000E+00 1.6641506689E-01 5.0000000000E-01
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1.6641506689E-01 0.0000000000E+00 5.0000000000E-01
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1.6596912386E-01 1.6596912386E-01 3.3213568011E-01
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0.0000000000E+00 0.0000000000E+00 3.3251308046E-01
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0.0000000000E+00 1.6326095981E-01 8.3673904019E-01
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1.6326095981E-01 0.0000000000E+00 8.3673904019E-01
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1.6596912386E-01 1.6596912386E-01 6.6786431989E-01
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0.0000000000E+00 0.0000000000E+00 6.6748691954E-01
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0.0000000000E+00 5.0000000000E-01 1.6641506689E-01
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1.6596912386E-01 3.3213568011E-01 1.6596912386E-01
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1.6641506689E-01 5.0000000000E-01 0.0000000000E+00
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0.0000000000E+00 3.3251308046E-01 0.0000000000E+00
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0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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1.6649623194E-01 3.3291657817E-01 5.0000000000E-01
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1.6649623194E-01 5.0000000000E-01 3.3291657817E-01
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0.0000000000E+00 3.3314040855E-01 3.3314040855E-01
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0.0000000000E+00 5.0000000000E-01 8.3358493311E-01
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1.6596912386E-01 3.3213568011E-01 8.3403087614E-01
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1.6649623194E-01 5.0000000000E-01 6.6708342183E-01
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0.0000000000E+00 3.3314040855E-01 6.6685959145E-01
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0.0000000000E+00 8.3673904019E-01 1.6326095981E-01
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1.6596912386E-01 6.6786431989E-01 1.6596912386E-01
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1.6326095981E-01 8.3673904019E-01 0.0000000000E+00
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0.0000000000E+00 6.6748691954E-01 0.0000000000E+00
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0.0000000000E+00 8.3358493311E-01 5.0000000000E-01
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1.6649623194E-01 6.6708342183E-01 5.0000000000E-01
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1.6596912386E-01 8.3403087614E-01 3.3213568011E-01
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0.0000000000E+00 6.6685959145E-01 3.3314040855E-01
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0.0000000000E+00 8.3673904019E-01 8.3673904019E-01
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1.6596912386E-01 6.6786431989E-01 8.3403087614E-01
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1.6596912386E-01 8.3403087614E-01 6.6786431989E-01
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0.0000000000E+00 6.6685959145E-01 6.6685959145E-01
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3.3213568011E-01 1.6596912386E-01 1.6596912386E-01
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5.0000000000E-01 0.0000000000E+00 1.6641506689E-01
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5.0000000000E-01 1.6641506689E-01 0.0000000000E+00
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3.3251308046E-01 0.0000000000E+00 0.0000000000E+00
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3.3291657817E-01 1.6649623194E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 1.6649623194E-01 3.3291657817E-01
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3.3314040855E-01 0.0000000000E+00 3.3314040855E-01
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3.3213568011E-01 1.6596912386E-01 8.3403087614E-01
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5.0000000000E-01 0.0000000000E+00 8.3358493311E-01
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5.0000000000E-01 1.6649623194E-01 6.6708342183E-01
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3.3314040855E-01 0.0000000000E+00 6.6685959145E-01
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3.3291657817E-01 5.0000000000E-01 1.6649623194E-01
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5.0000000000E-01 3.3291657817E-01 1.6649623194E-01
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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3.3314040855E-01 3.3314040855E-01 0.0000000000E+00
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3.3316116420E-01 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 3.3316116420E-01 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 3.3316116420E-01
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3.3302887829E-01 3.3302887829E-01 3.3302887829E-01
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3.3291657817E-01 5.0000000000E-01 8.3350376806E-01
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5.0000000000E-01 3.3291657817E-01 8.3350376806E-01
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5.0000000000E-01 5.0000000000E-01 6.6683883580E-01
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3.3302887829E-01 3.3302887829E-01 6.6697112171E-01
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3.3213568011E-01 8.3403087614E-01 1.6596912386E-01
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5.0000000000E-01 6.6708342183E-01 1.6649623194E-01
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5.0000000000E-01 8.3358493311E-01 0.0000000000E+00
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3.3314040855E-01 6.6685959145E-01 0.0000000000E+00
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3.3291657817E-01 8.3350376806E-01 5.0000000000E-01
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5.0000000000E-01 6.6683883580E-01 5.0000000000E-01
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5.0000000000E-01 8.3350376806E-01 3.3291657817E-01
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3.3302887829E-01 6.6697112171E-01 3.3302887829E-01
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3.3213568011E-01 8.3403087614E-01 8.3403087614E-01
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5.0000000000E-01 6.6708342183E-01 8.3350376806E-01
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5.0000000000E-01 8.3350376806E-01 6.6708342183E-01
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3.3302887829E-01 6.6697112171E-01 6.6697112171E-01
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6.6786431989E-01 1.6596912386E-01 1.6596912386E-01
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8.3673904019E-01 0.0000000000E+00 1.6326095981E-01
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8.3673904019E-01 1.6326095981E-01 0.0000000000E+00
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6.6748691954E-01 0.0000000000E+00 0.0000000000E+00
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6.6708342183E-01 1.6649623194E-01 5.0000000000E-01
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8.3358493311E-01 0.0000000000E+00 5.0000000000E-01
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8.3403087614E-01 1.6596912386E-01 3.3213568011E-01
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6.6685959145E-01 0.0000000000E+00 3.3314040855E-01
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6.6786431989E-01 1.6596912386E-01 8.3403087614E-01
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8.3673904019E-01 0.0000000000E+00 8.3673904019E-01
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8.3403087614E-01 1.6596912386E-01 6.6786431989E-01
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6.6685959145E-01 0.0000000000E+00 6.6685959145E-01
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6.6708342183E-01 5.0000000000E-01 1.6649623194E-01
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8.3403087614E-01 3.3213568011E-01 1.6596912386E-01
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8.3358493311E-01 5.0000000000E-01 0.0000000000E+00
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6.6685959145E-01 3.3314040855E-01 0.0000000000E+00
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6.6683883580E-01 5.0000000000E-01 5.0000000000E-01
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8.3350376806E-01 3.3291657817E-01 5.0000000000E-01
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8.3350376806E-01 5.0000000000E-01 3.3291657817E-01
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6.6697112171E-01 3.3302887829E-01 3.3302887829E-01
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6.6708342183E-01 5.0000000000E-01 8.3350376806E-01
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8.3403087614E-01 3.3213568011E-01 8.3403087614E-01
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8.3350376806E-01 5.0000000000E-01 6.6708342183E-01
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6.6697112171E-01 3.3302887829E-01 6.6697112171E-01
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6.6786431989E-01 8.3403087614E-01 1.6596912386E-01
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8.3403087614E-01 6.6786431989E-01 1.6596912386E-01
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8.3673904019E-01 8.3673904019E-01 0.0000000000E+00
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6.6685959145E-01 6.6685959145E-01 0.0000000000E+00
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6.6708342183E-01 8.3350376806E-01 5.0000000000E-01
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8.3350376806E-01 6.6708342183E-01 5.0000000000E-01
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8.3403087614E-01 8.3403087614E-01 3.3213568011E-01
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6.6697112171E-01 6.6697112171E-01 3.3302887829E-01
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6.6786431989E-01 8.3403087614E-01 8.3403087614E-01
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8.3403087614E-01 6.6786431989E-01 8.3403087614E-01
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8.3403087614E-01 8.3403087614E-01 6.6786431989E-01
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6.6697112171E-01 6.6697112171E-01 6.6697112171E-01
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% psp_files = au.hpc.paw
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#%% [paral_info]
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#%% nprocs_to_test = 32, 64, 128
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#%% max_nprocs = 128
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#%% [NCPU_32]
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#%% files_to_test = t01_MPI32.out, tolnlines= 0, tolabs= 0.0, tolrel= 0.0
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#%% [NCPU_64]
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#%% files_to_test = t01_MPI64.out, tolnlines= 0, tolabs= 0.0, tolrel= 0.0
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#%% [NCPU_128]
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#%% files_to_test = t01_MPI128.out, tolnlines= 0, tolabs= 0.0, tolrel= 0.0
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#%% [extra_info]
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#%% keywords = PAW,HPC
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#%% authors = M. Torrent
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#%% description = 107 gold atoms (one vacancy) - HPC test
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#%%<END TEST_INFO>
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