mirror of https://github.com/abinit/abinit.git
78 lines
1.6 KiB
Plaintext
78 lines
1.6 KiB
Plaintext
# Test silicon linear chain : generate potential and wf at k
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# Multiple values of fftcache
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ndtset 3
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# DATASET 1. Default fftcache
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# DATASET 2. Default fftcache
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fftcache2 1
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# DATASET 3. Default fftcache
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fftcache3 128
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# Geometry
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#-----------------------------
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acell 3*10.00
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natom 2
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ntypat 1
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rprim 1.0 0.0 0.0
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0.0 1.0 0.0
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0.0 0.0 1.0
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typat 1 1
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xred 0.0 0.0 -0.15
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0.0 0.0 0.15
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znucl 14.0
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# DFT
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#-----------------------------
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densty 1.2
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diemac 12.0d0
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ecut 112
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#fftalg 112 This is the default value.
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intxc 1
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istwfk 1 1
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kptopt 0
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kpt 0.00000 0.00000 0.00000
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nband 4
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ngfft 3*96
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nkpt 1
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nline 2
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nstep 2
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nsym 1
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occ 4*2.0d0
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occopt 0
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timopt -1
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tolwfr 1.e-22
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wtk 1.0
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# Output
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#-----------------------------
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prtvol 10
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prtden 0
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prtwf 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosGTH_pwteter/14si.pspgth"
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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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#%% files_to_test =
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#%% t03.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords =
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#%% description =
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#%% Chain of Silicon diatomic molecules (1 Si2 molecule in the cell)
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#%% Uses different values of fftcache. Test similar to B3 of the cpu series (case with ecut=112 and ngfft=3*96).
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#%% The default fftcache=16 seems OK :
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#%% With fftcache=1, the tcpu/ncalls/ndata is 0.028 on testf (the reference machine, 20090912)
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#%% With fftcache=16 (the default), the tcpu/ncalls/ndata is 0.021
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#%% With fftcache=128, the tcpu/ncalls/ndata is 0.021
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#%%<END TEST_INFO>
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