mirror of https://github.com/abinit/abinit.git
100 lines
2.4 KiB
Plaintext
100 lines
2.4 KiB
Plaintext
! 8-atom Si cube, plus one interstitial Mg atom,
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! low ecut, k=(111)/4 (no symm) for relaxation tests.
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! forces are completely nutty with k=0
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ndtset 4
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istatr 8
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istatshft 3
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!Dataset 1 : self-consistent calculation
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prtden1 1
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kptopt1 1
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ngkpt1 2 2 2
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tolwfr1 1.0d-13
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!Dataset 2 : non-self-consistent calculation, for different k points
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getden2 1
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iscf2 -2
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kptopt2 0
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nkpt2 4
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kpt2 0 0 0 0.5 0 0 0.5 0.5 0 0.5 0.5 0.5
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tolwfr2 1.0d-11
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!Dataset 3 : non-self-consistent calculation, for different k points
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getden3 1
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iscf3 -2
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kptopt3 0
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nkpt3 5
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kpt3 0 0 0 0 0 0 ! Try twice, with a different number of bands
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0.5 0 0 0.5 0.5 0 0.5 0.5 0.5
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tolwfr3 1.0d-11
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occopt3 2
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nband3 6 5 2 4 4
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wfoptalg3 3
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eshift3 0.27
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prtvol3 10
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nline3 8
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nstep3 10
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!Dataset 4 : non-self-consistent calculation, with another shift
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getden4 1
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iscf4 -2
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kptopt4 0
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nkpt4 1
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kpt4 0 0 0
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tolwfr4 1.0d-11
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occopt4 2
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nband4 3
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wfoptalg4 3
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eshift4 0.26
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prtvol4 10
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nline4 20
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nstep4 10
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!Common data
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acell 3*10.26311d0
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diemac 12.d0
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ecut 2.99
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natom 9 nband 24
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nstep 15
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ntypat 2
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occopt 1
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typat 8*1 1*2
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xred
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0.000000000000 0.000000000000 0.000000000000
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0.243302629360 0.243302629360 0.243302629360
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0.000000000000 0.500000000000 0.500000000000
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0.243302629360 0.756697370640 0.756697370640
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0.500000000000 0.000000000000 0.500000000000
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0.756697370640 0.243302629360 0.756697370640
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0.500000000000 0.500000000000 0.000000000000
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0.756697370640 0.756697370640 0.243302629360
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0.500000000000 0.500000000000 0.500000000000
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znucl 14 12
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/14si.pspnc, PseudosTM_pwteter/12mg.pspnc"
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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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#%% t45.abo, tolnlines = 5, tolabs = 5.0e-09, tolrel = 1.800e-03
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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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#%% 8 Silicon atoms + 1 interstitial Mg atom.
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#%% Try to get the inner bands (close to the Fermi energy),
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#%% not the lower ones, thanks to wfoptalg=2.
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#%% It works, but it does not seem very efficient.
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#%% Still subject of study.
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#%%<END TEST_INFO>
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