mirror of https://github.com/abinit/abinit.git
105 lines
1.7 KiB
Plaintext
105 lines
1.7 KiB
Plaintext
# Inspired from v9[141]
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# Crystalline silicon
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ndtset 6
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#ndtset 3
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#jdtset 2 3 4
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npband 4
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cprj_in_memory1 0
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cprj_in_memory2 1
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cprj_in_memory3 0
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cprj_in_memory4 1
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cprj_in_memory5 1
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cprj_in_memory6 1
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wfoptalg1 114
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wfoptalg2 114
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wfoptalg3 111
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wfoptalg4 111
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wfoptalg5 111
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wfoptalg6 111
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nblock_lobpcg1 4
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nblock_lobpcg2 4
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# unconverged
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ecut 5
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pawecutdg 10
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nstep 15
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nline 8
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# bands and spinors
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nband 16
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nbdbuf 4
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nspinor 2 nspden 4
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tolvrs 1.0D-20
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kptopt 3
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# severely unconverged
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ngkpt 3*2
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nshiftk 1
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shiftk 3*0
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optforces 1
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optstress 1
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optforces5 2
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optforces6 2
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optstress6 0
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prtwf 0
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prteig 0
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prtden 0
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# Definition of the unit cell: fcc
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# change cell parameter to increase the stress tensor
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#acell 3*10.26
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acell 3*9.5 # Experimental lattice constants in Bohr
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rprim 0.0 0.5 0.5 # FCC primitive vectors (to be scaled by acell)
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0.5 0.0 0.5
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0.5 0.5 0.0
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# Definition of the atom types
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ntypat 1
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znucl 14
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# Definition of the atoms
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natom 2
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typat 1 1
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chksymtnons 0
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# change atomic positions in order to have non-zero forces (so we can test them)
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xred
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0.01 0.02 0.03
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0.24 0.26 0.28
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Si_r.psp8"
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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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#%% [files]
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#%% files_to_test =
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#%% t15.abo, tolnlines= 0, tolabs= 0, tolrel= 0, fld_options = -ridiculous
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = L. Baguet
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#%% keywords = NC,CPRJ
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#%% description = Compare cprj_in_memory=1 with cprj_in_memory=0 (lobpcg2 and chebfi2). NC,nspinor=2.
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#%%<END TEST_INFO>
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