mirror of https://github.com/abinit/abinit.git
58 lines
1.5 KiB
Plaintext
58 lines
1.5 KiB
Plaintext
# ----------------------------------------
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# - Input file for Abinit -
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# - Ca, simple cubic , 2 k-point -
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# - Testing GS energy and lobpcg -
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# ----------------------------------------
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# 1-Parameters governing the convergence:
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# ---------------------------------------
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ecut 3. nband 6 nline 8 # Prior to v7.11.10 it was nline 10, but this seems too demanding for the accuracy of vm2_ifort15
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bandpp 1 # old default value
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ntime 5 nstep 25
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toldfe 1.d-8
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# 2-Options for the choice of calculation:
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# ----------------------------------------
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ixc 7 occopt 7 tsmear 0.02
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densfor_pred 0 intxc 0 fftalg 400
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optcell 0 ionmov 0
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so_psp 1
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ortalg 1
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wfoptalg 4
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nbdblock 2
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# 3-Definition of the unit cell:
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# ------------------------------
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acell 3.0 3.5 4.0
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rprim 1.4 0.0 0.0
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0.0 1.4 0.0
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0.0 0.0 1.4
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natom 1 ntypat 1
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typat 1 znucl 20.
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xred 0.00 0.00 0.00
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# 6-Definition of K-points :
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# --------------------------
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kptopt 0
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nkpt 2
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kpt 0 0 0
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.3 .3 .3
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosHGH_pwteter/20ca.2.hgh"
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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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#%% t93.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% [paral_info]
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#%% max_nprocs = 2
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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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#%% Test of Ca, simple cubic , 2 k-point. Testing GS energy and lobpcg algorithm.
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#%%<END TEST_INFO>
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