mirror of https://github.com/abinit/abinit.git
70 lines
1.5 KiB
Plaintext
70 lines
1.5 KiB
Plaintext
# ----------------------------------------
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# - Input file for Abinit -
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# - Ca, simple cubic , 2 special k-point -
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# - Testing GS paw energy with lobpcg -
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# ----------------------------------------
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# 1-PAW options:
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# ---------------------
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pawecutdg 15.
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pawmixdg 1
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# 2-Options for output:
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# ---------------------
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prtdos 0 prtwf 0 enunit 2
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# 3-Parameters governing the convergence:
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# ---------------------------------------
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nnsclo 1
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ecut 3. nband 6 nline 10 ntime 5 nstep 25
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bandpp 1 # old default value
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toldfe 1.d-8
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# 4-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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# 5-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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nsym 1
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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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0.3 0.3 0.3
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pp_dirpath "$ABI_PSPDIR"
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pseudos "20ca.paw"
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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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#%% t94.abo, tolnlines = 0, tolabs = 2.089e-10, tolrel = 2.000e-02
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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 = PAW
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#%% description =
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#%% Test of Ca, simple cubic , 2 k-point.
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#%% Testing GS PAW energy and lobpcg algorithm.
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#%% topics = PAW
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#%%<END TEST_INFO>
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