mirror of https://github.com/abinit/abinit.git
78 lines
1.9 KiB
Plaintext
78 lines
1.9 KiB
Plaintext
#Test linear chain of atoms
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#Two different psps (Si+Ge), and examine different mixing coefficients
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ndtset 3
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#ndtset 4 ! Does not work on the PIII, for the time being ...
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npsp 2 # Two pseudopotentials to be read
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znucl 14.0 32.0 # znucl(npsp) : Silicon then Germanium
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#Data common to dataset 1, 2, 3
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ntypat 1 # Only one type of pseudo-atom
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ntypalch 1 # This pseudo-atom is alchemical
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mixalch1 0.2 0.8
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mixalch2 0.5 0.5
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mixalch3 0.001 0.999
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typat 1 1
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#Data for dataset 4 : pure Germanium
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ntypat4 2 # Number of types of psps is equal to the number of pseudo atom
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ntypalch4 0 # No alchemical psps
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typat4 2 2 # Take pure Germanium
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#COMMON DATA
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#Ground state
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nqpt 0
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#Common data
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acell 3*10.00
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amu 1.0d0
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densty 1.1 ! This is needed to have exactly the same initialisation as previous tests
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diemac 1.5
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ecut 1.20
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ixc 3
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kptopt 0
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kpt
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0.00000 0.00000 -0.37500
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0.00000 0.00000 -0.12500
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0.00000 0.00000 0.12500
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0.00000 0.00000 0.37500
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natom 2 nband 4
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ngfft 3*16 nkpt 4
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nstep 30
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nsym 1
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occopt 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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symrel 1 0 0 0 1 0 0 0 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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tnons 3*0.0
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toldfe 1.e-12
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wtk 4*0.25
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pp_dirpath "$ABI_PSPDIR"
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pseudos "14si.Hamann_mod, 32ge.SJ_mod"
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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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#%% t95.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% [paral_info]
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#%% max_nprocs = 4
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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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#%% Linear chain of X2 molecules (2 atoms per unit cell),
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#%% using alchemical atoms, GS only.
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#%% The first psp is Si, the second one is Ge, the
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#%% mixing coefficients are 0.2 and 0.8, then
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#%% 0.5 and 0.5 , then 0.001 and 0.999 .
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#%% topics = AtomTypes
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#%%<END TEST_INFO>
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