################################################
# TEST STRUCTURE VARIABLE. SEE DESCRIPTION BELOW
################################################
ndtset  5

# This is just to test the prefix variables replacing the old files file.
# Note the `varname = ""` format that will be searched by runtests.py to decide whether
# prefix variables should be added to the initial input file before running.
#
indata_prefix = "t04.indata"
outdata_prefix = "t04.outdata"
tmpdata_prefix = "t04.tmpdata"
output_file = "t04.output"
pp_dirpath "$ABI_PSPDIR"
pseudos = "PseudosTM_pwteter/12mg.pspnc, 05b.soft_tm"

# MgB2 lattice structure.
## ntypat  2
## znucl   12 5
## natom   3
## typat   1*1 2*2
## acell   2*3.086  3.523 Angstrom
## rprim   0.866025403784439  0.5  0.0
##        -0.866025403784439  0.5  0.0
##         0.0                0.0  1.0
## # Atomic positions
## xred
##  0.0  0.0  0.0 # Mg
##  1/3  2/3  0.5 # B
##  2/3  1/3  0.5 # B


# Test POSCAR format
# Remember that positions and lattice vectors must be given with enough digits
structure1 "poscar:t04_POSCAR"

structure2 "abifile:t04.outdata_DS1_GSR.nc"

structure3 "abifile:t04.outdata_DS1_HIST.nc"

structure4 "abivars:mgb2.ucell"

structure5 "poscar:t04_cart_POSCAR"

# Global variables
ngkpt   4 4 4
nshiftk 1
shiftk  0.0 0.0 0.0
occopt  4
tsmear  0.03
tolvrs  1.0e-10
ecut    28/2 Hartree
nband   8

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% exec_args = --dry-run
#%% [files]
#%% files_to_test =
#%%   t04.output, tolnlines = 0, tolabs = 1.1e-06, tolrel = 1.1e-04
#%% [paral_info]
#%% max_nprocs = 2
#%% [shell]
#%% pre_commands =
#%%   pw_cp PseudosTM_pwteter/12mg.pspnc 12mg.pspnc;
#%%   pw_cp 05b.soft_tm 05b.soft_tm;
#%%   iw_cp t04_POSCAR t04_POSCAR;
#%%   iw_cp t04_cart_POSCAR t04_cart_POSCAR;
#%%   iw_cp mgb2.ucell mgb2.ucell;
#%%   iw_cp t04.outdata_DS1_GSR.nc t04.outdata_DS1_GSR.nc;
#%%   iw_cp t04.outdata_DS1_HIST.nc t04.outdata_DS1_HIST.nc;
#%% [extra_info]
#%% authors = M. Giantomassi
#%% keywords = POSCAR
#%% description =
#%%  Test the `structure` variable used to specify the crystalline structure
#%%  without having to enter explicitly natom, ntypat, typat and znucl.
#%%  Different options are tested. Initialize structure from:
#%%
#%%    1) An external POSCAR file with symbols (VASP5 format)
#%%    2) An external netcdf file produced by Abinit.
#%%    3) An external txt file with Abinit variables.
#%%
#%%  Test also the prefix variables that replace the old files file.
#%%
#%% topics = UnitCell
#%%<END TEST_INFO>