# Crystalline BCC Na:
#  impose a physical temperature tphysel, and convolute the occupation statistics
#  with the cold-smearing scheme of Marzari, in order to accelerate k-point convergence
#  see Phys Rev B 65, 035111 (2001)

ndtset 9
udtset 3 3

# 4 physical temperatures
tphysel?1 10  K
tphysel?2 50  K
tphysel?3 300 K

# for each temperature, try 3 broadenings
occopt 4
tsmear1? 0.0001  # Hartree
tsmear2? 0.001   # Hartree
tsmear3? 0.005   # Hartree

nstep11 7
toldfe11 1.e-13  # This small value is used to render the code portable
                 # 1.e-12 is usually good for production calculations.
nstep   3

# intermediate k-point grid, where improvement with tsmear can be seen
kptopt 1
ngkpt 6 6 6
nshiftk 2
shiftk
  0.25  0.25  0.25
 -0.25 -0.25 -0.25

getwfk -1
toldfe 1.e-15
ecut 4
natom 1
ntypat 1
typat 1
znucl 11
acell 3*4.2906 Angstr
rprim
-0.5  0.5  0.5
 0.5 -0.5  0.5
 0.5  0.5 -0.5
xred 0 0 0


 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/11na.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t80.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 20
#%% [extra_info]
#%% authors = M. Verstraete
#%% keywords = NC
#%% description = 
#%%   Test tphysel input, which convolutes a physical temperature (tphysel)
#%%   dependence with an artificial cold-smearing (Marzari) to further improve
#%%   k-point convergence. Physical T dependence should be preserved, while
#%%   k-point convergence is sped up.
#%%<END TEST_INFO>