mirror of https://github.com/abinit/abinit.git
79 lines
2.0 KiB
Plaintext
79 lines
2.0 KiB
Plaintext
# Crystalline alpha-quartz: GS calculations with UPF2 pseudos
|
|
ndtset 2
|
|
|
|
ecut 25 # 35
|
|
rmm_diis 1
|
|
nband1 32
|
|
tolvrs 1.0d-8
|
|
vloc_rcut 100 # Large value --> no cutoff
|
|
|
|
###################################
|
|
# Dataset 1: SCF run with useylm 0
|
|
###################################
|
|
useylm1 0
|
|
wfinit1 2
|
|
|
|
###################################
|
|
# Dataset 2: SCF run with useylm 1
|
|
###################################
|
|
useylm2 1
|
|
getwfk2 -1
|
|
|
|
#################### COMMON PART #########################
|
|
|
|
nstep 20
|
|
diemac 4.0
|
|
|
|
# Definition of the k-point grid
|
|
occopt 1 # Semiconductor
|
|
ngkpt 2 2 2
|
|
nshiftk 1
|
|
shiftk 0.0 0.0 0.0 # Gamma-centered
|
|
|
|
# Definition of the atom types
|
|
npsp 2
|
|
znucl 14 8
|
|
ntypat 2
|
|
|
|
# Definition of the atoms
|
|
natom 9
|
|
typat 3*1 6*2
|
|
|
|
# Experimental parameters (Wyckoff pag 312)
|
|
# u(Si)= 0.465
|
|
# x= 0.415 ; y= 0.272 ; z= 0.120
|
|
acell 2*4.91304 5.40463 Angstrom
|
|
|
|
xred 0.465 0.000 0.000 #Si
|
|
0.000 0.465 2/3 #Si
|
|
-0.465 -0.465 1/3 #Si
|
|
0.415 0.272 0.120 #O
|
|
-0.143 -0.415 0.4533333333333333 #O
|
|
-0.272 0.143 0.7866666666666666 #O
|
|
0.143 -0.272 -0.120 #O
|
|
0.272 0.415 0.5466666666666666 #O
|
|
-0.415 -0.143 0.2133333333333333 #O
|
|
|
|
rprim 5.0000000000e-01 -8.6602540378e-01 0.0000000000e+00
|
|
5.0000000000e-01 8.6602540378e-01 0.0000000000e+00
|
|
0.0000000000e+00 0.0000000000e+00 1.0000000000e+00
|
|
|
|
pp_dirpath "$ABI_PSPDIR/Psdj_nc_sr_04_pbe_std_psp8"
|
|
pseudos "Si.upf, O.upf"
|
|
#pseudos "Si.psp8, O.psp8"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test = t130.abo, tolnlines = 0, tolabs = 0.0e-03, tolrel = 0.0e-02, fld_options=-medium
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 12
|
|
#%% [extra_info]
|
|
#%% authors = M. Giantomassi
|
|
#%% keywords = NC, UPF2
|
|
#%% description =
|
|
#%% Crystalline alpha-quartz: GS calculations with UPF2 pseudos.
|
|
#%% Test scalar-relativistic pseudos with useylm 0 and 1.
|
|
#%%<END TEST_INFO>
|