mirror of https://github.com/abinit/abinit.git
81 lines
2.1 KiB
Plaintext
81 lines
2.1 KiB
Plaintext
# ----------------------------------------------
|
|
# - Input file for Abinit -
|
|
# - O simple cubic , 1 special k-pt, low ecut -
|
|
# - Testing GS paw energy with -
|
|
# - different values of 'ortalg' -
|
|
# ----------------------------------------------
|
|
|
|
# 1-PAW options:
|
|
# ---------------------
|
|
pawecutdg 15.
|
|
pawoptmix 1
|
|
pawmixdg 1
|
|
|
|
# 2-Datasets: changing the value of 'ortalg':
|
|
# -------------------------------------------
|
|
ndtset 5
|
|
ortalg1 1
|
|
ortalg2 -1
|
|
ortalg3 2
|
|
ortalg4 -2
|
|
ortalg5 3
|
|
|
|
# 3-Options for output:
|
|
# ---------------------
|
|
prtdos 0 prtwf 0 enunit 2
|
|
|
|
# 4-Parameters governing the convergence:
|
|
# ---------------------------------------
|
|
ecut 3. nband 6 nline 5 ntime 5 nstep 20
|
|
toldfe 1.d-8
|
|
|
|
# 5-Options for the choice of calculation:
|
|
# ----------------------------------------
|
|
ixc 7 occopt 7 tsmear 0.02
|
|
optcell 0 ionmov 0
|
|
so_psp 1
|
|
ortalg 1
|
|
|
|
# 6-Definition of the unit cell:
|
|
# ------------------------------
|
|
acell 3.0 3.5 4.0
|
|
rprim 1.4 0.0 0.0
|
|
0.0 1.4 0.0
|
|
0.0 0.0 1.4
|
|
natom 1 ntypat 1
|
|
typat 1 znucl 8.
|
|
xred 0.00 0.00 0.00
|
|
nsym 1
|
|
|
|
# 7-Definition of K-points :
|
|
# --------------------------
|
|
kptopt 0
|
|
nkpt 1 kptnrm 1 istwfk 1
|
|
kpt 0 0 0
|
|
wtk 1
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "8o.paw"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t05.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -medium
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 1
|
|
#%% [extra_info]
|
|
#%% authors = Unknown
|
|
#%% keywords = PAW
|
|
#%% description =
|
|
#%% O in orthorhombic structure. 1 k point, low ecut. Experimental PAW pseudopotential.
|
|
#%% The aim of this test is to verify that different values
|
|
#%% of input variable 'ortalg' give the same results for
|
|
#%% total energy. 'ortalg' is use in the conjugate gradient
|
|
#%% algorithm which solves, in the case of PAW calculations,
|
|
#%% a generalized eigenproblem (H.|Psi>=Lambda.S|Psi>).
|
|
#%% Three datasets are perfomed ; they must give the same
|
|
#%% total energies values (when converged).
|
|
#%%<END TEST_INFO>
|