# FCC Al; 2 special points # XML data from ATOMPAW designed for the code ABINIT # test of input variable "accuracy" ndtset 7 acell 3*7.60 ecut 10 enunit 2 ixc 11 kptopt 0 kpt 1 1 1 1 2 2 kptnrm 4 natom 1 nband 4 nkpt 2 nsym 24 ntypat 1 occopt 4 rprim 0 .5 .5 .5 0 .5 .5 .5 0 symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1 -1 0 0 -1 0 1 -1 1 0 0 -1 1 0 -1 0 1 -1 0 -1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0 0 -1 1 1 -1 0 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 1 -1 0 0 -1 0 0 -1 1 -1 0 0 -1 1 0 -1 0 1 0 1 0 1 0 0 0 0 1 0 0 1 0 1 0 1 0 0 1 0 0 0 0 1 0 1 0 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 -1 0 1 -1 1 0 -1 0 0 0 0 -1 0 1 -1 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 -1 0 0 -1 1 0 -1 0 0 -1 0 1 -1 0 0 -1 1 -1 1 0 -1 0 0 -1 0 1 tnons 72*0.0d0 tolwfr1 1.0d-16 tsmear 0.05 wtk 1 3 xred 0.0 0.0 0.0 znucl 13.0 13.0 13.0 13.0 typat 1 # test of input variable "accuracy" accuracy1 0 accuracy2 1 accuracy3 2 accuracy4 3 accuracy5 4 accuracy6 5 accuracy7 6 pawecutdg 15 pp_dirpath "$ABI_PSPDIR" pseudos "Al.GGA_PBE-Atompaw3.1-paw.xml" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = t64.out, tolnlines=149, tolabs=6.00e-05, tolrel=2.00e-05 #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = F. Jollet #%% keywords = XML, PAW #%% description = Test of input variable "accuracy" (F. Jollet) #%%