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quantum-espresso/test-suite/epw_mob_ibte_sym/scf.in

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Cleaning and optimization in EPW 1) Complete re-writing of the IBTE (at least an order of magnitude faster). 2) Supporting both k-point symmetry and no-symmetry 3) Creating of a few new modules 4) Addition of a epw_mob_ibte_sym for testing the IBTE using k-point symmetry. Both epw_mob_ibte_sym and epw_mob_ibte should give the same result but epw_mob_ibte_sym is much faster.
2018-10-17 00:06:08 +08:00
&control
calculation = 'scf'
prefix = 'si'
restart_mode = 'from_scratch'
wf_collect = .true.
Move the EPW test-suite pseudo From the pp directory to q-e/pseudo directory.
2019-01-14 01:07:10 +08:00
pseudo_dir = '../../pseudo/'
Cleaning and optimization in EPW 1) Complete re-writing of the IBTE (at least an order of magnitude faster). 2) Supporting both k-point symmetry and no-symmetry 3) Creating of a few new modules 4) Addition of a epw_mob_ibte_sym for testing the IBTE using k-point symmetry. Both epw_mob_ibte_sym and epw_mob_ibte should give the same result but epw_mob_ibte_sym is much faster.
2018-10-17 00:06:08 +08:00
outdir = './'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&system
ibrav = 2
celldm(1) = 10.262
nat = 2
ntyp = 1
ecutwfc = 10
/
&electrons
diagonalization = 'david'
mixing_beta = 0.7
conv_thr = 1.0d-14
/
ATOMIC_SPECIES
Si 28.0855 Si_r.upf
ATOMIC_POSITIONS alat
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS automatic
6 6 6 0 0 0