mirror of https://gitlab.com/QEF/q-e.git
80 lines
1.3 KiB
Plaintext
80 lines
1.3 KiB
Plaintext
&CONTROL
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calculation='scf'
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dipfield=.false.
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disk_io='low'
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dt=20.0
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etot_conv_thr=1e-05
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forc_conv_thr=0.001
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input_xml_schema_file='WaterP1_0_scf_0.xml'
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iprint=1
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max_seconds=1000000
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nstep=50
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outdir='./'
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prefix='WaterP1_0_scf_0'
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restart_mode='from_scratch'
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title='Default Title'
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tprnfor=.false.
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tstress=.false.
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verbosity='high'
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/
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&SYSTEM
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degauss=0.01
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ecutrho=200.0
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ecutwfc=40.0
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force_symmorphic=.false.
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ibrav=0
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input_dft='PBE'
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lspinorb=.false.
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nat=3
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nbnd=14
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no_t_rev=.false.
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noinv=.false.
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noncolin=.false.
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nosym=.true.
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nosym_evc=.false.
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nspin=1
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ntyp=2
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occupations='smearing'
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smearing='gaussian'
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starting_magnetization(1)=0.0
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starting_magnetization(2)=0.0
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tot_charge=0.0
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use_all_frac=.false.
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/
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&ELECTRONS
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conv_thr=1e-06
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diago_cg_maxiter=20
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diago_full_acc=.false.
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diago_thr_init=0.0
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diagonalization='davidson'
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electron_maxstep=100
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mixing_beta=0.7
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mixing_mode='plain'
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mixing_ndim=8
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tbeta_smoothing=.false.
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tq_smoothing=.false.
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tqr=.false.
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/
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&IONS
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ion_dynamics='bfgs'
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/
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&CELL
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cell_dynamics='bfgs'
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press=0.0
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press_conv_thr=0.5
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/
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ATOMIC_SPECIES
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H 1.00794 H.blyp-vbc.UPF
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O 15.9994 O.blyp-mt.UPF
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ATOMIC_POSITIONS bohr
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O 0.0 0.0 0.0
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H 1.593778 1.01535 0.0
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H 5.373232 1.01535 0.0
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K_POINTS automatic
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2 2 4 1 1 1
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CELL_PARAMETERS bohr
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6.96701 0.0 0.0
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0.0 4.794801 0.0
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0.0 0.0 3.779452
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