mirror of https://gitlab.com/QEF/q-e.git
54 lines
1.1 KiB
Plaintext
54 lines
1.1 KiB
Plaintext
BEGIN
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BEGIN_PIMD_INPUT
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&dynamics
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restart_pimd=.false.
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nbeadMD=3
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nunitcells=1
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nblocks=2 !! not used check - only used for first run. restart not working -check
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nstep_block=2 !! not used check - only used for first run. restart not working -check
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iprint=1 !! Freqncy of output print
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run='pioud' !! verlet,ceriotti,pioud
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delt=0.004 !! in fs #time step
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tempMD=300.d0 !! temprature in Kelvin
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gammaMD=0.21d0 !! Damping parameter in(1/fs)
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delta_force=1.d-4 !! Just for atomic potentials not DFT.
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delta_harm=5.d-3 !! Just for atomic potentials not DFT.
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/
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END_PIMD_INPUT
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BEGIN_ENGINE_INPUT
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&CONTROL
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prefix = "diamond"
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tstress = .true.
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/
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&SYSTEM
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ibrav = 2 ,
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nosym_evc= .true.
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a=3.56,
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nat = 2,
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ntyp = 1,
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nspin=1,
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ecutwfc = 25.0,
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ecutrho = 120.0,
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nbnd = 15,
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occupations='smearing',
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smearing='fd'
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degauss=0.001,
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/
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&ELECTRONS
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conv_thr = 1.D-8,
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mixing_beta = 0.3D0,
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/
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&IONS
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/
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ATOMIC_SPECIES
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C 12.0107 C.UPF
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BEGIN_POSITIONS
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ATOMIC_POSITIONS crystal
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C 0.0 0.0 0.000000000
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C 0.25 0.25 0.25
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END_POSITIONS
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K_POINTS automatic
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4 4 4 0 0 0
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END_ENGINE_INPUT
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END
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