mirror of https://gitlab.com/QEF/q-e.git
39 lines
800 B
Plaintext
39 lines
800 B
Plaintext
&control
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calculation = 'scf'
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restart_mode = 'from_scratch'
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tprnfor = .true.
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outdir = './'
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prefix = 'atomns'
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wf_collect = .true.
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forc_conv_thr = 1d-5
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tstress = .true.
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verbosity = 'high'
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/
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&system
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ibrav=4, celldm(1)=4.6511373023748, celldm(3)=2.660003826561779, nat=4, ntyp=1, ecutwfc=150.0, ecutrho=600, nbnd=20, input_dft='pbe'
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occupations = 'smearing'
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degauss = 0.001
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smearing = 'gaussian'
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/
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&electrons
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diagonalization = 'david'
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mixing_beta = 0.5d0
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conv_thr = 1.0d-9
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/
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&ions
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/
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&cell
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/
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ATOMIC_SPECIES
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C 10.8 C_ONCV_PBE-1.0.upf
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K_POINTS automatic
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10 10 6 1 1 1
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ATOMIC_POSITIONS (crystal)
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C 0.00000000 0.00000000 0.00000000
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C 0.33333333 0.66666667 0.00000000
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C 0.00000000 0.00000000 0.50000000
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C 0.66666667 0.33333333 0.50000000
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