mirror of https://gitlab.com/QEF/q-e.git
29 lines
498 B
Plaintext
29 lines
498 B
Plaintext
&control
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calculation='scf'
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tprnfor=.true.
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tstress=.true.
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/
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&system
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ibrav=4
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celldm(1)=4.66
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celldm(3)=2.60
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nat=4
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ecutwfc=45.
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ntyp=1
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nspin=2, tot_magnetization=0.0
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vdw_corr='TS'
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/
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&electrons
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conv_thr=1.0e-8
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mixing_beta=0.5
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mixing_ndim=20
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/
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ATOMIC_SPECIES
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C 12. C.pbe-mt_gipaw.UPF 1
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K_POINTS {gamma}
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ATOMIC_POSITIONS {crystal}
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C 0.00000 1.00000 0.75000
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C 0.66667 0.33333 0.75000
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C 0.00000 1.00000 0.25000
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C 0.33333 0.66667 0.25000
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