mirror of https://gitlab.com/QEF/q-e.git
70 lines
2.3 KiB
Plaintext
70 lines
2.3 KiB
Plaintext
&CONTROL
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calculation='cp'
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verbosity='medium'
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restart_mode='from_scratch'
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nstep=2
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tstress=.false.
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tprnfor=.true.
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dt=20.d0
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outdir='./out'
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ndr=50
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ndw=51
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iprint=1
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isave=1
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/
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&SYSTEM
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ibrav=0
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nat=8
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ntyp=1
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ecutwfc=15.d0
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ecutrho=70.d0
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nr1b=10, nr2b=10, nr3b=10
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occupations='ensemble'
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degauss=0.02d0 !note that this is in Hartree!!
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smearing='gaussian'
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nbnd=16
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/
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&ELECTRONS
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electron_dynamics='cg'
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conv_thr=.5d-5
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maxiter = 75
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pre_state=.false.
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n_inner=2 !number of internal cycles for conjugate gradient iteration
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niter_cold_restart=1 ! frequency in iterations at which a full inner cycle, only for cold smearing, is performed
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lambda_cold=0.03 ! step for inner cycle with cold smearing, used when a not full cycle is performed
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/
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&IONS
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ion_dynamics='verlet'
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ion_velocities='from_input'
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/
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&CELL
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cell_dynamics='none'
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/
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ATOMIC_SPECIES
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Al 26.98 Al.pbe-nl-rrkjus_psl.1.0.0.UPF
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ATOMIC_POSITIONS (bohr)
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Al 0.38638979680975E+01 0.25351466820189E+01 0.17356974571287E+00
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Al 0.11170084475651E+02 0.24820991267141E+01 0.15045756123243E+00
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Al 0.36121307652007E+01 0.77949716785593E+01 -0.29876770172640E+00
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Al 0.11236263095572E+02 0.78334633854816E+01 0.63240544340651E-01
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Al -0.34487039977790E-01 0.12335962378173E+00 0.26508904624709E+01
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Al 0.75132921890052E+01 0.18396126069875E+00 0.26361896205086E+01
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Al -0.44299531873588E-01 0.54165860908632E+01 0.25955987272612E+01
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Al 0.75830107994327E+01 0.53793228264951E+01 0.26120432285539E+01
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ATOMIC_VELOCITIES
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Al -0.54185968422100E-04 -0.91086371743559E-04 0.11225351944843E-03
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Al -0.14206721794647E-03 -0.82841860221267E-04 -0.16037087804444E-04
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Al 0.14774563914571E-03 -0.98885048109135E-04 -0.97624743452438E-04
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Al 0.25453445839662E-03 -0.22434029433772E-05 -0.35144661875216E-04
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Al 0.15214825983471E-04 0.19250354232461E-04 0.22875179004728E-04
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Al 0.22230081311983E-04 0.22283422854674E-03 0.25044108439757E-04
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Al -0.12110390414974E-03 0.75672869462039E-04 0.22392328996021E-04
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Al -0.12236791431932E-03 -0.42700769224023E-04 -0.33758642756781E-04
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CELL_PARAMETERS (angstrom)
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7.9200 0.0000 0.0000
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0.0000 5.6003 0.0000
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0.0000 0.0000 2.8000
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